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	hartrees
Energy at 0K	-305.595817
Energy at 298.15K	-305.601936
Nuclear repulsion energy	225.602713

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3271	3063	0.00
2	A_g	3142	2943	0.00
3	A_g	1764	1652	0.00
4	A_g	1516	1420	0.00
5	A_g	1446	1354	0.00
6	A_g	1341	1256	0.00
7	A_g	1038	972	0.00
8	A_g	713	668	0.00
9	A_g	536	502	0.00
10	A_g	369	345	0.00
11	A_u	3232	3027	4.52
12	A_u	1521	1424	17.03
13	A_u	991	928	3.45
14	A_u	347	325	5.43
15	A_u	120	113	0.04
16	A_u	60	56	9.04
17	B_g	3232	3027	0.00
18	B_g	1524	1427	0.00
19	B_g	1088	1019	0.00
20	B_g	621	581	0.00
21	B_g	119	111	0.00
22	B_u	3271	3064	9.65
23	B_u	3143	2943	0.83
24	B_u	1760	1649	106.87
25	B_u	1517	1420	24.46
26	B_u	1436	1345	52.11
27	B_u	1170	1096	75.08
28	B_u	944	884	15.51
29	B_u	543	508	39.18
30	B_u	243	227	15.83

Atom	x (Å)	y (Å)	z (Å)
C1	-0.074	0.764	0.000
C2	0.074	-0.764	0.000
C3	1.199	1.562	0.000
C4	-1.199	-1.562	0.000
O5	-1.199	1.258	0.000
O6	1.199	-1.258	0.000
H7	0.960	2.621	0.000
H8	-0.960	-2.621	0.000
H9	1.796	1.307	0.874
H10	1.796	1.307	-0.874
H11	-1.796	-1.307	0.874
H12	-1.796	-1.307	-0.874

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5351	1.5026	2.5842	1.2291	2.3894	2.1256	3.4993	2.1346	2.1346	2.8319	2.8319
C2	1.5351		2.5842	1.5026	2.3894	1.2291	3.4993	2.1256	2.8319	2.8319	2.1346	2.1346
C3	1.5026	2.5842		3.9390	2.4176	2.8203	1.0856	4.7079	1.0890	1.0890	4.2391	4.2391
C4	2.5842	1.5026	3.9390		2.8203	2.4176	4.7079	1.0856	4.2391	4.2391	1.0890	1.0890
O5	1.2291	2.3894	2.4176	2.8203		3.4761	2.5535	3.8866	3.1209	3.1209	2.7748	2.7748
O6	2.3894	1.2291	2.8203	2.4176	3.4761		3.8866	2.5535	2.7748	2.7748	3.1209	3.1209
H7	2.1256	3.4993	1.0856	4.7079	2.5535	3.8866		5.5830	1.7864	1.7864	4.8777	4.8777
H8	3.4993	2.1256	4.7079	1.0856	3.8866	2.5535	5.5830		4.8777	4.8777	1.7864	1.7864
H9	2.1346	2.8319	1.0890	4.2391	3.1209	2.7748	1.7864	4.8777		1.7483	4.4429	4.7745
H10	2.1346	2.8319	1.0890	4.2391	3.1209	2.7748	1.7864	4.8777	1.7483		4.7745	4.4429
H11	2.8319	2.1346	4.2391	1.0890	2.7748	3.1209	4.8777	1.7864	4.4429	4.7745		1.7483
H12	2.8319	2.1346	4.2391	1.0890	2.7748	3.1209	4.8777	1.7864	4.7745	4.4429	1.7483

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.572	C1	C2	O6	119.223
C1	C3	H7	109.363	C1	C3	H9	109.875
C1	C3	H10	109.875	C2	C1	C3	116.572
C2	C1	O5	119.223	C2	C4	H8	109.363
C2	C4	H11	109.875	C2	C4	H12	109.875
C3	C1	O5	124.205	C4	C2	O6	124.205
H7	C3	H9	110.463	H7	C3	H10	110.463
H8	C4	H11	110.463	H8	C4	H12	110.463
H9	C3	H10	106.774	H11	C4	H12	106.774

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

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

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: MP2/6-31G**

States and conformations

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