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	hartrees
Energy at 0K	-305.621767
Energy at 298.15K	-305.627908
Nuclear repulsion energy	225.858851

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3275	3060	0.00
2	A_g	3145	2939	0.00
3	A_g	1769	1653	0.00
4	A_g	1518	1418	0.00
5	A_g	1449	1354	0.00
6	A_g	1342	1254	0.00
7	A_g	1040	972	0.00
8	A_g	714	668	0.00
9	A_g	537	502	0.00
10	A_g	370	346	0.00
11	A_u	3236	3024	4.26
12	A_u	1524	1424	17.36
13	A_u	992	927	3.60
14	A_u	351	328	5.44
15	A_u	122	114	0.04
16	A_u	62	58	9.04
17	B_g	3236	3024	0.00
18	B_g	1527	1427	0.00
19	B_g	1091	1020	0.00
20	B_g	625	584	0.00
21	B_g	120	112	0.00
22	B_u	3275	3060	9.39
23	B_u	3146	2939	0.76
24	B_u	1766	1650	107.66
25	B_u	1519	1419	24.56
26	B_u	1438	1344	53.80
27	B_u	1172	1095	74.86
28	B_u	946	883	15.45
29	B_u	544	508	39.02
30	B_u	243	227	15.89

Atom	x (Å)	y (Å)	z (Å)
C1	-0.074	0.763	0.000
C2	0.074	-0.763	0.000
C3	1.198	1.559	0.000
C4	-1.198	-1.559	0.000
O5	-1.198	1.257	0.000
O6	1.198	-1.257	0.000
H7	0.961	2.618	0.000
H8	-0.961	-2.618	0.000
H9	1.795	1.304	0.873
H10	1.795	1.304	-0.873
H11	-1.795	-1.304	0.873
H12	-1.795	-1.304	-0.873

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5332	1.5007	2.5803	1.2280	2.3871	2.1236	3.4950	2.1320	2.1320	2.8274	2.8274
C2	1.5332		2.5803	1.5007	2.3871	1.2280	3.4950	2.1236	2.8274	2.8274	2.1320	2.1320
C3	1.5007	2.5803		3.9331	2.4152	2.8164	1.0845	4.7019	1.0879	1.0879	4.2327	4.2327
C4	2.5803	1.5007	3.9331		2.8164	2.4152	4.7019	1.0845	4.2327	4.2327	1.0879	1.0879
O5	1.2280	2.3871	2.4152	2.8164		3.4730	2.5518	3.8819	3.1178	3.1178	2.7703	2.7703
O6	2.3871	1.2280	2.8164	2.4152	3.4730		3.8819	2.5518	2.7703	2.7703	3.1178	3.1178
H7	2.1236	3.4950	1.0845	4.7019	2.5518	3.8819		5.5767	1.7845	1.7845	4.8713	4.8713
H8	3.4950	2.1236	4.7019	1.0845	3.8819	2.5518	5.5767		4.8713	4.8713	1.7845	1.7845
H9	2.1320	2.8274	1.0879	4.2327	3.1178	2.7703	1.7845	4.8713		1.7461	4.4362	4.7674
H10	2.1320	2.8274	1.0879	4.2327	3.1178	2.7703	1.7845	4.8713	1.7461		4.7674	4.4362
H11	2.8274	2.1320	4.2327	1.0879	2.7703	3.1178	4.8713	1.7845	4.4362	4.7674		1.7461
H12	2.8274	2.1320	4.2327	1.0879	2.7703	3.1178	4.8713	1.7845	4.7674	4.4362	1.7461

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.522	C1	C2	O6	119.247
C1	C3	H7	109.405	C1	C3	H9	109.872
C1	C3	H10	109.872	C2	C1	C3	116.522
C2	C1	O5	119.247	C2	C4	H8	109.405
C2	C4	H11	109.872	C2	C4	H12	109.872
C3	C1	O5	124.231	C4	C2	O6	124.231
H7	C3	H9	110.460	H7	C3	H10	110.460
H8	C4	H11	110.460	H8	C4	H12	110.460
H9	C3	H10	106.742	H11	C4	H12	106.742

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

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

States and conformations

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