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	hartrees
Energy at 0K	-57.652140
Energy at 298.15K	-57.658212
Nuclear repulsion energy	120.453077

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3230	3067	0.00
2	A_g	3100	2943	0.00
3	A_g	1740	1652	0.00
4	A_g	1484	1409	0.00
5	A_g	1439	1366	0.00
6	A_g	1328	1261	0.00
7	A_g	1028	976	0.00
8	A_g	706	670	0.00
9	A_g	523	496	0.00
10	A_g	360	341	0.00
11	A_u	3198	3036	14.53
12	A_u	1488	1413	24.55
13	A_u	991	941	4.27
14	A_u	351	334	4.26
15	A_u	123	117	0.04
16	A_u	64	61	10.96
17	B_g	3198	3036	0.00
18	B_g	1492	1416	0.00
19	B_g	1084	1029	0.00
20	B_g	618	587	0.00
21	B_g	125	119	0.00
22	B_u	3231	3067	18.33
23	B_u	3101	2944	5.57
24	B_u	1733	1646	144.79
25	B_u	1485	1410	32.39
26	B_u	1424	1352	53.69
27	B_u	1153	1095	68.43
28	B_u	941	893	12.91
29	B_u	532	505	36.70
30	B_u	235	223	14.77

Atom	x (Å)	y (Å)	z (Å)
C1	-0.076	0.777	0.000
C2	0.076	-0.777	0.000
C3	1.214	1.586	0.000
C4	-1.214	-1.586	0.000
O5	-1.214	1.275	0.000
O6	1.214	-1.275	0.000
H7	0.970	2.659	0.000
H8	-0.970	-2.659	0.000
H9	1.817	1.324	0.886
H10	1.817	1.324	-0.886
H11	-1.817	-1.324	0.886
H12	-1.817	-1.324	-0.886

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5615	1.5228	2.6234	1.2427	2.4241	2.1529	3.5506	2.1599	2.1599	2.8686	2.8686
C2	1.5615		2.6234	1.5228	2.4241	1.2427	3.5506	2.1529	2.8686	2.8686	2.1599	2.1599
C3	1.5228	2.6234		3.9954	2.4482	2.8617	1.1003	4.7743	1.1033	1.1033	4.2941	4.2941
C4	2.6234	1.5228	3.9954		2.8617	2.4482	4.7743	1.1003	4.2941	4.2941	1.1033	1.1033
O5	1.2427	2.4241	2.4482	2.8617		3.5217	2.5854	3.9420	3.1582	3.1582	2.8111	2.8111
O6	2.4241	1.2427	2.8617	2.4482	3.5217		3.9420	2.5854	2.8111	2.8111	3.1582	3.1582
H7	2.1529	3.5506	1.1003	4.7743	2.5854	3.9420		5.6608	1.8129	1.8129	4.9407	4.9407
H8	3.5506	2.1529	4.7743	1.1003	3.9420	2.5854	5.6608		4.9407	4.9407	1.8129	1.8129
H9	2.1599	2.8686	1.1033	4.2941	3.1582	2.8111	1.8129	4.9407		1.7720	4.4955	4.8322
H10	2.1599	2.8686	1.1033	4.2941	3.1582	2.8111	1.8129	4.9407	1.7720		4.8322	4.4955
H11	2.8686	2.1599	4.2941	1.1033	2.8111	3.1582	4.9407	1.8129	4.4955	4.8322		1.7720
H12	2.8686	2.1599	4.2941	1.1033	2.8111	3.1582	4.9407	1.8129	4.8322	4.4955	1.7720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.541	C1	C2	O6	119.200
C1	C3	H7	109.265	C1	C3	H9	109.636
C1	C3	H10	109.636	C2	C1	C3	116.541
C2	C1	O5	119.200	C2	C4	H8	109.265
C2	C4	H11	109.636	C2	C4	H12	109.636
C3	C1	O5	124.259	C4	C2	O6	124.259
H7	C3	H9	110.713	H7	C3	H10	110.713
H8	C4	H11	110.713	H8	C4	H12	110.713
H9	C3	H10	106.846	H11	C4	H12	106.846

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

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

using model chemistry: MP2/CEP-31G*

States and conformations

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