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/cc-pVTZ

	hartrees
Energy at 0K	-306.488311
Energy at 298.15K
HF Energy	-306.488311
Nuclear repulsion energy	226.843634

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3182	3042	0.00
2	A_g	3065	2930	0.00
3	A_g	1842	1761	0.00
4	A_g	1457	1393	0.00
5	A_g	1408	1346	0.00
6	A_g	1297	1240	0.00
7	A_g	1023	978	0.00
8	A_g	697	666	0.00
9	A_g	529	506	0.00
10	A_g	366	350	0.00
11	A_u	3132	2994	4.39
12	A_u	1458	1394	21.28
13	A_u	966	924	6.18
14	A_u	357	341	5.15
15	A_u	72	69	8.66
16	A_u	74i	70i	3.08
17	B_g	3132	2994	0.00
18	B_g	1463	1399	0.00
19	B_g	1079	1032	0.00
20	B_g	628	600	0.00
21	B_g	56i	53i	0.00
22	B_u	3182	3042	11.89
23	B_u	3065	2930	0.64
24	B_u	1837	1756	271.15
25	B_u	1458	1394	27.28
26	B_u	1397	1335	73.87
27	B_u	1145	1095	81.34
28	B_u	923	882	23.49
29	B_u	553	529	42.46
30	B_u	243	232	17.05

Unscaled Zero Point Vibrational Energy (zpe) 20412.3 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 19514.2 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/cc-pVTZ

A	B	C
0.17822	0.11295	0.07092

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.053	0.744	0.000
C2	0.053	-0.744	0.000
C3	1.174	1.581	0.000
C4	-1.174	-1.581	0.000
O5	-1.174	1.228	0.000
O6	1.174	-1.228	0.000
H7	0.893	2.629	0.000
H8	-0.893	-2.629	0.000
H9	1.780	1.356	0.878
H10	1.780	1.356	-0.878
H11	-1.780	-1.356	0.878
H12	-1.780	-1.356	-0.878

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4907	1.4853	2.5808	1.2220	2.3221	2.1092	3.4755	2.1218	2.1218	2.8565	2.8565
C2	1.4907		2.5808	1.4853	2.3221	1.2220	3.4755	2.1092	2.8565	2.8565	2.1218	2.1218
C3	1.4853	2.5808		3.9384	2.3751	2.8087	1.0851	4.6899	1.0898	1.0898	4.2566	4.2566
C4	2.5808	1.4853	3.9384		2.8087	2.3751	4.6899	1.0851	4.2566	4.2566	1.0898	1.0898
O5	1.2220	2.3221	2.3751	2.8087		3.3983	2.4975	3.8669	3.0844	3.0844	2.7949	2.7949
O6	2.3221	1.2220	2.8087	2.3751	3.3983		3.8669	2.4975	2.7949	2.7949	3.0844	3.0844
H7	2.1092	3.4755	1.0851	4.6899	2.4975	3.8669		5.5528	1.7825	1.7825	4.8775	4.8775
H8	3.4755	2.1092	4.6899	1.0851	3.8669	2.4975	5.5528		4.8775	4.8775	1.7825	1.7825
H9	2.1218	2.8565	1.0898	4.2566	3.0844	2.7949	1.7825	4.8775		1.7555	4.4743	4.8064
H10	2.1218	2.8565	1.0898	4.2566	3.0844	2.7949	1.7825	4.8775	1.7555		4.8064	4.4743
H11	2.8565	2.1218	4.2566	1.0898	2.7949	3.0844	4.8775	1.7825	4.4743	4.8064		1.7555
H12	2.8565	2.1218	4.2566	1.0898	2.7949	3.0844	4.8775	1.7825	4.8064	4.4743	1.7555

