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	hartrees
Energy at 0K	-56.834646
Energy at 298.15K	-56.841006
Nuclear repulsion energy	122.043732

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3351	3010	0.00
2	A_g	3247	2916	0.00
3	A_g	2022	1816	0.00
4	A_g	1590	1428	0.00
5	A_g	1554	1395	0.00
6	A_g	1422	1277	0.00
7	A_g	1110	996	0.00
8	A_g	750	674	0.00
9	A_g	566	508	0.00
10	A_g	378	339	0.00
11	A_u	3322	2983	41.56
12	A_u	1596	1433	18.60
13	A_u	1068	959	2.56
14	A_u	392	352	14.04
15	A_u	134	120	0.10
16	A_u	55	50	13.66
17	B_g	3321	2983	0.00
18	B_g	1599	1436	0.00
19	B_g	1180	1059	0.00
20	B_g	676	607	0.00
21	B_g	134	120	0.00
22	B_u	3352	3010	45.20
23	B_u	3247	2916	17.53
24	B_u	1989	1786	403.61
25	B_u	1589	1427	27.34
26	B_u	1536	1379	22.97
27	B_u	1226	1101	79.79
28	B_u	994	893	12.49
29	B_u	575	516	59.61
30	B_u	247	222	17.56

Atom	x (Å)	y (Å)	z (Å)
C1	-0.083	0.774	0.000
C2	0.083	-0.774	0.000
C3	1.191	1.602	0.000
C4	-1.191	-1.602	0.000
O5	-1.191	1.241	0.000
O6	1.191	-1.241	0.000
H7	0.929	2.656	0.000
H8	-0.929	-2.656	0.000
H9	1.790	1.359	0.877
H10	1.790	1.359	-0.877
H11	-1.790	-1.359	0.877
H12	-1.790	-1.359	-0.877

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5571	1.5199	2.6217	1.2021	2.3845	2.1376	3.5333	2.1493	2.1493	2.8687	2.8687
C2	1.5571		2.6217	1.5199	2.3845	1.2021	3.5333	2.1376	2.8687	2.8687	2.1493	2.1493
C3	1.5199	2.6217		3.9928	2.4093	2.8434	1.0863	4.7574	1.0893	1.0893	4.2920	4.2920
C4	2.6217	1.5199	3.9928		2.8434	2.4093	4.7574	1.0863	4.2920	4.2920	1.0893	1.0893
O5	1.2021	2.3845	2.4093	2.8434		3.4406	2.5494	3.9065	3.1093	3.1093	2.8085	2.8085
O6	2.3845	1.2021	2.8434	2.4093	3.4406		3.9065	2.5494	2.8085	2.8085	3.1093	3.1093
H7	2.1376	3.5333	1.0863	4.7574	2.5494	3.9065		5.6288	1.7869	1.7869	4.9280	4.9280
H8	3.5333	2.1376	4.7574	1.0863	3.9065	2.5494	5.6288		4.9280	4.9280	1.7869	1.7869
H9	2.1493	2.8687	1.0893	4.2920	3.1093	2.8085	1.7869	4.9280		1.7539	4.4941	4.8242
H10	2.1493	2.8687	1.0893	4.2920	3.1093	2.8085	1.7869	4.9280	1.7539		4.8242	4.4941
H11	2.8687	2.1493	4.2920	1.0893	2.8085	3.1093	4.9280	1.7869	4.4941	4.8242		1.7539
H12	2.8687	2.1493	4.2920	1.0893	2.8085	3.1093	4.9280	1.7869	4.8242	4.4941	1.7539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.860	C1	C2	O6	119.024
C1	C3	H7	109.076	C1	C3	H9	109.821
C1	C3	H10	109.821	C2	C1	C3	116.860
C2	C1	O5	119.024	C2	C4	H8	109.076
C2	C4	H11	109.821	C2	C4	H12	109.821
C3	C1	O5	124.117	C4	C2	O6	124.117
H7	C3	H9	110.439	H7	C3	H10	110.439
H8	C4	H11	110.439	H8	C4	H12	110.439
H9	C3	H10	107.227	H11	C4	H12	107.227

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

using model chemistry: HF/CEP-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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Number	Element	Mulliken
1	C	0.017
2	C	0.017
3	C	-0.288
4	C	-0.288
5	O	-0.160
6	O	-0.160
7	H	0.171
8	H	0.171
9	H	0.130
10	H	0.130
11	H	0.130
12	H	0.130

	x	y	z
x	7.782	-0.162	0.000
y	-0.162	6.673	0.000
z	0.000	0.000	4.632

<r²>	134.263
(<r²>)^1/2	11.587

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

using model chemistry: HF/CEP-31G*

States and conformations

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