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	hartrees
Energy at 0K	-305.674564
Energy at 298.15K	-305.680649
Nuclear repulsion energy	224.607741

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3207	3076	0.00
2	A_g	3076	2950	0.00
3	A_g	1710	1640	0.00
4	A_g	1445	1386	0.00
5	A_g	1392	1335	0.00
6	A_g	1305	1251	0.00
7	A_g	1006	964	0.00
8	A_g	703	674	0.00
9	A_g	523	502	0.00
10	A_g	360	345	0.00
11	A_u	3162	3032	4.13
12	A_u	1452	1393	18.44
13	A_u	949	910	3.21
14	A_u	341	327	6.13
15	A_u	131	126	0.04
16	A_u	53	50	10.78
17	B_g	3162	3032	0.00
18	B_g	1458	1398	0.00
19	B_g	1054	1011	0.00
20	B_g	610	585	0.00
21	B_g	130	125	0.00
22	B_u	3208	3076	9.91
23	B_u	3076	2950	1.03
24	B_u	1710	1640	157.89
25	B_u	1445	1386	28.94
26	B_u	1372	1316	54.86
27	B_u	1139	1092	64.52
28	B_u	923	885	15.65
29	B_u	534	512	39.53
30	B_u	236	226	15.90

Atom	x (Å)	y (Å)	z (Å)
C1	-0.074	0.769	0.000
C2	0.074	-0.769	0.000
C3	1.202	1.572	0.000
C4	-1.202	-1.572	0.000
O5	-1.202	1.262	0.000
O6	1.202	-1.262	0.000
H7	0.960	2.642	0.000
H8	-0.960	-2.642	0.000
H9	1.805	1.308	0.883
H10	1.805	1.308	-0.883
H11	-1.805	-1.308	0.883
H12	-1.805	-1.308	-0.883

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5448	1.5074	2.5990	1.2316	2.3985	2.1395	3.5245	2.1449	2.1449	2.8450	2.8450
C2	1.5448		2.5990	1.5074	2.3985	1.2316	3.5245	2.1395	2.8450	2.8450	2.1449	2.1449
C3	1.5074	2.5990		3.9582	2.4237	2.8347	1.0970	4.7367	1.1013	1.1013	4.2570	4.2570
C4	2.5990	1.5074	3.9582		2.8347	2.4237	4.7367	1.0970	4.2570	4.2570	1.1013	1.1013
O5	1.2316	2.3985	2.4237	2.8347		3.4861	2.5647	3.9122	3.1345	3.1345	2.7844	2.7844
O6	2.3985	1.2316	2.8347	2.4237	3.4861		3.9122	2.5647	2.7844	2.7844	3.1345	3.1345
H7	2.1395	3.5245	1.0970	4.7367	2.5647	3.9122		5.6225	1.8091	1.8091	4.9025	4.9025
H8	3.5245	2.1395	4.7367	1.0970	3.9122	2.5647	5.6225		4.9025	4.9025	1.8091	1.8091
H9	2.1449	2.8450	1.1013	4.2570	3.1345	2.7844	1.8091	4.9025		1.7653	4.4594	4.7961
H10	2.1449	2.8450	1.1013	4.2570	3.1345	2.7844	1.8091	4.9025	1.7653		4.7961	4.4594
H11	2.8450	2.1449	4.2570	1.1013	2.7844	3.1345	4.9025	1.8091	4.4594	4.7961		1.7653
H12	2.8450	2.1449	4.2570	1.1013	2.7844	3.1345	4.9025	1.8091	4.7961	4.4594	1.7653

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.743	C1	C2	O6	119.085
C1	C3	H7	109.462	C1	C3	H9	109.631
C1	C3	H10	109.631	C2	C1	C3	116.743
C2	C1	O5	119.085	C2	C4	H8	109.462
C2	C4	H11	109.631	C2	C4	H12	109.631
C3	C1	O5	124.172	C4	C2	O6	124.172
H7	C3	H9	110.767	H7	C3	H10	110.767
H8	C4	H11	110.767	H8	C4	H12	110.767
H9	C3	H10	106.538	H11	C4	H12	106.538

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

using model chemistry: MP2/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

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