CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2H	¹A_g
1	2	yes	C2	¹A
1	3	no	CI	¹A_g

Conformer 1 (C2H)

Jump to S1C2 S1C3

Energy calculated at wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-306.492653
Energy at 298.15K
HF Energy	-306.492653
Nuclear repulsion energy	226.826707

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at wB97X-D/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3180	3042	0.00
2	A_g	3064	2931	0.00
3	A_g	1836	1756	0.00
4	A_g	1456	1393	0.00
5	A_g	1408	1347	0.00
6	A_g	1295	1239	0.00
7	A_g	1023	979	0.00
8	A_g	697	667	0.00
9	A_g	527	505	0.00
10	A_g	365	349	0.00
11	A_u	3130	2994	3.91
12	A_u	1458	1394	21.74
13	A_u	966	925	6.12
14	A_u	356	341	6.08
15	A_u	68	65	9.81
16	A_u	70i	67i	2.75
17	B_g	3130	2995	0.00
18	B_g	1463	1400	0.00
19	B_g	1079	1032	0.00
20	B_g	627	600	0.00
21	B_g	50i	48i	0.00
22	B_u	3181	3043	11.68
23	B_u	3064	2931	0.55
24	B_u	1831	1752	293.04
25	B_u	1457	1394	28.66
26	B_u	1397	1337	71.97
27	B_u	1146	1096	77.37
28	B_u	924	884	23.49
29	B_u	553	529	42.36
30	B_u	243	232	17.30

Unscaled Zero Point Vibrational Energy (zpe) 20402.7 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 19517.2 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/aug-cc-pVTZ

A	B	C
0.17824	0.11289	0.07090

See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.052	0.744	0.000
C2	0.052	-0.744	0.000
C3	1.174	1.581	0.000
C4	-1.174	-1.581	0.000
O5	-1.174	1.229	0.000
O6	1.174	-1.229	0.000
H7	0.894	2.629	0.000
H8	-0.894	-2.629	0.000
H9	1.780	1.355	0.878
H10	1.780	1.355	-0.878
H11	-1.780	-1.355	0.878
H12	-1.780	-1.355	-0.878

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4915	1.4850	2.5818	1.2226	2.3227	2.1096	3.4768	2.1212	2.1212	2.8570	2.8570
C2	1.4915		2.5818	1.4850	2.3227	1.2226	3.4768	2.1096	2.8570	2.8570	2.1212	2.1212
C3	1.4850	2.5818		3.9391	2.3752	2.8097	1.0851	4.6912	1.0897	1.0897	4.2568	4.2568
C4	2.5818	1.4850	3.9391		2.8097	2.3752	4.6912	1.0851	4.2568	4.2568	1.0897	1.0897
O5	1.2226	2.3227	2.3752	2.8097		3.3993	2.4983	3.8681	3.0843	3.0843	2.7954	2.7954
O6	2.3227	1.2226	2.8097	2.3752	3.3993		3.8681	2.4983	2.7954	2.7954	3.0843	3.0843
H7	2.1096	3.4768	1.0851	4.6912	2.4983	3.8681		5.5545	1.7825	1.7825	4.8784	4.8784
H8	3.4768	2.1096	4.6912	1.0851	3.8681	2.4983	5.5545		4.8784	4.8784	1.7825	1.7825
H9	2.1212	2.8570	1.0897	4.2568	3.0843	2.7954	1.7825	4.8784		1.7554	4.4741	4.8061
H10	2.1212	2.8570	1.0897	4.2568	3.0843	2.7954	1.7825	4.8784	1.7554		4.8061	4.4741
H11	2.8570	2.1212	4.2568	1.0897	2.7954	3.0843	4.8784	1.7825	4.4741	4.8061		1.7554
H12	2.8570	2.1212	4.2568	1.0897	2.7954	3.0843	4.8784	1.7825	4.8061	4.4741	1.7554

picture of 2,3-Butanedione state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.315	C1	C2	O6	117.359
C1	C3	H7	109.351	C1	C3	H9	109.996
C1	C3	H10	109.996	C2	C1	C3	120.315
C2	C1	O5	117.359	C2	C4	H8	109.351
C2	C4	H11	109.996	C2	C4	H12	109.996
C3	C1	O5	122.326	C4	C2	O6	122.326
H7	C3	H9	110.088	H7	C3	H10	110.088
H8	C4	H11	110.088	H8	C4	H12	110.088
H9	C3	H10	107.302	H11	C4	H12	107.302

