CCCBDB calculation results Page

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

Conformer 1 (C2H)

Jump to S1C2 S1C3

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-306.406717
Energy at 298.15K	-306.412648
HF Energy	-306.406717
Nuclear repulsion energy	225.211890

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 B97D3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3109	3065	0.00
2	A_g	2995	2953	0.00
3	A_g	1720	1696	0.00
4	A_g	1426	1406	0.00
5	A_g	1357	1338	0.00
6	A_g	1234	1216	0.00
7	A_g	988	975	0.00
8	A_g	661	651	0.00
9	A_g	501	494	0.00
10	A_g	359	354	0.00
11	A_u	3052	3009	7.76
12	A_u	1428	1408	17.80
13	A_u	929	916	4.68
14	A_u	334	330	4.05
15	A_u	118	116	0.01
16	A_u	35	35	10.57
17	B_g	3052	3009	0.00
18	B_g	1434	1414	0.00
19	B_g	1041	1026	0.00
20	B_g	606	598	0.00
21	B_g	117	115	0.00
22	B_u	3109	3066	19.77
23	B_u	2995	2953	0.88
24	B_u	1727	1703	232.54
25	B_u	1428	1408	27.44
26	B_u	1352	1333	70.20
27	B_u	1108	1092	81.47
28	B_u	884	872	35.25
29	B_u	533	526	37.44
30	B_u	242	239	15.54

Unscaled Zero Point Vibrational Energy (zpe) 19936.7 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 19657.6 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 B97D3/cc-pVTZ

A	B	C
0.17515	0.11156	0.06989

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.081	0.776	0.000
C2	0.081	-0.776	0.000
C3	1.195	1.576	0.000
C4	-1.195	-1.576	0.000
O5	-1.195	1.264	0.000
O6	1.195	-1.264	0.000
H7	0.964	2.641	0.000
H8	-0.964	-2.641	0.000
H9	1.800	1.312	0.874
H10	1.800	1.312	-0.874
H11	-1.800	-1.312	0.874
H12	-1.800	-1.312	-0.874

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5599	1.5066	2.6019	1.2159	2.4060	2.1386	3.5291	2.1431	2.1431	2.8418	2.8418
C2	1.5599		2.6019	1.5066	2.4060	1.2159	3.5291	2.1386	2.8418	2.8418	2.1431	2.1431
C3	1.5066	2.6019		3.9555	2.4104	2.8397	1.0900	4.7377	1.0954	1.0954	4.2515	4.2515
C4	2.6019	1.5066	3.9555		2.8397	2.4104	4.7377	1.0900	4.2515	4.2515	1.0954	1.0954
O5	1.2159	2.4060	2.4104	2.8397		3.4787	2.5612	3.9118	3.1207	3.1207	2.7863	2.7863
O6	2.4060	1.2159	2.8397	2.4104	3.4787		3.9118	2.5612	2.7863	2.7863	3.1207	3.1207
H7	2.1386	3.5291	1.0900	4.7377	2.5612	3.9118		5.6234	1.7973	1.7973	4.9024	4.9024
H8	3.5291	2.1386	4.7377	1.0900	3.9118	2.5612	5.6234		4.9024	4.9024	1.7973	1.7973
H9	2.1431	2.8418	1.0954	4.2515	3.1207	2.7863	1.7973	4.9024		1.7477	4.4553	4.7858
H10	2.1431	2.8418	1.0954	4.2515	3.1207	2.7863	1.7973	4.9024	1.7477		4.7858	4.4553
H11	2.8418	2.1431	4.2515	1.0954	2.7863	3.1207	4.9024	1.7973	4.4553	4.7858		1.7477
H12	2.8418	2.1431	4.2515	1.0954	2.7863	3.1207	4.9024	1.7973	4.7858	4.4553	1.7477

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	120.019	C1	C2	O6	117.750
C1	C3	H7	109.398	C1	C3	H9	110.226
C1	C3	H10	110.226	C2	C1	C3	120.019
C2	C1	O5	117.750	C2	C4	H8	109.398
C2	C4	H11	110.226	C2	C4	H12	110.226
C3	C1	O5	122.231	C4	C2	O6	122.231
H7	C3	H9	110.051	H7	C3	H10	110.051
H8	C4	H11	110.051	H8	C4	H12	110.051
H9	C3	H10	106.860	H11	C4	H12	106.860

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.163
2	C	0.163
3	C	-0.236
4	C	-0.236
5	O	-0.233
6	O	-0.233
7	H	0.101
8	H	0.101
9	H	0.102
10	H	0.102
11	H	0.102
12	H	0.102

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	-38.291	7.225	0.000
y	7.225	-36.671	0.000
z	0.000	0.000	-33.591

Traceless
	x	y	z
x	-3.160	7.225	0.000
y	7.225	-0.729	0.000
z	0.000	0.000	3.890

Polar
3z²-r²	7.780
x²-y²	-1.621
xy	7.225
xz	0.000
yz	0.000

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

	x	y	z
x	9.209	0.397	0.000
y	0.397	8.744	0.000
z	0.000	0.000	5.629

<r²> (average value of r²) Å²

<r²>	163.959
(<r²>)^1/2	12.805

Conformer 2 (C2)