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	120.266	C1	C2	O6	117.398
C1	C3	H7	109.293	C1	C3	H9	110.022
C1	C3	H10	110.022	C2	C1	C3	120.266
C2	C1	O5	117.398	C2	C4	H8	109.293
C2	C4	H11	110.022	C2	C4	H12	110.022
C3	C1	O5	122.336	C4	C2	O6	122.336
H7	C3	H9	110.090	H7	C3	H10	110.090
H8	C4	H11	110.090	H8	C4	H12	110.090
H9	C3	H10	107.305	H11	C4	H12	107.305

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.170
2	C	0.170
3	C	-0.240
4	C	-0.240
5	O	-0.247
6	O	-0.247
7	H	0.107
8	H	0.107
9	H	0.104
10	H	0.104
11	H	0.104
12	H	0.104

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	-38.294	7.493	0.000
y	7.493	-36.381	0.000
z	0.000	0.000	-33.438

Traceless
	x	y	z
x	-3.385	7.493	0.000
y	7.493	-0.515	0.000
z	0.000	0.000	3.899

Polar
3z²-r²	7.799
x²-y²	-1.914
xy	7.493
xz	0.000
yz	0.000

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

	x	y	z
x	8.753	0.199	0.000
y	0.199	8.160	0.000
z	0.000	0.000	5.506

<r²> (average value of r²) Å²

<r²>	161.938
(<r²>)^1/2	12.725

Conformer 2 (C2)

Jump to S1C1 S1C3

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-306.488328
Energy at 298.15K	-306.494515
HF Energy	-306.488328
Nuclear repulsion energy	226.834278

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3187	3047	0.00
2	A	3140	3002	4.42
3	A	3072	2937	0.12
4	A	1842	1761	0.21
5	A	1470	1405	20.66
6	A	1466	1401	0.13
7	A	1415	1353	0.43
8	A	1298	1241	0.03
9	A	1028	983	0.00
10	A	977	934	6.08
11	A	697	666	0.01
12	A	530	507	0.02
13	A	375	358	0.86
14	A	360	344	4.38
15	A	126	120	0.04
16	A	59	57	11.71
17	B	3188	3047	11.21
18	B	3140	3002	0.60
19	B	3072	2936	0.68
20	B	1837	1756	270.18
21	B	1475	1410	0.69
22	B	1467	1402	28.48
23	B	1406	1344	70.79
24	B	1147	1097	80.17
25	B	1086	1038	0.34
26	B	928	887	24.89
27	B	636	608	0.22
28	B	554	529	42.16
29	B	252	241	16.75
30	B	123	118	0.20

Unscaled Zero Point Vibrational Energy (zpe) 20674.5 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 19764.8 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/cc-pVTZ

A	B	C
0.17830	0.11283	0.07091

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.075	0.772	-0.026
C2	0.075	-0.772	-0.026
C3	1.181	1.583	0.062
C4	-1.181	-1.583	0.062
O5	-1.181	1.250	-0.070
O6	1.181	-1.250	-0.070
H7	1.060	2.523	-0.471
H8	-1.060	-2.523	-0.471
H9	1.361	1.815	1.115
H10	2.029	1.013	-0.304
H11	-1.361	-1.815	1.115
H12	-2.029	-1.013	-0.304

