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/6-311G**

	hartrees
Energy at 0K	-306.458908
Energy at 298.15K
HF Energy	-306.458908
Nuclear repulsion energy	226.547677

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3179	3040	0.00
2	A_g	3061	2928	0.00
3	A_g	1850	1770	0.00
4	A_g	1457	1394	0.00
5	A_g	1406	1345	0.00
6	A_g	1297	1240	0.00
7	A_g	1019	975	0.00
8	A_g	697	667	0.00
9	A_g	532	509	0.00
10	A_g	366	350	0.00
11	A_u	3131	2995	6.43
12	A_u	1457	1394	25.44
13	A_u	962	920	6.11
14	A_u	355	339	4.65
15	A_u	79	75	6.75
16	A_u	61i	58i	4.52
17	B_g	3131	2995	0.00
18	B_g	1462	1399	0.00
19	B_g	1076	1029	0.00
20	B_g	628	600	0.00
21	B_g	36i	34i	0.00
22	B_u	3179	3041	13.56
23	B_u	3061	2928	1.07
24	B_u	1844	1764	268.52
25	B_u	1459	1395	30.02
26	B_u	1393	1332	80.74
27	B_u	1143	1094	85.80
28	B_u	922	882	19.76
29	B_u	552	528	42.31
30	B_u	242	232	16.77

Unscaled Zero Point Vibrational Energy (zpe) 20421.7 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 19533.4 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/6-311G**

A	B	C
0.17752	0.11281	0.07076

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.054	0.744	0.000
C2	0.054	-0.744	0.000
C3	1.177	1.582	0.000
C4	-1.177	-1.582	0.000
O5	-1.177	1.228	0.000
O6	1.177	-1.228	0.000
H7	0.894	2.632	0.000
H8	-0.894	-2.632	0.000
H9	1.783	1.357	0.880
H10	1.783	1.357	-0.880
H11	-1.783	-1.357	0.880
H12	-1.783	-1.357	-0.880

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4928	1.4881	2.5830	1.2225	2.3245	2.1121	3.4794	2.1267	2.1267	2.8602	2.8602
C2	1.4928		2.5830	1.4881	2.3245	1.2225	3.4794	2.1121	2.8602	2.8602	2.1267	2.1267
C3	1.4881	2.5830		3.9427	2.3795	2.8096	1.0874	4.6950	1.0920	1.0920	4.2626	4.2626
C4	2.5830	1.4881	3.9427		2.8096	2.3795	4.6950	1.0874	4.2626	4.2626	1.0920	1.0920
O5	1.2225	2.3245	2.3795	2.8096		3.4011	2.5019	3.8700	3.0904	3.0904	2.7969	2.7969
O6	2.3245	1.2225	2.8096	2.3795	3.4011		3.8700	2.5019	2.7969	2.7969	3.0904	3.0904
H7	2.1121	3.4794	1.0874	4.6950	2.5019	3.8700		5.5593	1.7860	1.7860	4.8840	4.8840
H8	3.4794	2.1121	4.6950	1.0874	3.8700	2.5019	5.5593		4.8840	4.8840	1.7860	1.7860
H9	2.1267	2.8602	1.0920	4.2626	3.0904	2.7969	1.7860	4.8840		1.7593	4.4815	4.8145
H10	2.1267	2.8602	1.0920	4.2626	3.0904	2.7969	1.7860	4.8840	1.7593		4.8145	4.4815
H11	2.8602	2.1267	4.2626	1.0920	2.7969	3.0904	4.8840	1.7860	4.4815	4.8145		1.7593
H12	2.8602	2.1267	4.2626	1.0920	2.7969	3.0904	4.8840	1.7860	4.8145	4.4815	1.7593

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	120.120	C1	C2	O6	117.414
C1	C3	H7	109.197	C1	C3	H9	110.086
C1	C3	H10	110.086	C2	C1	C3	120.120
C2	C1	O5	117.414	C2	C4	H8	109.197
C2	C4	H11	110.086	C2	C4	H12	110.086
C3	C1	O5	122.466	C4	C2	O6	122.466
H7	C3	H9	110.066	H7	C3	H10	110.066
H8	C4	H11	110.066	H8	C4	H12	110.066
H9	C3	H10	107.323	H11	C4	H12	107.323

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.148
2	C	0.148
3	C	-0.322
4	C	-0.322
5	O	-0.275
6	O	-0.275
7	H	0.147
8	H	0.147
9	H	0.151
10	H	0.151
11	H	0.151
12	H	0.151

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	-38.405	7.361	0.000
y	7.361	-36.506	0.000
z	0.000	0.000	-33.448

Traceless
	x	y	z
x	-3.428	7.361	0.000
y	7.361	-0.579	0.000
z	0.000	0.000	4.007

Polar
3z²-r²	8.014
x²-y²	-1.899
xy	7.361
xz	0.000
yz	0.000

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

	x	y	z
x	8.298	0.146	0.000
y	0.146	7.571	0.000
z	0.000	0.000	5.039

<r²> (average value of r²) Å²

<r²>	162.320
(<r²>)^1/2	12.740

Conformer 2 (C2)

