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	hartrees
Energy at 0K	-305.721329
Energy at 298.15K	-305.727458
Nuclear repulsion energy	225.686520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3213	3053	0.00
2	A_g	3091	2937	0.00
3	A_g	1758	1670	0.00
4	A_g	1479	1405	0.00
5	A_g	1413	1342	0.00
6	A_g	1311	1245	0.00
7	A_g	1021	970	0.00
8	A_g	704	669	0.00
9	A_g	533	507	0.00
10	A_g	366	348	0.00
11	A_u	3175	3017	5.93
12	A_u	1483	1410	20.73
13	A_u	968	920	2.72
14	A_u	348	331	4.31
15	A_u	126	120	0.03
16	A_u	56	53	8.50
17	B_g	3175	3017	0.00
18	B_g	1487	1413	0.00
19	B_g	1075	1021	0.00
20	B_g	619	588	0.00
21	B_g	126	120	0.00
22	B_u	3214	3054	10.85
23	B_u	3091	2937	1.57
24	B_u	1758	1670	131.96
25	B_u	1480	1406	27.21
26	B_u	1400	1331	62.38
27	B_u	1150	1093	72.54
28	B_u	928	882	18.07
29	B_u	542	515	38.41
30	B_u	242	230	14.12

Atom	x (Å)	y (Å)	z (Å)
C1	-0.080	0.768	0.000
C2	0.080	-0.768	0.000
C3	1.197	1.567	0.000
C4	-1.197	-1.567	0.000
O5	-1.197	1.255	0.000
O6	1.197	-1.255	0.000
H7	0.959	2.631	0.000
H8	-0.959	-2.631	0.000
H9	1.796	1.307	0.877
H10	1.796	1.307	-0.877
H11	-1.796	-1.307	0.877
H12	-1.796	-1.307	-0.877

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5437	1.5064	2.5884	1.2189	2.3921	2.1330	3.5103	2.1393	2.1393	2.8313	2.8313
C2	1.5437		2.5884	1.5064	2.3921	1.2189	3.5103	2.1330	2.8313	2.8313	2.1393	2.1393
C3	1.5064	2.5884		3.9440	2.4143	2.8222	1.0899	4.7191	1.0933	1.0933	4.2407	4.2407
C4	2.5884	1.5064	3.9440		2.8222	2.4143	4.7191	1.0899	4.2407	4.2407	1.0933	1.0933
O5	1.2189	2.3921	2.4143	2.8222		3.4688	2.5575	3.8931	3.1189	3.1189	2.7730	2.7730
O6	2.3921	1.2189	2.8222	2.4143	3.4688		3.8931	2.5575	2.7730	2.7730	3.1189	3.1189
H7	2.1330	3.5103	1.0899	4.7191	2.5575	3.8931		5.6001	1.7951	1.7951	4.8846	4.8846
H8	3.5103	2.1330	4.7191	1.0899	3.8931	2.5575	5.6001		4.8846	4.8846	1.7951	1.7951
H9	2.1393	2.8313	1.0933	4.2407	3.1189	2.7730	1.7951	4.8846		1.7540	4.4414	4.7752
H10	2.1393	2.8313	1.0933	4.2407	3.1189	2.7730	1.7951	4.8846	1.7540		4.7752	4.4414
H11	2.8313	2.1393	4.2407	1.0933	2.7730	3.1189	4.8846	1.7951	4.4414	4.7752		1.7540
H12	2.8313	2.1393	4.2407	1.0933	2.7730	3.1189	4.8846	1.7951	4.7752	4.4414	1.7540

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.117	C1	C2	O6	119.502
C1	C3	H7	109.434	C1	C3	H9	109.730
C1	C3	H10	109.730	C2	C1	C3	116.117
C2	C1	O5	119.502	C2	C4	H8	109.434
C2	C4	H11	109.730	C2	C4	H12	109.730
C3	C1	O5	124.381	C4	C2	O6	124.381
H7	C3	H9	110.618	H7	C3	H10	110.618
H8	C4	H11	110.618	H8	C4	H12	110.618
H9	C3	H10	106.674	H11	C4	H12	106.674

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

using model chemistry: MP2/6-311G**

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: MP2/6-311G**

States and conformations

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