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	hartrees
Energy at 0K	-305.185770
Energy at 298.15K	-305.191777
Nuclear repulsion energy	220.336556

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3169	3059	0.00
2	A_g	3037	2931	0.00
3	A_g	1571	1516	0.00
4	A_g	1499	1447	0.00
5	A_g	1452	1402	0.00
6	A_g	1296	1251	0.00
7	A_g	1030	994	0.00
8	A_g	678	654	0.00
9	A_g	524	506	0.00
10	A_g	359	347	0.00
11	A_u	3133	3024	19.05
12	A_u	1506	1454	29.01
13	A_u	1019	984	4.27
14	A_u	350	337	4.98
15	A_u	109	105	0.00
16	A_u	60	58	11.99
17	B_g	3133	3024	0.00
18	B_g	1510	1457	0.00
19	B_g	1101	1063	0.00
20	B_g	613	592	0.00
21	B_g	108	104	0.00
22	B_u	3169	3059	21.75
23	B_u	3037	2931	6.58
24	B_u	1563	1509	34.06
25	B_u	1505	1452	59.14
26	B_u	1452	1402	67.50
27	B_u	1161	1120	67.93
28	B_u	932	900	18.86
29	B_u	529	510	34.96
30	B_u	236	228	15.72

Atom	x (Å)	y (Å)	z (Å)
C1	-0.064	0.777	0.000
C2	0.064	-0.777	0.000
C3	1.228	1.593	0.000
C4	-1.228	-1.593	0.000
O5	-1.228	1.299	0.000
O6	1.228	-1.299	0.000
H7	0.983	2.666	0.000
H8	-0.983	-2.666	0.000
H9	1.835	1.341	0.887
H10	1.835	1.341	-0.887
H11	-1.835	-1.341	0.887
H12	-1.835	-1.341	-0.887

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5602	1.5285	2.6410	1.2753	2.4457	2.1597	3.5641	2.1706	2.1706	2.8999	2.8999
C2	1.5602		2.6410	1.5285	2.4457	1.2753	3.5641	2.1597	2.8999	2.8999	2.1706	2.1706
C3	1.5285	2.6410		4.0235	2.4740	2.8921	1.1005	4.7993	1.1037	1.1037	4.3336	4.3336
C4	2.6410	1.5285	4.0235		2.8921	2.4740	4.7993	1.1005	4.3336	4.3336	1.1037	1.1037
O5	1.2753	2.4457	2.4740	2.8921		3.5750	2.5999	3.9725	3.1892	3.1892	2.8501	2.8501
O6	2.4457	1.2753	2.8921	2.4740	3.5750		3.9725	2.5999	2.8501	2.8501	3.1892	3.1892
H7	2.1597	3.5641	1.1005	4.7993	2.5999	3.9725		5.6832	1.8078	1.8078	4.9785	4.9785
H8	3.5641	2.1597	4.7993	1.1005	3.9725	2.5999	5.6832		4.9785	4.9785	1.8078	1.8078
H9	2.1706	2.8999	1.1037	4.3336	3.1892	2.8501	1.8078	4.9785		1.7735	4.5457	4.8794
H10	2.1706	2.8999	1.1037	4.3336	3.1892	2.8501	1.8078	4.9785	1.7735		4.8794	4.5457
H11	2.8999	2.1706	4.3336	1.1037	2.8501	3.1892	4.9785	1.8078	4.5457	4.8794		1.7735
H12	2.8999	2.1706	4.3336	1.1037	2.8501	3.1892	4.9785	1.8078	4.8794	4.5457	1.7735

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	117.530	C1	C2	O6	118.860
C1	C3	H7	109.388	C1	C3	H9	110.055
C1	C3	H10	110.055	C2	C1	C3	117.530
C2	C1	O5	118.860	C2	C4	H8	109.388
C2	C4	H11	110.055	C2	C4	H12	110.055
C3	C1	O5	123.610	C4	C2	O6	123.610
H7	C3	H9	110.200	H7	C3	H10	110.200
H8	C4	H11	110.200	H8	C4	H12	110.200
H9	C3	H10	106.917	H11	C4	H12	106.917

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

using model chemistry: MP2/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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All results from a given calculation for C4H6O2 (2,3-Butanedione)

using model chemistry: MP2/SDD

States and conformations

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