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	hartrees
Energy at 0K	-305.770117
Energy at 298.15K	-305.776226
Nuclear repulsion energy	226.289956

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3242	3062	0.00
2	A_g	3116	2943	0.00
3	A_g	1767	1669	0.00
4	A_g	1480	1398	0.00
5	A_g	1412	1334	0.00
6	A_g	1318	1244	0.00
7	A_g	1018	961	0.00
8	A_g	704	665	0.00
9	A_g	531	501	0.00
10	A_g	362	342	0.00
11	A_u	3203	3025	0.73
12	A_u	1486	1403	18.03
13	A_u	967	914	5.55
14	A_u	350	330	4.82
15	A_u	128	121	0.04
16	A_u	59	56	8.77
17	B_g	3203	3026	0.00
18	B_g	1490	1407	0.00
19	B_g	1076	1016	0.00
20	B_g	627	592	0.00
21	B_g	125	118	0.00
22	B_u	3243	3063	5.72
23	B_u	3116	2943	0.24
24	B_u	1769	1671	127.55
25	B_u	1480	1398	27.14
26	B_u	1400	1323	60.47
27	B_u	1148	1084	75.22
28	B_u	925	874	15.98
29	B_u	533	503	38.13
30	B_u	238	225	15.37

Atom	x (Å)	y (Å)	z (Å)
C1	-0.080	0.764	0.000
C2	0.080	-0.764	0.000
C3	1.197	1.558	0.000
C4	-1.197	-1.558	0.000
O5	-1.197	1.249	0.000
O6	1.197	-1.249	0.000
H7	0.968	2.621	0.000
H8	-0.968	-2.621	0.000
H9	1.795	1.294	0.874
H10	1.795	1.294	-0.874
H11	-1.795	-1.294	0.874
H12	-1.795	-1.294	-0.874

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5366	1.5028	2.5763	1.2176	2.3841	2.1317	3.4995	2.1349	2.1349	2.8177	2.8177
C2	1.5366		2.5763	1.5028	2.3841	1.2176	3.4995	2.1317	2.8177	2.8177	2.1349	2.1349
C3	1.5028	2.5763		3.9281	2.4128	2.8070	1.0877	4.7056	1.0913	1.0913	4.2238	4.2238
C4	2.5763	1.5028	3.9281		2.8070	2.4128	4.7056	1.0877	4.2238	4.2238	1.0913	1.0913
O5	1.2176	2.3841	2.4128	2.8070		3.4600	2.5621	3.8771	3.1167	3.1167	2.7548	2.7548
O6	2.3841	1.2176	2.8070	2.4128	3.4600		3.8771	2.5621	2.7548	2.7548	3.1167	3.1167
H7	2.1317	3.4995	1.0877	4.7056	2.5621	3.8771		5.5875	1.7913	1.7913	4.8701	4.8701
H8	3.4995	2.1317	4.7056	1.0877	3.8771	2.5621	5.5875		4.8701	4.8701	1.7913	1.7913
H9	2.1349	2.8177	1.0913	4.2238	3.1167	2.7548	1.7913	4.8701		1.7473	4.4249	4.7574
H10	2.1349	2.8177	1.0913	4.2238	3.1167	2.7548	1.7913	4.8701	1.7473		4.7574	4.4249
H11	2.8177	2.1349	4.2238	1.0913	2.7548	3.1167	4.8701	1.7913	4.4249	4.7574		1.7473
H12	2.8177	2.1349	4.2238	1.0913	2.7548	3.1167	4.8701	1.7913	4.7574	4.4249	1.7473

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.904	C1	C2	O6	119.449
C1	C3	H7	109.719	C1	C3	H9	109.755
C1	C3	H10	109.755	C2	C1	C3	115.904
C2	C1	O5	119.449	C2	C4	H8	109.719
C2	C4	H11	109.755	C2	C4	H12	109.755
C3	C1	O5	124.647	C4	C2	O6	124.647
H7	C3	H9	110.594	H7	C3	H10	110.594
H8	C4	H11	110.594	H8	C4	H12	110.594
H9	C3	H10	106.371	H11	C4	H12	106.371

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

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

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