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.661
2	C	0.661
3	C	-0.739
4	C	-0.739
5	O	-0.765
6	O	-0.765
7	H	0.245
8	H	0.245
9	H	0.299
10	H	0.299
11	H	0.299
12	H	0.299

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.620	7.815	0.000
y	7.815	-36.608	0.000
z	0.000	0.000	-33.570

Traceless
	x	y	z
x	-3.531	7.815	0.000
y	7.815	-0.513	0.000
z	0.000	0.000	4.044

Polar
3z²-r²	8.089
x²-y²	-2.012
xy	7.815
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.366	0.155	0.000
y	0.155	8.830	0.000
z	0.000	0.000	6.035

<r²> (average value of r²) Å²

<r²>	162.107
(<r²>)^1/2	12.732

Conformer 2 (C2)

Jump to S1C1 S1C3

Energy calculated at wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-306.492666
Energy at 298.15K	-306.498827
HF Energy	-306.492666
Nuclear repulsion energy	226.816947

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at wB97X-D/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3185	3047	0.00
2	A	3138	3002	3.95
3	A	3071	2938	0.10
4	A	1836	1756	0.17
5	A	1469	1405	20.61
6	A	1464	1401	0.50
7	A	1415	1354	0.45
8	A	1296	1240	0.03
9	A	1028	984	0.00
10	A	977	934	6.05
11	A	697	667	0.01
12	A	528	506	0.02
13	A	374	358	0.99
14	A	360	344	5.14
15	A	119	114	0.11
16	A	57	54	12.48
17	B	3186	3048	11.02
18	B	3138	3002	0.62
19	B	3071	2937	0.58
20	B	1831	1752	292.18
21	B	1474	1410	0.94
22	B	1465	1402	29.20
23	B	1406	1345	69.24
24	B	1147	1097	76.11
25	B	1085	1038	0.34
26	B	929	889	24.95
27	B	635	608	0.20
28	B	554	530	42.18
29	B	251	241	16.97
30	B	119	113	0.18

Unscaled Zero Point Vibrational Energy (zpe) 20652.7 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 19756.3 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/aug-cc-pVTZ

A	B	C
0.17833	0.11279	0.07089

See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.075	0.773	-0.027
C2	0.075	-0.773	-0.027
C3	1.181	1.584	0.062
C4	-1.181	-1.584	0.062
O5	-1.181	1.251	-0.068
O6	1.181	-1.251	-0.068
H7	1.058	2.525	-0.469
H8	-1.058	-2.525	-0.469
H9	1.360	1.814	1.115
H10	2.029	1.016	-0.306
H11	-1.360	-1.814	1.115
H12	-2.029	-1.016	-0.306