Jump to S1C1 S1C3

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-306.458918
Energy at 298.15K	-306.465055
HF Energy	-306.458918
Nuclear repulsion energy	226.544441

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	3046	0.00
2	A	3139	3003	6.42
3	A	3068	2934	0.17
4	A	1850	1770	0.17
5	A	1467	1403	24.25
6	A	1464	1400	0.55
7	A	1411	1350	0.54
8	A	1298	1241	0.02
9	A	1024	980	0.01
10	A	970	928	6.15
11	A	697	667	0.01
12	A	533	510	0.02
13	A	374	358	0.63
14	A	358	342	4.12
15	A	116	111	0.13
16	A	60	57	11.09
17	B	3185	3046	12.90
18	B	3139	3003	0.51
19	B	3068	2934	1.11
20	B	1844	1764	267.71
21	B	1472	1408	1.19
22	B	1465	1401	29.97
23	B	1399	1338	78.97
24	B	1145	1095	84.26
25	B	1081	1034	0.26
26	B	927	887	21.14
27	B	635	607	0.16
28	B	553	528	42.08
29	B	251	240	16.43
30	B	112	107	0.26

Unscaled Zero Point Vibrational Energy (zpe) 20643.0 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 19745.0 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/6-311G**

A	B	C
0.17760	0.11272	0.07076

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.076	0.773	-0.027
C2	0.076	-0.773	-0.027
C3	1.183	1.583	0.062
C4	-1.183	-1.583	0.062
O5	-1.183	1.250	-0.069
O6	1.183	-1.250	-0.069
H7	1.063	2.525	-0.473
H8	-1.063	-2.525	-0.473
H9	1.364	1.816	1.117
H10	2.032	1.010	-0.305
H11	-1.364	-1.816	1.117
H12	-2.032	-1.010	-0.305

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5532	1.4997	2.6043	1.2064	2.3829	2.1367	3.4710	2.1145	2.1396	3.1098	2.6616
C2	1.5532		2.6043	1.4997	2.3829	1.2064	3.4710	2.1367	3.1098	2.6616	2.1145	2.1396
C3	1.4997	2.6043		3.9521	2.3934	2.8354	1.0901	4.7120	1.0956	1.0878	4.3765	4.1469
C4	2.6043	1.4997	3.9521		2.8354	2.3934	4.7120	1.0901	4.3765	4.1469	1.0956	1.0878
O5	1.2064	2.3829	2.3934	2.8354		3.4421	2.6146	3.7979	2.8665	3.2331	3.2919	2.4256
O6	2.3829	1.2064	2.8354	2.3934	3.4421		3.7979	2.6146	3.2919	2.4256	2.8665	3.2331
H7	2.1367	3.4710	1.0901	4.7120	2.6146	3.7979		5.4788	1.7669	1.8059	5.2214	4.7016
H8	3.4710	2.1367	4.7120	1.0901	3.7979	2.6146	5.4788		5.2214	4.7016	1.7669	1.8059
H9	2.1145	3.1098	1.0956	4.3765	2.8665	3.2919	1.7669	5.2214		1.7658	4.5428	4.6418
H10	2.1396	2.6616	1.0878	4.1469	3.2331	2.4256	1.8059	4.7016	1.7658		4.6418	4.5389
H11	3.1098	2.1145	4.3765	1.0956	3.2919	2.8665	5.2214	1.7669	4.5428	4.6418		1.7658
H12	2.6616	2.1396	4.1469	1.0878	2.4256	3.2331	4.7016	1.8059	4.6418	4.5389	1.7658

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	117.085	C1	C2	O6	118.885
C1	C3	H7	110.184	C1	C3	H9	108.116
C1	C3	H10	110.555	C2	C1	C3	117.085
C2	C1	O5	118.885	C2	C4	H8	110.184
C2	C4	H11	108.116	C2	C4	H12	110.555
C3	C1	O5	124.009	C4	C2	O6	124.009
H7	C3	H9	107.880	H7	C3	H10	112.023
H8	C4	H11	107.880	H8	C4	H12	112.023
H9	C3	H10	107.941	H11	C4	H12	107.941

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.148
2	C	0.148
3	C	-0.322
4	C	-0.322
5	O	-0.276
6	O	-0.276
7	H	0.147
8	H	0.147
9	H	0.151
10	H	0.152
11	H	0.151
12	H	0.152

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	0.132	0.132
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.413	7.365	0.000
y	7.365	-36.488	0.000
z	0.000	0.000	-33.446

Traceless
	x	y	z
x	-3.446	7.365	0.000
y	7.365	-0.558	0.000
z	0.000	0.000	4.004

Polar
3z²-r²	8.008
x²-y²	-1.925
xy	7.365
xz	0.000
yz	0.000

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

	x	y	z
x	8.288	0.151	0.000
y	0.151	7.575	0.000
z	0.000	0.000	5.042

<r²> (average value of r²) Å²

<r²>	162.341
(<r²>)^1/2	12.741

Conformer 3 (CI)

Jump to S1C1 S1C2

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-306.458864
Energy at 298.15K
HF Energy	-306.458864
Nuclear repulsion energy	226.556116