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5523	1.4976	2.6033	1.2056	2.3817	2.1330	3.4677	2.1102	2.1362	3.1067	2.6612
C2	1.5523		2.6033	1.4976	2.3817	1.2056	3.4677	2.1330	3.1067	2.6612	2.1102	2.1362
C3	1.4976	2.6033		3.9496	2.3893	2.8361	1.0876	4.7075	1.0931	1.0854	4.3719	4.1444
C4	2.6033	1.4976	3.9496		2.8361	2.3893	4.7075	1.0876	4.3719	4.1444	1.0931	1.0854
O5	1.2056	2.3817	2.3893	2.8361		3.4403	2.6083	3.7963	2.8609	3.2278	3.2914	2.4280
O6	2.3817	1.2056	2.8361	2.3893	3.4403		3.7963	2.6083	3.2914	2.4280	2.8609	3.2278
H7	2.1330	3.4677	1.0876	4.7075	2.6083	3.7963		5.4726	1.7629	1.8020	5.2146	4.6979
H8	3.4677	2.1330	4.7075	1.0876	3.7963	2.6083	5.4726		5.2146	4.6979	1.7629	1.8020
H9	2.1102	3.1067	1.0931	4.3719	2.8609	3.2914	1.7629	5.2146		1.7620	4.5369	4.6370
H10	2.1362	2.6612	1.0854	4.1444	3.2278	2.4280	1.8020	4.6979	1.7620		4.6370	4.5358
H11	3.1067	2.1102	4.3719	1.0931	3.2914	2.8609	5.2146	1.7629	4.5369	4.6370		1.7620
H12	2.6612	2.1362	4.1444	1.0854	2.4280	3.2278	4.6979	1.8020	4.6370	4.5358	1.7620

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	117.199	C1	C2	O6	118.913
C1	C3	H7	110.182	C1	C3	H9	108.062
C1	C3	H10	110.575	C2	C1	C3	117.199
C2	C1	O5	118.913	C2	C4	H8	110.182
C2	C4	H11	108.062	C2	C4	H12	110.575
C3	C1	O5	123.870	C4	C2	O6	123.870
H7	C3	H9	107.879	H7	C3	H10	112.047
H8	C4	H11	107.879	H8	C4	H12	112.047
H9	C3	H10	107.950	H11	C4	H12	107.950

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.171
2	C	0.171
3	C	-0.239
4	C	-0.239
5	O	-0.247
6	O	-0.247
7	H	0.107
8	H	0.107
9	H	0.105
10	H	0.103
11	H	0.105
12	H	0.103

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	-0.140	0.140
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.299	7.495	0.000
y	7.495	-36.364	0.000
z	0.000	0.000	-33.439

Traceless
	x	y	z
x	-3.398	7.495	0.000
y	7.495	-0.495	0.000
z	0.000	0.000	3.893

Polar
3z²-r²	7.786
x²-y²	-1.935
xy	7.495
xz	0.000
yz	0.000

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

	x	y	z
x	8.742	0.203	0.000
y	0.203	8.162	0.000
z	0.000	0.000	5.509

<r²> (average value of r²) Å²

<r²>	161.976
(<r²>)^1/2	12.727

Conformer 3 (CI)

Jump to S1C1 S1C2

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-306.488240
Energy at 298.15K
HF Energy	-306.488240
Nuclear repulsion energy	226.854743

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3185	3045	0.00
2	A_g	3136	2998	0.00
3	A_g	3068	2933	0.00
4	A_g	1840	1759	0.00
5	A_g	1461	1397	0.00
6	A_g	1461	1397	0.00
7	A_g	1404	1342	0.00
8	A_g	1299	1242	0.00
9	A_g	1075	1027	0.00
10	A_g	1022	977	0.00
11	A_g	696	665	0.00
12	A_g	622	594	0.00
13	A_g	528	505	0.00
14	A_g	366	350	0.00
15	A_g	54	52	0.00
16	A_u	3185	3045	11.84
17	A_u	3136	2998	4.41
18	A_u	3068	2933	0.70
19	A_u	1837	1756	270.98
20	A_u	1462	1398	28.49
21	A_u	1456	1392	21.12
22	A_u	1393	1332	71.37
23	A_u	1147	1096	82.46
24	A_u	960	918	6.12
25	A_u	922	882	23.34
26	A_u	552	527	42.88
27	A_u	345	330	5.88
28	A_u	241	231	16.96
29	A_u	64	61	1.98
30	A_u	21i	20i	8.98

Unscaled Zero Point Vibrational Energy (zpe) 20481.4 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 19580.3 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/cc-pVTZ

