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	hartrees
Energy at 0K	-305.641174
Energy at 298.15K	-305.647241
Nuclear repulsion energy	225.568129

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3265	3067	0.00
2	A_g	3134	2943	0.00
3	A_g	1741	1635	0.00
4	A_g	1506	1414	0.00
5	A_g	1442	1355	0.00
6	A_g	1333	1252	0.00
7	A_g	1039	976	0.00
8	A_g	713	670	0.00
9	A_g	532	499	0.00
10	A_g	368	346	0.00
11	A_u	3224	3028	3.64
12	A_u	1506	1414	21.20
13	A_u	983	923	2.14
14	A_u	350	329	5.89
15	A_u	114	107	0.04
16	A_u	43	40	11.30
17	B_g	3224	3028	0.00
18	B_g	1509	1418	0.00
19	B_g	1076	1010	0.00
20	B_g	614	577	0.00
21	B_g	114	107	0.00
22	B_u	3266	3067	8.34
23	B_u	3134	2943	1.32
24	B_u	1739	1633	146.74
25	B_u	1507	1415	31.12
26	B_u	1433	1346	59.07
27	B_u	1167	1096	66.12
28	B_u	946	888	16.89
29	B_u	546	513	37.41
30	B_u	241	227	15.94

Atom	x (Å)	y (Å)	z (Å)
C1	-0.070	0.765	0.000
C2	0.070	-0.765	0.000
C3	1.197	1.566	0.000
C4	-1.197	-1.566	0.000
O5	-1.197	1.260	0.000
O6	1.197	-1.260	0.000
H7	0.953	2.623	0.000
H8	-0.953	-2.623	0.000
H9	1.796	1.312	0.874
H10	1.796	1.312	-0.874
H11	-1.796	-1.312	0.874
H12	-1.796	-1.312	-0.874

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5365	1.4993	2.5889	1.2308	2.3888	2.1208	3.5009	2.1316	2.1316	2.8377	2.8377
C2	1.5365		2.5889	1.4993	2.3888	1.2308	3.5009	2.1208	2.8377	2.8377	2.1316	2.1316
C3	1.4993	2.5889		3.9421	2.4142	2.8253	1.0851	4.7081	1.0888	1.0888	4.2427	4.2427
C4	2.5889	1.4993	3.9421		2.8253	2.4142	4.7081	1.0851	4.2427	4.2427	1.0888	1.0888
O5	1.2308	2.3888	2.4142	2.8253		3.4759	2.5458	3.8902	3.1183	3.1183	2.7808	2.7808
O6	2.3888	1.2308	2.8253	2.4142	3.4759		3.8902	2.5458	2.7808	2.7808	3.1183	3.1183
H7	2.1208	3.5009	1.0851	4.7081	2.5458	3.8902		5.5809	1.7867	1.7867	4.8782	4.8782
H8	3.5009	2.1208	4.7081	1.0851	3.8902	2.5458	5.5809		4.8782	4.8782	1.7867	1.7867
H9	2.1316	2.8377	1.0888	4.2427	3.1183	2.7808	1.7867	4.8782		1.7470	4.4474	4.7782
H10	2.1316	2.8377	1.0888	4.2427	3.1183	2.7808	1.7867	4.8782	1.7470		4.7782	4.4474
H11	2.8377	2.1316	4.2427	1.0888	2.7808	3.1183	4.8782	1.7867	4.4474	4.7782		1.7470
H12	2.8377	2.1316	4.2427	1.0888	2.7808	3.1183	4.8782	1.7867	4.7782	4.4474	1.7470

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	117.025	C1	C2	O6	118.947
C1	C3	H7	109.244	C1	C3	H9	109.879
C1	C3	H10	109.879	C2	C1	C3	117.025
C2	C1	O5	118.947	C2	C4	H8	109.244
C2	C4	H11	109.879	C2	C4	H12	109.879
C3	C1	O5	124.029	C4	C2	O6	124.029
H7	C3	H9	110.556	H7	C3	H10	110.556
H8	C4	H11	110.556	H8	C4	H12	110.556
H9	C3	H10	106.700	H11	C4	H12	106.700

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

using model chemistry: MP2=FULL/6-31+G**

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=FULL/6-31+G**

States and conformations

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