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3182	3044	0.00
2	A_g	3134	2998	0.00
3	A_g	3064	2931	0.00
4	A_g	1849	1769	0.00
5	A_g	1461	1398	0.00
6	A_g	1460	1396	0.00
7	A_g	1403	1342	0.00
8	A_g	1298	1241	0.00
9	A_g	1073	1026	0.00
10	A_g	1019	974	0.00
11	A_g	697	666	0.00
12	A_g	624	597	0.00
13	A_g	532	509	0.00
14	A_g	365	349	0.00
15	A_g	47	45	0.00
16	A_u	3183	3044	13.51
17	A_u	3134	2998	6.48
18	A_u	3064	2931	1.10
19	A_u	1844	1764	268.45
20	A_u	1461	1398	30.69
21	A_u	1456	1393	25.30
22	A_u	1390	1330	79.07
23	A_u	1144	1095	86.50
24	A_u	958	916	6.08
25	A_u	922	882	19.74
26	A_u	551	527	42.77
27	A_u	348	333	5.14
28	A_u	240	229	16.67
29	A_u	76	72	3.11
30	A_u	33i	32i	7.62

Unscaled Zero Point Vibrational Energy (zpe) 20472.7 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 19582.1 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/6-311G**

A	B	C
0.17759	0.11279	0.07076

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.011	0.000	-0.775
C2	-0.011	-0.000	0.775
C3	1.359	-0.000	-1.427
C4	-1.359	0.000	1.427
O5	-1.035	-0.000	-1.377
O6	1.035	0.000	1.377
H7	1.933	0.870	-1.097
H8	-1.933	-0.870	1.097
H9	1.933	-0.870	-1.097
H10	1.254	-0.000	-2.510
H11	-1.933	0.870	1.097
H12	-1.254	0.000	2.510

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5501	1.4974	2.5933	1.2067	2.3827	2.1341	2.8358	2.1341	2.1340	2.8355	3.5199
C2	1.5501		2.5933	1.4974	2.3827	1.2067	2.8358	2.1341	2.8355	3.5199	2.1341	2.1340
C3	1.4974	2.5933		3.9410	2.3947	2.8220	1.0933	4.2385	1.0933	1.0882	4.2384	4.7248
C4	2.5933	1.4974	3.9410		2.8220	2.3947	4.2385	1.0933	4.2384	4.7248	1.0933	1.0882
O5	1.2067	2.3827	2.3947	2.8220		3.4445	3.1053	2.7719	3.1054	2.5539	2.7716	3.8925
O6	2.3827	1.2067	2.8220	2.3947	3.4445		2.7719	3.1053	2.7716	3.8925	3.1054	2.5539
H7	2.1341	2.8358	1.0933	4.2385	3.1053	2.7719		4.7738	1.7408	1.7929	4.4449	4.8910
H8	2.8358	2.1341	4.2385	1.0933	2.7719	3.1053	4.7738		4.4449	4.8910	1.7408	1.7929
H9	2.1341	2.8355	1.0933	4.2384	3.1054	2.7716	1.7408	4.4449		1.7929	4.7735	4.8909
H10	2.1340	3.5199	1.0882	4.7248	2.5539	3.8925	1.7929	4.8910	1.7929		4.8909	5.6110
H11	2.8355	2.1341	4.2384	1.0933	2.7716	3.1054	4.4449	1.7408	4.7735	4.8909		1.7929
H12	3.5199	2.1340	4.7248	1.0882	3.8925	2.5539	4.8910	1.7929	4.8909	5.6110	1.7929

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	116.623	C1	C2	O6	119.084
C1	C3	H7	109.946	C1	C3	H9	109.944
C1	C3	H10	110.242	C2	C1	C3	116.623
C2	C1	O5	119.084	C2	C4	H8	109.946
C2	C4	H11	109.944	C2	C4	H12	110.242
C3	C1	O5	124.293	C4	C2	O6	124.293
H7	C3	H9	105.525	H7	C3	H10	110.544
H8	C4	H11	105.525	H8	C4	H12	110.544
H9	C3	H10	110.543	H11	C4	H12	110.543

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.148
2	C	0.148
3	C	-0.322
4	C	-0.322
5	O	-0.275
6	O	-0.275
7	H	0.151
8	H	0.151
9	H	0.151
10	H	0.147
11	H	0.151
12	H	0.147

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	-36.672	-0.000	-7.379
y	-0.000	-33.446	-0.000
z	-7.379	-0.000	-38.237

Traceless
	x	y	z
x	-0.830	-0.000	-7.379
y	-0.000	4.008	-0.000
z	-7.379	-0.000	-3.178

Polar
3z²-r²	-6.356
x²-y²	-3.226
xy	-0.000
xz	-7.379
yz	-0.000

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

	x	y	z
x	8.316	0.000	-0.051
y	0.000	5.038	0.000
z	-0.051	0.000	7.537

<r²> (average value of r²) Å²

<r²>	162.317
(<r²>)^1/2	12.740

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

using model chemistry: wB97X-D/6-311G**

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

using model chemistry: wB97X-D/6-311G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

Conformer 3 (CI)

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