A	B	C
0.17827	0.11294	0.07092

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	0.000	-0.774
C2	-0.012	-0.000	0.774
C3	1.357	-0.000	-1.425
C4	-1.357	0.000	1.425
O5	-1.032	-0.000	-1.377
O6	1.032	0.000	1.377
H7	1.929	0.868	-1.095
H8	-1.929	-0.868	1.095
H9	1.929	-0.868	-1.095
H10	1.252	-0.000	-2.506
H11	-1.929	0.868	1.095
H12	-1.252	0.000	2.506

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5483	1.4943	2.5905	1.2058	2.3806	2.1286	2.8310	2.1286	2.1301	2.8307	3.5151
C2	1.5483		2.5905	1.4943	2.3806	1.2058	2.8310	2.1286	2.8307	3.5151	2.1286	2.1301
C3	1.4943	2.5905		3.9357	2.3897	2.8208	1.0908	4.2311	1.0908	1.0856	4.2309	4.7182
C4	2.5905	1.4943	3.9357		2.8208	2.3897	4.2311	1.0908	4.2309	4.7182	1.0908	1.0856
O5	1.2058	2.3806	2.3897	2.8208		3.4417	3.0986	2.7692	3.0986	2.5483	2.7689	3.8888
O6	2.3806	1.2058	2.8208	2.3897	3.4417		2.7692	3.0986	2.7689	3.8888	3.0986	2.5483
H7	2.1286	2.8310	1.0908	4.2311	3.0986	2.7692		4.7638	1.7365	1.7893	4.4358	4.8826
H8	2.8310	2.1286	4.2311	1.0908	2.7692	3.0986	4.7638		4.4358	4.8826	1.7365	1.7893
H9	2.1286	2.8307	1.0908	4.2309	3.0986	2.7689	1.7365	4.4358		1.7893	4.7635	4.8824
H10	2.1301	3.5151	1.0856	4.7182	2.5483	3.8888	1.7893	4.8826	1.7893		4.8824	5.6026
H11	2.8307	2.1286	4.2309	1.0908	2.7689	3.0986	4.4358	1.7365	4.7635	4.8824		1.7893
H12	3.5151	2.1301	4.7182	1.0856	3.8888	2.5483	4.8826	1.7893	4.8824	5.6026	1.7893

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	116.721	C1	C2	O6	119.109
C1	C3	H7	109.872	C1	C3	H9	109.870
C1	C3	H10	110.307	C2	C1	C3	116.721
C2	C1	O5	119.109	C2	C4	H8	109.872
C2	C4	H11	109.870	C2	C4	H12	110.307
C3	C1	O5	124.170	C4	C2	O6	124.170
H7	C3	H9	105.491	H7	C3	H10	110.599
H8	C4	H11	105.491	H8	C4	H12	110.599
H9	C3	H10	110.599	H11	C4	H12	110.599

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.170
2	C	0.170
3	C	-0.239
4	C	-0.239
5	O	-0.247
6	O	-0.247
7	H	0.104
8	H	0.104
9	H	0.104
10	H	0.107
11	H	0.104
12	H	0.107

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	-36.529	-0.000	-7.507
y	-0.000	-33.435	-0.000
z	-7.507	-0.000	-38.145

Traceless
	x	y	z
x	-0.739	-0.000	-7.507
y	-0.000	3.902	-0.000
z	-7.507	-0.000	-3.163

Polar
3z²-r²	-6.326
x²-y²	-3.094
xy	-0.000
xz	-7.507
yz	-0.000

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

	x	y	z
x	8.783	0.000	-0.119
y	0.000	5.505	0.000
z	-0.119	0.000	8.112

<r²> (average value of r²) Å²

<r²>	161.927
(<r²>)^1/2	12.725

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

using model chemistry: wB97X-D/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
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All results from a given calculation for C4H6O2 (2,3-Butanedione)

using model chemistry: wB97X-D/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)