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	hartrees
Energy at 0K	-301.107659
Energy at 298.15K	-301.113195
Nuclear repulsion energy	218.308493

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3561	3165	0.00
2	A_g	3369	2995	0.00
3	A_g	1752	1557	0.00
4	A_g	1694	1506	0.00
5	A_g	1581	1405	0.00
6	A_g	1343	1193	0.00
7	A_g	1093	971	0.00
8	A_g	711	632	0.00
9	A_g	530	471	0.00
10	A_g	334	297	0.00
11	A_u	3547	3153	0.42
12	A_u	1706	1517	4.94
13	A_u	1091	970	3.72
14	A_u	340	302	1.61
15	A_u	100	89	0.24
16	A_u	48	43	2.19
17	B_g	3547	3153	0.00
18	B_g	1708	1518	0.00
19	B_g	1148	1020	0.00
20	B_g	615	546	0.00
21	B_g	90	80	0.00
22	B_u	3561	3165	0.61
23	B_u	3370	2995	0.12
24	B_u	1732	1540	0.83
25	B_u	1691	1503	12.02
26	B_u	1579	1403	2.01
27	B_u	1195	1063	81.73
28	B_u	998	887	18.11
29	B_u	521	463	21.52
30	B_u	196	174	3.68

Atom	x (Å)	y (Å)	z (Å)
C1	-0.093	0.790	0.000
C2	0.093	-0.790	0.000
C3	1.242	1.605	0.000
C4	-1.242	-1.605	0.000
O5	-1.242	1.320	0.000
O6	1.242	-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		1.5901	1.5651	2.6564	1.2657	2.4968	2.2054	3.6011	2.2028	2.2028	2.9049	2.9049
C2	1.5901		2.6564	1.5651	2.4968	1.2657	3.6011	2.2054	2.9049	2.9049	2.2028	2.2028
C3	1.5651	2.6564		4.0600	2.5011	2.9255	1.1030	4.8572	1.1038	1.1038	4.3647	4.3647
C4	2.6564	1.5651	4.0600		2.9255	2.5011	4.8572	1.1030	4.3647	4.3647	1.1038	1.1038
O5	1.2657	2.4968	2.5011	2.9255		3.6255	2.6518	4.0134	3.2094	3.2094	2.8808	2.8808
O6	2.4968	1.2657	2.9255	2.5011	3.6255		4.0134	2.6518	2.8808	2.8808	3.2094	3.2094
H7	2.2054	3.6011	1.1030	4.8572	2.6518	4.0134		5.7563	1.7990	1.7990	5.0357	5.0357
H8	3.6011	2.2054	4.8572	1.1030	4.0134	2.6518	5.7563		5.0357	5.0357	1.7990	1.7990
H9	2.2028	2.9049	1.1038	4.3647	3.2094	2.8808	1.7990	5.0357		1.7856	4.5679	4.9045
H10	2.2028	2.9049	1.1038	4.3647	3.2094	2.8808	1.7990	5.0357	1.7856		4.9045	4.5679
H11	2.9049	2.2028	4.3647	1.1038	2.8808	3.2094	5.0357	1.7990	4.5679	4.9045		1.7856
H12	2.9049	2.2028	4.3647	1.1038	2.8808	3.2094	5.0357	1.7990	4.9045	4.5679	1.7856

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	114.687	C1	C2	O6	121.515
C1	C3	H7	110.294	C1	C3	H9	110.053
C1	C3	H10	110.053	C2	C1	C3	114.687
C2	C1	O5	121.515	C2	C4	H8	110.294
C2	C4	H11	110.053	C2	C4	H12	110.053
C3	C1	O5	123.799	C4	C2	O6	123.799
H7	C3	H9	109.214	H7	C3	H10	109.214
H8	C4	H11	109.214	H8	C4	H12	109.214
H9	C3	H10	107.971	H11	C4	H12	107.971

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

using model chemistry: MP2=FULL/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=FULL/STO-3G

States and conformations

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