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	hartrees
Energy at 0K	-305.622911
Energy at 298.15K	-305.628947
Nuclear repulsion energy	224.528357

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3186	3042
2	A_g	3073	2934
3	A_g	1743	1664
4	A_g	1505	1437
5	A_g	1435	1370
6	A_g	1323	1264
7	A_g	1029	982
8	A_g	697	665
9	A_g	524	501
10	A_g	365	349
11	A_u	3149	3007
12	A_u	1507	1439
13	A_u	986	941
14	A_u	343	327
15	A_u	118	113
16	A_u	55	53
17	B_g	3149	3007
18	B_g	1510	1441
19	B_g	1078	1029
20	B_g	615	587
21	B_g	118	112
22	B_u	3186	3042
23	B_u	3073	2934
24	B_u	1726	1648
25	B_u	1506	1438
26	B_u	1428	1363
27	B_u	1158	1106
28	B_u	931	889
29	B_u	537	512
30	B_u	239	228

Atom	x (Å)	y (Å)	z (Å)
C1	-0.076	0.769	0.000
C2	0.076	-0.769	0.000
C3	1.204	1.570	0.000
C4	-1.204	-1.570	0.000
O5	-1.204	1.263	0.000
O6	1.204	-1.263	0.000
H7	0.962	2.637	0.000
H8	-0.962	-2.637	0.000
H9	1.807	1.315	0.881
H10	1.807	1.315	-0.881
H11	-1.807	-1.315	0.881
H12	-1.807	-1.315	-0.881

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5449	1.5099	2.5965	1.2321	2.4016	2.1371	3.5190	2.1492	2.1492	2.8487	2.8487
C2	1.5449		2.5965	1.5099	2.4016	1.2321	3.5190	2.1371	2.8487	2.8487	2.1492	2.1492
C3	1.5099	2.5965		3.9569	2.4277	2.8333	1.0942	4.7317	1.0975	1.0975	4.2620	4.2620
C4	2.5965	1.5099	3.9569		2.8333	2.4277	4.7317	1.0942	4.2620	4.2620	1.0975	1.0975
O5	1.2321	2.4016	2.4277	2.8333		3.4907	2.5649	3.9079	3.1377	3.1377	2.7907	2.7907
O6	2.4016	1.2321	2.8333	2.4277	3.4907		3.9079	2.5649	2.7907	2.7907	3.1377	3.1377
H7	2.1371	3.5190	1.0942	4.7317	2.5649	3.9079		5.6138	1.7993	1.7993	4.9052	4.9052
H8	3.5190	2.1371	4.7317	1.0942	3.9079	2.5649	5.6138		4.9052	4.9052	1.7993	1.7993
H9	2.1492	2.8487	1.0975	4.2620	3.1377	2.7907	1.7993	4.9052		1.7620	4.4695	4.8043
H10	2.1492	2.8487	1.0975	4.2620	3.1377	2.7907	1.7993	4.9052	1.7620		4.8043	4.4695
H11	2.8487	2.1492	4.2620	1.0975	2.7907	3.1377	4.9052	1.7993	4.4695	4.8043		1.7620
H12	2.8487	2.1492	4.2620	1.0975	2.7907	3.1377	4.9052	1.7993	4.8043	4.4695	1.7620

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.416	C1	C2	O6	119.304
C1	C3	H7	109.263	C1	C3	H9	110.022
C1	C3	H10	110.022	C2	C1	C3	116.416
C2	C1	O5	119.304	C2	C4	H8	109.263
C2	C4	H11	110.022	C2	C4	H12	110.022
C3	C1	O5	124.280	C4	C2	O6	124.280
H7	C3	H9	110.362	H7	C3	H10	110.362
H8	C4	H11	110.362	H8	C4	H12	110.362
H9	C3	H10	106.786	H11	C4	H12	106.786

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

using model chemistry: MP4/6-31G*

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: MP4/6-31G*

States and conformations

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