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	hartrees
Energy at 0K	-305.532752
Energy at 298.15K	-305.539077
Nuclear repulsion energy	227.559972

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3280	3047	0.00
2	A_g	3171	2946	0.00
3	A_g	1947	1809	0.00
4	A_g	1546	1437	0.00
5	A_g	1498	1392	0.00
6	A_g	1379	1281	0.00
7	A_g	1078	1001	0.00
8	A_g	736	684	0.00
9	A_g	562	522	0.00
10	A_g	380	353	0.00
11	A_u	3242	3012	11.02
12	A_u	1546	1436	23.19
13	A_u	1028	955	4.73
14	A_u	378	351	7.65
15	A_u	131	122	0.07
16	A_u	57	53	10.71
17	B_g	3242	3012	0.00
18	B_g	1550	1440	0.00
19	B_g	1140	1059	0.00
20	B_g	661	614	0.00
21	B_g	131	122	0.00
22	B_u	3280	3047	16.29
23	B_u	3170	2945	2.74
24	B_u	1931	1794	268.07
25	B_u	1546	1437	31.94
26	B_u	1484	1379	63.25
27	B_u	1202	1117	79.23
28	B_u	974	905	13.86
29	B_u	572	531	48.97
30	B_u	251	234	16.52

Atom	x (Å)	y (Å)	z (Å)
C1	-0.082	0.766	0.000
C2	0.082	-0.766	0.000
C3	1.182	1.575	0.000
C4	-1.182	-1.575	0.000
O5	-1.182	1.235	0.000
O6	1.182	-1.235	0.000
H7	0.933	2.629	0.000
H8	-0.933	-2.629	0.000
H9	1.783	1.331	0.871
H10	1.783	1.331	-0.871
H11	-1.783	-1.331	0.871
H12	-1.783	-1.331	-0.871

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5400	1.5011	2.5861	1.1957	2.3662	2.1218	3.4995	2.1353	2.1353	2.8373	2.8373
C2	1.5400		2.5861	1.5011	2.3662	1.1957	3.4995	2.1218	2.8373	2.8373	2.1353	2.1353
C3	1.5011	2.5861		3.9383	2.3885	2.8094	1.0830	4.7058	1.0863	1.0863	4.2425	4.2425
C4	2.5861	1.5011	3.9383		2.8094	2.3885	4.7058	1.0830	4.2425	4.2425	1.0863	1.0863
O5	1.1957	2.3662	2.3885	2.8094		3.4183	2.5333	3.8714	3.0923	3.0923	2.7757	2.7757
O6	2.3662	1.1957	2.8094	2.3885	3.4183		3.8714	2.5333	2.7757	2.7757	3.0923	3.0923
H7	2.1218	3.4995	1.0830	4.7058	2.5333	3.8714		5.5790	1.7793	1.7793	4.8806	4.8806
H8	3.4995	2.1218	4.7058	1.0830	3.8714	2.5333	5.5790		4.8806	4.8806	1.7793	1.7793
H9	2.1353	2.8373	1.0863	4.2425	3.0923	2.7757	1.7793	4.8806		1.7427	4.4510	4.7800
H10	2.1353	2.8373	1.0863	4.2425	3.0923	2.7757	1.7793	4.8806	1.7427		4.7800	4.4510
H11	2.8373	2.1353	4.2425	1.0863	2.7757	3.0923	4.8806	1.7793	4.4510	4.7800		1.7427
H12	2.8373	2.1353	4.2425	1.0863	2.7757	3.0923	4.8806	1.7793	4.7800	4.4510	1.7427

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.499	C1	C2	O6	119.215
C1	C3	H7	109.326	C1	C3	H9	110.201
C1	C3	H10	110.201	C2	C1	C3	116.499
C2	C1	O5	119.215	C2	C4	H8	109.326
C2	C4	H11	110.201	C2	C4	H12	110.201
C3	C1	O5	124.286	C4	C2	O6	124.286
H7	C3	H9	110.211	H7	C3	H10	110.211
H8	C4	H11	110.211	H8	C4	H12	110.211
H9	C3	H10	106.664	H11	C4	H12	106.664

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

using model chemistry: CID/6-311G*

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/6-311G*

States and conformations

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