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	hartrees
Energy at 0K	-305.418858
Energy at 298.15K	-305.425173
Nuclear repulsion energy	227.242863

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3302	3050	0.00
2	A_g	3189	2946	0.00
3	A_g	1955	1805	0.00
4	A_g	1560	1441	0.00
5	A_g	1512	1396	0.00
6	A_g	1398	1291	0.00
7	A_g	1085	1003	0.00
8	A_g	742	685	0.00
9	A_g	563	520	0.00
10	A_g	383	353	0.00
11	A_u	3263	3014	6.22
12	A_u	1562	1442	20.10
13	A_u	1036	957	5.08
14	A_u	374	346	8.89
15	A_u	132	122	0.03
16	A_u	59	54	11.09
17	B_g	3263	3014	0.00
18	B_g	1565	1445	0.00
19	B_g	1141	1054	0.00
20	B_g	658	608	0.00
21	B_g	133	122	0.00
22	B_u	3302	3050	11.54
23	B_u	3189	2945	1.29
24	B_u	1936	1788	233.47
25	B_u	1560	1441	27.02
26	B_u	1498	1384	56.14
27	B_u	1211	1119	82.96
28	B_u	983	908	11.72
29	B_u	571	527	49.78
30	B_u	253	233	17.75

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	1.237	0.000
O6	1.186	-1.237	0.000
H7	0.936	2.626	0.000
H8	-0.936	-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		1.5339	1.4998	2.5833	1.2047	2.3660	2.1210	3.4958	2.1336	2.1336	2.8355	2.8355
C2	1.5339		2.5833	1.4998	2.3660	1.2047	3.4958	2.1210	2.8355	2.8355	2.1336	2.1336
C3	1.4998	2.5833		3.9360	2.3944	2.8082	1.0842	4.7025	1.0876	1.0876	4.2402	4.2402
C4	2.5833	1.4998	3.9360		2.8082	2.3944	4.7025	1.0842	4.2402	4.2402	1.0876	1.0876
O5	1.2047	2.3660	2.3944	2.8082		3.4272	2.5355	3.8713	3.0981	3.0981	2.7732	2.7732
O6	2.3660	1.2047	2.8082	2.3944	3.4272		3.8713	2.5355	2.7732	2.7732	3.0981	3.0981
H7	2.1210	3.4958	1.0842	4.7025	2.5355	3.8713		5.5755	1.7821	1.7821	4.8768	4.8768
H8	3.4958	2.1210	4.7025	1.0842	3.8713	2.5355	5.5755		4.8768	4.8768	1.7821	1.7821
H9	2.1336	2.8355	1.0876	4.2402	3.0981	2.7732	1.7821	4.8768		1.7465	4.4476	4.7782
H10	2.1336	2.8355	1.0876	4.2402	3.0981	2.7732	1.7821	4.8768	1.7465		4.7782	4.4476
H11	2.8355	2.1336	4.2402	1.0876	2.7732	3.0981	4.8768	1.7821	4.4476	4.7782		1.7465
H12	2.8355	2.1336	4.2402	1.0876	2.7732	3.0981	4.8768	1.7821	4.7782	4.4476	1.7465

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.749	C1	C2	O6	119.030
C1	C3	H7	109.280	C1	C3	H9	110.080
C1	C3	H10	110.080	C2	C1	C3	116.749
C2	C1	O5	119.030	C2	C4	H8	109.280
C2	C4	H11	110.080	C2	C4	H12	110.080
C3	C1	O5	124.220	C4	C2	O6	124.220
H7	C3	H9	110.280	H7	C3	H10	110.280
H8	C4	H11	110.280	H8	C4	H12	110.280
H9	C3	H10	106.817	H11	C4	H12	106.817

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

using model chemistry: CID/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: CID/6-31G*

States and conformations

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