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5533	1.4972	2.6050	1.2059	2.3822	2.1323	3.4695	2.1092	2.1363	3.1066	2.6643
C2	1.5533		2.6050	1.4972	2.3822	1.2059	3.4695	2.1323	3.1066	2.6643	2.1092	2.1363
C3	1.4972	2.6050		3.9510	2.3888	2.8377	1.0876	4.7090	1.0931	1.0854	4.3716	4.1471
C4	2.6050	1.4972	3.9510		2.8377	2.3888	4.7090	1.0876	4.3716	4.1471	1.0931	1.0854
O5	1.2059	2.3822	2.3888	2.8377		3.4408	2.6071	3.7988	2.8596	3.2278	3.2904	2.4319
O6	2.3822	1.2059	2.8377	2.3888	3.4408		3.7988	2.6071	3.2904	2.4319	2.8596	3.2278
H7	2.1323	3.4695	1.0876	4.7090	2.6071	3.7988		5.4749	1.7631	1.8019	5.2138	4.7005
H8	3.4695	2.1323	4.7090	1.0876	3.7988	2.6071	5.4749		5.2138	4.7005	1.7631	1.8019
H9	2.1092	3.1066	1.0931	4.3716	2.8596	3.2904	1.7631	5.2138		1.7621	4.5345	4.6387
H10	2.1363	2.6643	1.0854	4.1471	3.2278	2.4319	1.8019	4.7005	1.7621		4.6387	4.5389
H11	3.1066	2.1092	4.3716	1.0931	3.2904	2.8596	5.2138	1.7631	4.5345	4.6387		1.7621
H12	2.6643	2.1363	4.1471	1.0854	2.4319	3.2278	4.7005	1.8019	4.6387	4.5389	1.7621

picture of 2,3-Butanedione state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	117.280	C1	C2	O6	118.862
C1	C3	H7	110.162	C1	C3	H9	108.015
C1	C3	H10	110.612	C2	C1	C3	117.280
C2	C1	O5	118.862	C2	C4	H8	110.162
C2	C4	H11	108.015	C2	C4	H12	110.612
C3	C1	O5	123.837	C4	C2	O6	123.837
H7	C3	H9	107.900	H7	C3	H10	112.037
H8	C4	H11	107.900	H8	C4	H12	112.037
H9	C3	H10	107.968	H11	C4	H12	107.968

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.662
2	C	0.662
3	C	-0.734
4	C	-0.734
5	O	-0.767
6	O	-0.767
7	H	0.245
8	H	0.245
9	H	0.291
10	H	0.302
11	H	0.291
12	H	0.302

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.130	0.130
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.623	7.818	0.000
y	7.818	-36.595	0.000
z	0.000	0.000	-33.571

Traceless
	x	y	z
x	-3.540	7.818	0.000
y	7.818	-0.498	0.000
z	0.000	0.000	4.038

Polar
3z²-r²	8.076
x²-y²	-2.028
xy	7.818
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.355	0.157	0.000
y	0.157	8.831	0.000
z	0.000	0.000	6.038

<r²> (average value of r²) Å²

<r²>	162.147
(<r²>)^1/2	12.734

Conformer 3 (CI)

Jump to S1C1 S1C2

Energy calculated at wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-306.492581
Energy at 298.15K
HF Energy	-306.492581
Nuclear repulsion energy	226.838325

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at wB97X-D/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3183	3045	0.00
2	A_g	3134	2998	0.00
3	A_g	3067	2934	0.00
4	A_g	1834	1755	0.00
5	A_g	1461	1397	0.00
6	A_g	1461	1397	0.00
7	A_g	1404	1343	0.00
8	A_g	1297	1240	0.00
9	A_g	1075	1028	0.00
10	A_g	1022	978	0.00
11	A_g	696	666	0.00
12	A_g	621	595	0.00
13	A_g	526	503	0.00
14	A_g	366	350	0.00
15	A_g	59	57	0.00
16	A_u	3184	3046	11.57
17	A_u	3134	2998	3.96
18	A_u	3067	2934	0.59
19	A_u	1831	1751	292.94
20	A_u	1462	1398	29.87
21	A_u	1455	1392	21.67
22	A_u	1393	1333	69.86
23	A_u	1147	1097	78.13
24	A_u	961	919	6.04
25	A_u	923	883	23.34
26	A_u	552	528	42.75
27	A_u	346	331	6.91
28	A_u	240	230	17.24
29	A_u	63	60	1.65
30	A_u	18i	17i	10.01

Unscaled Zero Point Vibrational Energy (zpe) 20472.6 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 19584.1 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/aug-cc-pVTZ