Jump to S1C1 S1C3

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-306.406695
Energy at 298.15K	-306.412638
HF Energy	-306.406695
Nuclear repulsion energy	225.228995

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 B97D3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3108	3064	0.00
2	A	3051	3008	7.74
3	A	2994	2952	0.00
4	A	1722	1698	0.00
5	A	1428	1408	17.82
6	A	1427	1407	0.00
7	A	1355	1336	0.00
8	A	1233	1216	0.00
9	A	988	974	0.00
10	A	928	915	4.69
11	A	661	652	0.00
12	A	500	493	0.00
13	A	360	355	0.00
14	A	334	329	4.18
15	A	125	123	0.01
16	A	29	29	10.41
17	B	3108	3065	19.70
18	B	3051	3008	0.00
19	B	2994	2952	0.89
20	B	1729	1705	232.91
21	B	1434	1414	0.00
22	B	1429	1409	27.21
23	B	1350	1331	70.90
24	B	1108	1093	81.44
25	B	1040	1025	0.00
26	B	884	872	34.68
27	B	605	596	0.00
28	B	533	526	37.70
29	B	243	239	15.36
30	B	124	123	0.00

Rotational Constants (cm^-1) from geometry optimized at B97D3/cc-pVTZ

A	B	C
0.17521	0.11156	0.06990

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.343	0.701	-0.000
C2	-0.343	-0.701	-0.000
C3	1.849	0.702	0.000
C4	-1.849	-0.702	0.000
O5	-0.343	1.705	0.000
O6	0.343	-1.705	0.000
H7	2.218	1.728	0.000
H8	-2.218	-1.728	0.000
H9	2.222	0.157	0.874
H10	2.222	0.157	-0.874
H11	-2.222	-0.157	0.874
H12	-2.222	-0.157	-0.874

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5602	1.5060	2.6019	1.2158	2.4060	2.1382	3.5292	2.1428	2.1429	2.8421	2.8422
C2	1.5602		2.6019	1.5060	2.4060	1.2158	3.5292	2.1382	2.8421	2.8422	2.1428	2.1429
C3	1.5060	2.6019		3.9549	2.4098	2.8396	1.0901	4.7373	1.0955	1.0955	4.2512	4.2513
C4	2.6019	1.5060	3.9549		2.8396	2.4098	4.7373	1.0901	4.2512	4.2513	1.0955	1.0955
O5	1.2158	2.4060	2.4098	2.8396		3.4785	2.5608	3.9118	3.1205	3.1205	2.7866	2.7867
O6	2.4060	1.2158	2.8396	2.4098	3.4785		3.9118	2.5608	2.7866	2.7867	3.1205	3.1205
H7	2.1382	3.5292	1.0901	4.7373	2.5608	3.9118		5.6231	1.7972	1.7972	4.9023	4.9024
H8	3.5292	2.1382	4.7373	1.0901	3.9118	2.5608	5.6231		4.9023	4.9024	1.7972	1.7972
H9	2.1428	2.8421	1.0955	4.2512	3.1205	2.7866	1.7972	4.9023		1.7476	4.4554	4.7860
H10	2.1429	2.8422	1.0955	4.2513	3.1205	2.7867	1.7972	4.9024	1.7476		4.7860	4.4555
H11	2.8421	2.1428	4.2512	1.0955	2.7866	3.1205	4.9023	1.7972	4.4554	4.7860		1.7476
H12	2.8422	2.1429	4.2513	1.0955	2.7867	3.1205	4.9024	1.7972	4.7860	4.4555	1.7476

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	116.880	C1	C2	O6	119.378
C1	C3	H7	110.275	C1	C3	H9	108.235
C1	C3	H10	110.742	C2	C1	C3	116.880
C2	C1	O5	119.378	C2	C4	H8	110.275
C2	C4	H11	108.235	C2	C4	H12	110.742
C3	C1	O5	123.718	C4	C2	O6	123.718
H7	C3	H9	107.611	H7	C3	H10	112.081
H8	C4	H11	107.611	H8	C4	H12	112.081
H9	C3	H10	107.737	H11	C4	H12	107.737

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.163
2	C	0.163
3	C	-0.235
4	C	-0.235
5	O	-0.233
6	O	-0.233
7	H	0.101
8	H	0.101
9	H	0.102
10	H	0.102
11	H	0.102
12	H	0.102

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	-31.329	3.890	0.000
y	3.890	-43.626	0.000
z	0.000	0.000	-33.590

Traceless
	x	y	z
x	7.279	3.890	0.000
y	3.890	-11.167	0.000
z	0.000	0.000	3.888

Polar
3z²-r²	7.776
x²-y²	12.297
xy	3.890
xz	0.000
yz	0.000

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

	x	y	z
x	9.434	-0.036	0.000
y	-0.036	8.517	0.000
z	0.000	0.000	5.629

<r²> (average value of r²) Å²

<r²>	163.940
(<r²>)^1/2	12.804

Conformer 3 (CI)

Jump to S1C1 S1C2

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-306.406696
Energy at 298.15K	-306.412593
HF Energy	-306.406696
Nuclear repulsion energy	225.222003

