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	hartrees
Energy at 0K	-306.431241
Energy at 298.15K	-306.437260
Nuclear repulsion energy	226.329065

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3169	3051	0.00
2	A_g	3057	2943	0.00
3	A_g	1813	1745	0.00
4	A_g	1468	1414	0.00
5	A_g	1404	1351	0.00
6	A_g	1287	1239	0.00
7	A_g	1016	978	0.00
8	A_g	692	666	0.00
9	A_g	526	506	0.00
10	A_g	361	347	0.00
11	A_u	3120	3004	7.82
12	A_u	1467	1413	25.85
13	A_u	959	924	6.82
14	A_u	351	338	4.00
15	A_u	111	107	0.10
16	A_u	53	51	10.73
17	B_g	3120	3004	0.00
18	B_g	1473	1418	0.00
19	B_g	1073	1033	0.00
20	B_g	628	605	0.00
21	B_g	106	102	0.00
22	B_u	3169	3051	18.12
23	B_u	3057	2943	0.95
24	B_u	1813	1746	252.35
25	B_u	1470	1415	35.61
26	B_u	1395	1343	86.70
27	B_u	1140	1097	85.17
28	B_u	919	885	20.75
29	B_u	544	524	39.93
30	B_u	237	228	16.07

Atom	x (Å)	y (Å)	z (Å)
C1	-0.081	0.771	0.000
C2	0.081	-0.771	0.000
C3	1.189	1.570	0.000
C4	-1.189	-1.570	0.000
O5	-1.189	1.251	0.000
O6	1.189	-1.251	0.000
H7	0.956	2.634	0.000
H8	-0.956	-2.634	0.000
H9	1.797	1.317	0.873
H10	1.797	1.317	-0.873
H11	-1.797	-1.317	0.873
H12	-1.797	-1.317	-0.873

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5498	1.5005	2.5899	1.2078	2.3872	2.1322	3.5154	2.1420	2.1420	2.8404	2.8404
C2	1.5498		2.5899	1.5005	2.3872	1.2078	3.5154	2.1322	2.8404	2.8404	2.1420	2.1420
C3	1.5005	2.5899		3.9392	2.3994	2.8209	1.0893	4.7197	1.0938	1.0938	4.2447	4.2447
C4	2.5899	1.5005	3.9392		2.8209	2.3994	4.7197	1.0893	4.2447	4.2447	1.0938	1.0938
O5	1.2078	2.3872	2.3994	2.8209		3.4515	2.5520	3.8919	3.1120	3.1120	2.7798	2.7798
O6	2.3872	1.2078	2.8209	2.3994	3.4515		3.8919	2.5520	2.7798	2.7798	3.1120	3.1120
H7	2.1322	3.5154	1.0893	4.7197	2.5520	3.8919		5.6042	1.7903	1.7903	4.8942	4.8942
H8	3.5154	2.1322	4.7197	1.0893	3.8919	2.5520	5.6042		4.8942	4.8942	1.7903	1.7903
H9	2.1420	2.8404	1.0938	4.2447	3.1120	2.7798	1.7903	4.8942		1.7465	4.4565	4.7865
H10	2.1420	2.8404	1.0938	4.2447	3.1120	2.7798	1.7903	4.8942	1.7465		4.7865	4.4565
H11	2.8404	2.1420	4.2447	1.0938	2.7798	3.1120	4.8942	1.7903	4.4565	4.7865		1.7465
H12	2.8404	2.1420	4.2447	1.0938	2.7798	3.1120	4.8942	1.7903	4.7865	4.4565	1.7465

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.210	C1	C2	O6	119.406
C1	C3	H7	109.816	C1	C3	H9	110.323
C1	C3	H10	110.323	C2	C1	C3	116.210
C2	C1	O5	119.406	C2	C4	H8	109.816
C2	C4	H11	110.323	C2	C4	H12	110.323
C3	C1	O5	124.384	C4	C2	O6	124.384
H7	C3	H9	110.183	H7	C3	H10	110.183
H8	C4	H11	110.183	H8	C4	H12	110.183
H9	C3	H10	105.953	H11	C4	H12	105.953

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

using model chemistry: B3PW91/6-311G*

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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Number	Element	Mulliken
1	C	0.238
2	C	0.238
3	C	-0.721
4	C	-0.721
5	O	-0.281
6	O	-0.281
7	H	0.251
8	H	0.251
9	H	0.257
10	H	0.257
11	H	0.257
12	H	0.257

	x	y	z
x	8.353	0.173	0.000
y	0.173	7.616	0.000
z	0.000	0.000	4.962

<r²>	162.583
(<r²>)^1/2	12.751

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

using model chemistry: B3PW91/6-311G*

States and conformations

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