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	hartrees
Energy at 0K	-306.433204
Energy at 298.15K	-306.439201
Nuclear repulsion energy	223.185342

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3189	3065	0.00
2	A_g	3059	2940	0.00
3	A_g	1689	1624	0.00
4	A_g	1481	1423	0.00
5	A_g	1430	1374	0.00
6	A_g	1296	1246	0.00
7	A_g	1025	985	0.00
8	A_g	687	661	0.00
9	A_g	528	507	0.00
10	A_g	362	348	0.00
11	A_u	3136	3014	14.84
12	A_u	1481	1424	38.14
13	A_u	992	953	10.32
14	A_u	363	349	4.38
15	A_u	102	98	0.66
16	A_u	52	50	13.63
17	B_g	3136	3014	0.00
18	B_g	1486	1429	0.00
19	B_g	1087	1045	0.00
20	B_g	634	609	0.00
21	B_g	93	89	0.00
22	B_u	3189	3066	22.09
23	B_u	3058	2940	0.78
24	B_u	1683	1618	179.90
25	B_u	1484	1427	51.02
26	B_u	1428	1372	107.32
27	B_u	1153	1109	86.77
28	B_u	940	903	14.97
29	B_u	539	519	37.46
30	B_u	242	232	18.11

Atom	x (Å)	y (Å)	z (Å)
C1	-0.069	0.773	0.000
C2	0.069	-0.773	0.000
C3	1.210	1.577	0.000
C4	-1.210	-1.577	0.000
O5	-1.210	1.278	0.000
O6	1.210	-1.278	0.000
H7	0.980	2.645	0.000
H8	-0.980	-2.645	0.000
H9	1.818	1.320	0.877
H10	1.818	1.320	-0.877
H11	-1.818	-1.320	0.877
H12	-1.818	-1.320	-0.877

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5529	1.5107	2.6125	1.2481	2.4178	2.1455	3.5375	2.1518	2.1518	2.8659	2.8659
C2	1.5529		2.6125	1.5107	2.4178	1.2481	3.5375	2.1455	2.8659	2.8659	2.1518	2.1518
C3	1.5107	2.6125		3.9753	2.4393	2.8547	1.0926	4.7559	1.0973	1.0973	4.2820	4.2820
C4	2.6125	1.5107	3.9753		2.8547	2.4393	4.7559	1.0926	4.2820	4.2820	1.0973	1.0973
O5	1.2481	2.4178	2.4393	2.8547		3.5208	2.5822	3.9296	3.1536	3.1536	2.8091	2.8091
O6	2.4178	1.2481	2.8547	2.4393	3.5208		3.9296	2.5822	2.8091	2.8091	3.1536	3.1536
H7	2.1455	3.5375	1.0926	4.7559	2.5822	3.9296		5.6411	1.7958	1.7958	4.9320	4.9320
H8	3.5375	2.1455	4.7559	1.0926	3.9296	2.5822	5.6411		4.9320	4.9320	1.7958	1.7958
H9	2.1518	2.8659	1.0973	4.2820	3.1536	2.8091	1.7958	4.9320		1.7538	4.4945	4.8245
H10	2.1518	2.8659	1.0973	4.2820	3.1536	2.8091	1.7958	4.9320	1.7538		4.8245	4.4945
H11	2.8659	2.1518	4.2820	1.0973	2.8091	3.1536	4.9320	1.7958	4.4945	4.8245		1.7538
H12	2.8659	2.1518	4.2820	1.0973	2.8091	3.1536	4.9320	1.7958	4.8245	4.4945	1.7538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	117.021	C1	C2	O6	118.952
C1	C3	H7	109.965	C1	C3	H9	110.190
C1	C3	H10	110.190	C2	C1	C3	117.021
C2	C1	O5	118.952	C2	C4	H8	109.965
C2	C4	H11	110.190	C2	C4	H12	110.190
C3	C1	O5	124.027	C4	C2	O6	124.027
H7	C3	H9	110.171	H7	C3	H10	110.171
H8	C4	H11	110.171	H8	C4	H12	110.171
H9	C3	H10	106.092	H11	C4	H12	106.092

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

using model chemistry: B3LYP/SDD

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	0.176
2	C	0.176
3	C	-0.684
4	C	-0.684
5	O	-0.209
6	O	-0.209
7	H	0.236
8	H	0.236
9	H	0.240
10	H	0.240
11	H	0.240
12	H	0.240

	x	y	z
x	8.305	-0.235	0.000
y	-0.235	6.983	0.000
z	0.000	0.000	4.600

<r²>	166.328
(<r²>)^1/2	12.897

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

using model chemistry: B3LYP/SDD

States and conformations

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