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	hartrees
Energy at 0K	-301.105711
Energy at 298.15K	-301.111246
Nuclear repulsion energy	218.278162

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3560	3104	0.00
2	A_g	3369	2937	0.00
3	A_g	1751	1527	0.00
4	A_g	1694	1477	0.00
5	A_g	1581	1378	0.00
6	A_g	1342	1170	0.00
7	A_g	1092	952	0.00
8	A_g	710	619	0.00
9	A_g	530	462	0.00
10	A_g	334	291	0.00
11	A_u	3546	3092	0.43
12	A_u	1706	1487	4.93
13	A_u	1091	952	3.71
14	A_u	340	297	1.61
15	A_u	100	87	0.24
16	A_u	48	42	2.19
17	B_g	3546	3092	0.00
18	B_g	1707	1489	0.00
19	B_g	1147	1000	0.00
20	B_g	615	536	0.00
21	B_g	90	79	0.00
22	B_u	3560	3104	0.62
23	B_u	3369	2937	0.12
24	B_u	1732	1510	0.82
25	B_u	1691	1474	12.05
26	B_u	1579	1376	1.99
27	B_u	1195	1042	81.76
28	B_u	998	870	18.18
29	B_u	521	454	21.54
30	B_u	196	171	3.68

Atom	x (Å)	y (Å)	z (Å)
C1	-0.093	0.790	0.000
C2	0.093	-0.790	0.000
C3	1.243	1.606	0.000
C4	-1.243	-1.606	0.000
O5	-1.243	1.320	0.000
O6	1.243	-1.320	0.000
H7	1.030	2.688	0.000
H8	-1.030	-2.688	0.000
H9	1.840	1.353	0.893
H10	1.840	1.353	-0.893
H11	-1.840	-1.353	0.893
H12	-1.840	-1.353	-0.893

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5904	1.5654	2.6569	1.2657	2.4972	2.2057	3.6017	2.2031	2.2031	2.9053	2.9053
C2	1.5904		2.6569	1.5654	2.4972	1.2657	3.6017	2.2057	2.9053	2.9053	2.2031	2.2031
C3	1.5654	2.6569		4.0608	2.5014	2.9260	1.1031	4.8580	1.1039	1.1039	4.3654	4.3654
C4	2.6569	1.5654	4.0608		2.9260	2.5014	4.8580	1.1031	4.3654	4.3654	1.1039	1.1039
O5	1.2657	2.4972	2.5014	2.9260		3.6259	2.6522	4.0140	3.2098	3.2098	2.8812	2.8812
O6	2.4972	1.2657	2.9260	2.5014	3.6259		4.0140	2.6522	2.8812	2.8812	3.2098	3.2098
H7	2.2057	3.6017	1.1031	4.8580	2.6522	4.0140		5.7572	1.7992	1.7992	5.0364	5.0364
H8	3.6017	2.2057	4.8580	1.1031	4.0140	2.6522	5.7572		5.0364	5.0364	1.7992	1.7992
H9	2.2031	2.9053	1.1039	4.3654	3.2098	2.8812	1.7992	5.0364		1.7858	4.5685	4.9051
H10	2.2031	2.9053	1.1039	4.3654	3.2098	2.8812	1.7992	5.0364	1.7858		4.9051	4.5685
H11	2.9053	2.2031	4.3654	1.1039	2.8812	3.2098	5.0364	1.7992	4.5685	4.9051		1.7858
H12	2.9053	2.2031	4.3654	1.1039	2.8812	3.2098	5.0364	1.7992	4.9051	4.5685	1.7858

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	114.681	C1	C2	O6	121.517
C1	C3	H7	110.290	C1	C3	H9	110.047
C1	C3	H10	110.047	C2	C1	C3	114.681
C2	C1	O5	121.517	C2	C4	H8	110.290
C2	C4	H11	110.047	C2	C4	H12	110.047
C3	C1	O5	123.802	C4	C2	O6	123.802
H7	C3	H9	109.219	H7	C3	H10	109.219
H8	C4	H11	109.219	H8	C4	H12	109.219
H9	C3	H10	107.976	H11	C4	H12	107.976

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

using model chemistry: MP2/STO-3G

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/STO-3G

States and conformations

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