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	hartrees
Energy at 0K	-305.677931
Energy at 298.15K	-305.684071
HF Energy	-304.753913
Nuclear repulsion energy	225.622499

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3214	3054	0.00
2	A_g	3093	2940	0.00
3	A_g	1756	1669	0.00
4	A_g	1499	1424	0.00
5	A_g	1432	1361	0.00
6	A_g	1318	1253	0.00
7	A_g	1030	979	0.00
8	A_g	705	670	0.00
9	A_g	534	507	0.00
10	A_g	368	350	0.00
11	A_u	3176	3018	5.54
12	A_u	1498	1423	25.40
13	A_u	981	933	4.40
14	A_u	351	334	3.73
15	A_u	125	119	0.00
16	A_u	60	57	8.99
17	B_g	3176	3018	0.00
18	B_g	1502	1427	0.00
19	B_g	1083	1030	0.00
20	B_g	625	594	0.00
21	B_g	125	119	0.00
22	B_u	3214	3055	10.96
23	B_u	3093	2940	1.43
24	B_u	1756	1669	130.46
25	B_u	1500	1425	34.30
26	B_u	1423	1353	77.78
27	B_u	1158	1100	72.07
28	B_u	936	889	17.43
29	B_u	546	519	37.33
30	B_u	243	231	14.78

Atom	x (Å)	y (Å)	z (Å)
C1	-0.052	0.745	0.000
C2	0.052	-0.745	0.000
C3	1.190	1.579	0.000
C4	-1.190	-1.579	0.000
O5	-1.190	1.242	0.000
O6	1.190	-1.242	0.000
H7	0.912	2.632	0.000
H8	-0.912	-2.632	0.000
H9	1.800	1.356	0.878
H10	1.800	1.356	-0.878
H11	-1.800	-1.356	0.878
H12	-1.800	-1.356	-0.878

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4938	1.4958	2.5882	1.2417	2.3428	2.1185	3.4846	2.1387	2.1387	2.8713	2.8713
C2	1.4938		2.5882	1.4958	2.3428	1.2417	3.4846	2.1185	2.8713	2.8713	2.1387	2.1387
C3	1.4958	2.5882		3.9548	2.4034	2.8211	1.0884	4.7065	1.0924	1.0924	4.2813	4.2813
C4	2.5882	1.4958	3.9548		2.8211	2.4034	4.7065	1.0884	4.2813	4.2813	1.0924	1.0924
O5	1.2417	2.3428	2.4034	2.8211		3.4394	2.5197	3.8834	3.1182	3.1182	2.8097	2.8097
O6	2.3428	1.2417	2.8211	2.4034	3.4394		3.8834	2.5197	2.8097	2.8097	3.1182	3.1182
H7	2.1185	3.4846	1.0884	4.7065	2.5197	3.8834		5.5705	1.7850	1.7850	4.9022	4.9022
H8	3.4846	2.1185	4.7065	1.0884	3.8834	2.5197	5.5705		4.9022	4.9022	1.7850	1.7850
H9	2.1387	2.8713	1.0924	4.2813	3.1182	2.8097	1.7850	4.9022		1.7565	4.5078	4.8379
H10	2.1387	2.8713	1.0924	4.2813	3.1182	2.8097	1.7850	4.9022	1.7565		4.8379	4.5078
H11	2.8713	2.1387	4.2813	1.0924	2.8097	3.1182	4.9022	1.7850	4.5078	4.8379		1.7565
H12	2.8713	2.1387	4.2813	1.0924	2.8097	3.1182	4.9022	1.7850	4.8379	4.5078	1.7565

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	119.934	C1	C2	O6	117.543
C1	C3	H7	109.109	C1	C3	H9	110.474
C1	C3	H10	110.474	C2	C1	C3	119.934
C2	C1	O5	117.543	C2	C4	H8	109.109
C2	C4	H11	110.474	C2	C4	H12	110.474
C3	C1	O5	122.523	C4	C2	O6	122.523
H7	C3	H9	109.873	H7	C3	H10	109.873
H8	C4	H11	109.873	H8	C4	H12	109.873
H9	C3	H10	107.019	H11	C4	H12	107.019

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

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

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