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	hartrees
Energy at 0K	-305.422708
Energy at 298.15K	-305.429018
Nuclear repulsion energy	227.163768

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3299	3054	0.00
2	A_g	3187	2950	0.00
3	A_g	1950	1805	0.00
4	A_g	1560	1444	0.00
5	A_g	1511	1399	0.00
6	A_g	1396	1292	0.00
7	A_g	1084	1004	0.00
8	A_g	741	686	0.00
9	A_g	562	520	0.00
10	A_g	382	354	0.00
11	A_u	3260	3018	6.64
12	A_u	1561	1445	19.86
13	A_u	1035	958	4.98
14	A_u	374	346	8.90
15	A_u	132	122	0.03
16	A_u	59	54	11.06
17	B_g	3260	3018	0.00
18	B_g	1564	1448	0.00
19	B_g	1140	1055	0.00
20	B_g	657	608	0.00
21	B_g	132	123	0.00
22	B_u	3299	3054	12.16
23	B_u	3186	2950	1.42
24	B_u	1930	1787	234.43
25	B_u	1560	1444	26.90
26	B_u	1497	1386	55.30
27	B_u	1210	1121	82.80
28	B_u	982	909	12.03
29	B_u	570	528	49.56
30	B_u	252	233	17.71

Atom	x (Å)	y (Å)	z (Å)
C1	-0.078	0.763	0.000
C2	0.078	-0.763	0.000
C3	1.186	1.571	0.000
C4	-1.186	-1.571	0.000
O5	-1.186	1.238	0.000
O6	1.186	-1.238	0.000
H7	0.937	2.626	0.000
H8	-0.937	-2.626	0.000
H9	1.786	1.325	0.873
H10	1.786	1.325	-0.873
H11	-1.786	-1.325	0.873
H12	-1.786	-1.325	-0.873

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5346	1.5002	2.5837	1.2054	2.3672	2.1216	3.4967	2.1340	2.1340	2.8356	2.8356
C2	1.5346		2.5837	1.5002	2.3672	1.2054	3.4967	2.1216	2.8356	2.8356	2.1340	2.1340
C3	1.5002	2.5837		3.9367	2.3955	2.8089	1.0844	4.7035	1.0877	1.0877	4.2406	4.2406
C4	2.5837	1.5002	3.9367		2.8089	2.3955	4.7035	1.0844	4.2406	4.2406	1.0877	1.0877
O5	1.2054	2.3672	2.3955	2.8089		3.4291	2.5367	3.8723	3.0991	3.0991	2.7735	2.7735
O6	2.3672	1.2054	2.8089	2.3955	3.4291		3.8723	2.5367	2.7735	2.7735	3.0991	3.0991
H7	2.1216	3.4967	1.0844	4.7035	2.5367	3.8723		5.5768	1.7824	1.7824	4.8776	4.8776
H8	3.4967	2.1216	4.7035	1.0844	3.8723	2.5367	5.5768		4.8776	4.8776	1.7824	1.7824
H9	2.1340	2.8356	1.0877	4.2406	3.0991	2.7735	1.7824	4.8776		1.7467	4.4479	4.7786
H10	2.1340	2.8356	1.0877	4.2406	3.0991	2.7735	1.7824	4.8776	1.7467		4.7786	4.4479
H11	2.8356	2.1340	4.2406	1.0877	2.7735	3.0991	4.8776	1.7824	4.4479	4.7786		1.7467
H12	2.8356	2.1340	4.2406	1.0877	2.7735	3.0991	4.8776	1.7824	4.7786	4.4479	1.7467

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.720	C1	C2	O6	119.043
C1	C3	H7	109.289	C1	C3	H9	110.073
C1	C3	H10	110.073	C2	C1	C3	116.720
C2	C1	O5	119.043	C2	C4	H8	109.289
C2	C4	H11	110.073	C2	C4	H12	110.073
C3	C1	O5	124.237	C4	C2	O6	124.237
H7	C3	H9	110.282	H7	C3	H10	110.282
H8	C4	H11	110.282	H8	C4	H12	110.282
H9	C3	H10	106.818	H11	C4	H12	106.818

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

using model chemistry: CISD/6-31G*

States and conformations

	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: CISD/6-31G*

States and conformations

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