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 B97D3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3108	3064	0.00
2	A_g	3052	3009	0.00
3	A_g	2994	2952	0.00
4	A_g	1721	1697	0.00
5	A_g	1432	1412	0.00
6	A_g	1426	1407	0.00
7	A_g	1354	1335	0.00
8	A_g	1234	1217	0.00
9	A_g	1040	1025	0.00
10	A_g	988	974	0.00
11	A_g	660	651	0.00
12	A_g	602	594	0.00
13	A_g	500	493	0.00
14	A_g	358	353	0.00
15	A_g	114	113	0.00
16	A_u	3108	3065	19.76
17	A_u	3051	3009	7.77
18	A_u	2994	2952	0.91
19	A_u	1728	1704	232.64
20	A_u	1428	1408	27.77
21	A_u	1426	1406	17.80
22	A_u	1349	1330	69.87
23	A_u	1108	1092	82.97
24	A_u	927	914	4.66
25	A_u	884	872	34.17
26	A_u	533	525	37.41
27	A_u	331	326	4.16
28	A_u	241	238	15.48
29	A_u	115	113	0.07
30	A_u	29	28	10.40

Unscaled Zero Point Vibrational Energy (zpe) 19916.6 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 19637.8 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 B97D3/cc-pVTZ

A	B	C
0.17523	0.11154	0.06989

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	-0.000	-0.780
C2	-0.007	0.000	0.780
C3	1.365	-0.000	-1.431
C4	-1.365	0.000	1.431
O5	-1.044	-0.000	-1.391
O6	1.044	0.000	1.391
H7	1.937	0.874	-1.100
H8	-1.937	-0.874	1.100
H9	1.937	-0.874	-1.100
H10	1.256	-0.000	-2.515
H11	-1.937	0.874	1.100
H12	-1.256	0.000	2.515

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5601	1.5061	2.6021	1.2158	2.4060	2.1429	2.8426	2.1429	2.1381	2.8425	3.5292
C2	1.5601		2.6021	1.5061	2.4060	1.2158	2.8426	2.1429	2.8425	3.5292	2.1429	2.1381
C3	1.5061	2.6021		3.9553	2.4097	2.8400	1.0954	4.2518	1.0954	1.0901	4.2517	4.7375
C4	2.6021	1.5061	3.9553		2.8400	2.4097	4.2518	1.0954	4.2517	4.7375	1.0954	1.0901
O5	1.2158	2.4060	2.4097	2.8400		3.4785	3.1204	2.7872	3.1205	2.5603	2.7871	3.9121
O6	2.4060	1.2158	2.8400	2.4097	3.4785		2.7872	3.1204	2.7871	3.9121	3.1205	2.5603
H7	2.1429	2.8426	1.0954	4.2518	3.1204	2.7872		4.7865	1.7477	1.7972	4.4560	4.9026
H8	2.8426	2.1429	4.2518	1.0954	2.7872	3.1204	4.7865		4.4560	4.9026	1.7477	1.7972
H9	2.1429	2.8425	1.0954	4.2517	3.1205	2.7871	1.7477	4.4560		1.7972	4.7865	4.9025
H10	2.1381	3.5292	1.0901	4.7375	2.5603	3.9121	1.7972	4.9026	1.7972		4.9025	5.6231
H11	2.8425	2.1429	4.2517	1.0954	2.7871	3.1205	4.4560	1.7477	4.7865	4.9025		1.7972
H12	3.5292	2.1381	4.7375	1.0901	3.9121	2.5603	4.9026	1.7972	4.9025	5.6231	1.7972

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	116.392	C1	C2	O6	119.616
C1	C3	H7	110.046	C1	C3	H9	110.042
C1	C3	H10	110.472	C2	C1	C3	116.392
C2	C1	O5	119.616	C2	C4	H8	110.046
C2	C4	H11	110.042	C2	C4	H12	110.472
C3	C1	O5	123.992	C4	C2	O6	123.992
H7	C3	H9	105.084	H7	C3	H10	110.536
H8	C4	H11	105.084	H8	C4	H12	110.536
H9	C3	H10	110.537	H11	C4	H12	110.537

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.163
2	C	0.163
3	C	-0.236
4	C	-0.236
5	O	-0.233
6	O	-0.233
7	H	0.102
8	H	0.102
9	H	0.102
10	H	0.101
11	H	0.102
12	H	0.101

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	-36.641	-0.000	-7.227
y	-0.000	-33.590	-0.000
z	-7.227	-0.000	-38.315

Traceless
	x	y	z
x	-0.689	-0.000	-7.227
y	-0.000	3.888	-0.000
z	-7.227	-0.000	-3.199

Polar
3z²-r²	-6.398
x²-y²	-3.052
xy	-0.000
xz	-7.227
yz	-0.000

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

	x	y	z
x	9.291	0.000	-0.334
y	0.000	5.629	0.000
z	-0.334	0.000	8.661

<r²> (average value of r²) Å²

<r²>	163.955
(<r²>)^1/2	12.804

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

using model chemistry: B97D3/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: B97D3/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)