A	B	C
0.17830	0.11289	0.07091

See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	0.000	-0.775
C2	-0.012	-0.000	0.775
C3	1.357	-0.000	-1.426
C4	-1.357	0.000	1.426
O5	-1.032	-0.000	-1.377
O6	1.032	0.000	1.377
H7	1.928	0.868	-1.095
H8	-1.928	-0.868	1.095
H9	1.928	-0.868	-1.095
H10	1.253	-0.000	-2.506
H11	-1.928	0.868	1.095
H12	-1.253	0.000	2.506

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5493	1.4938	2.5916	1.2059	2.3810	2.1278	2.8314	2.1277	2.1302	2.8311	3.5164
C2	1.5493		2.5916	1.4938	2.3810	1.2059	2.8314	2.1278	2.8311	3.5164	2.1277	2.1302
C3	1.4938	2.5916		3.9364	2.3895	2.8216	1.0908	4.2311	1.0908	1.0855	4.2309	4.7193
C4	2.5916	1.4938	3.9364		2.8216	2.3895	4.2311	1.0908	4.2309	4.7193	1.0908	1.0855
O5	1.2059	2.3810	2.3895	2.8216		3.4418	3.0980	2.7693	3.0981	2.5488	2.7690	3.8897
O6	2.3810	1.2059	2.8216	2.3895	3.4418		2.7693	3.0980	2.7690	3.8897	3.0981	2.5488
H7	2.1278	2.8314	1.0908	4.2311	3.0980	2.7693		4.7632	1.7366	1.7894	4.4352	4.8831
H8	2.8314	2.1278	4.2311	1.0908	2.7693	3.0980	4.7632		4.4352	4.8831	1.7366	1.7894
H9	2.1277	2.8311	1.0908	4.2309	3.0981	2.7690	1.7366	4.4352		1.7894	4.7629	4.8829
H10	2.1302	3.5164	1.0855	4.7193	2.5488	3.8897	1.7894	4.8831	1.7894		4.8829	5.6041
H11	2.8311	2.1277	4.2309	1.0908	2.7690	3.0981	4.4352	1.7366	4.7629	4.8829		1.7894
H12	3.5164	2.1302	4.7193	1.0855	3.8897	2.5488	4.8831	1.7894	4.8829	5.6041	1.7894

picture of 2,3-Butanedione state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.767	C1	C2	O6	119.055
C1	C3	H7	109.837	C1	C3	H9	109.835
C1	C3	H10	110.348	C2	C1	C3	116.767
C2	C1	O5	119.055	C2	C4	H8	109.837
C2	C4	H11	109.835	C2	C4	H12	110.348
C3	C1	O5	124.179	C4	C2	O6	124.179
H7	C3	H9	105.496	H7	C3	H10	110.609
H8	C4	H11	105.496	H8	C4	H12	110.609
H9	C3	H10	110.609	H11	C4	H12	110.609

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.659
2	C	0.659
3	C	-0.735
4	C	-0.735
5	O	-0.766
6	O	-0.766
7	H	0.299
8	H	0.299
9	H	0.299
10	H	0.245
11	H	0.299
12	H	0.245

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.781	-0.000	-7.832
y	-0.000	-33.567	-0.000
z	-7.832	-0.000	-38.446

Traceless
	x	y	z
x	-0.775	-0.000	-7.832
y	-0.000	4.047	-0.000
z	-7.832	-0.000	-3.272

Polar
3z²-r²	-6.544
x²-y²	-3.214
xy	-0.000
xz	-7.832
yz	-0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.386	0.000	-0.083
y	0.000	6.035	0.000
z	-0.083	0.000	8.793

<r²> (average value of r²) Å²

<r²>	162.096
(<r²>)^1/2	12.732

All results from a given calculation for C₄H₆O₂ (2,3-Butanedione)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

Conformer 3 (CI)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C4H6O2 (2,3-Butanedione)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

Conformer 3 (CI)

All results from a given calculation for C₄H₆O₂ (2,3-Butanedione)