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	hartrees
Energy at 0K	-305.818741
Energy at 298.15K	-305.824941
Nuclear repulsion energy	227.041091

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3251	3055	0.00
2	A_g	3126	2938	0.00
3	A_g	1776	1669	0.00
4	A_g	1489	1400	0.00
5	A_g	1420	1335	0.00
6	A_g	1327	1247	0.00
7	A_g	1026	964	0.00
8	A_g	713	670	0.00
9	A_g	536	503	0.00
10	A_g	367	345	0.00
11	A_u	3215	3022	0.52
12	A_u	1500	1409	18.30
13	A_u	977	918	6.02
14	A_u	360	338	4.91
15	A_u	136	127	0.00
16	A_u	66	62	8.78
17	B_g	3215	3022	0.00
18	B_g	1504	1414	0.00
19	B_g	1087	1022	0.00
20	B_g	641	603	0.00
21	B_g	134	126	0.00
22	B_u	3251	3056	5.62
23	B_u	3126	2938	0.28
24	B_u	1779	1672	129.45
25	B_u	1489	1400	27.84
26	B_u	1407	1323	63.81
27	B_u	1158	1088	73.96
28	B_u	934	878	15.61
29	B_u	537	504	38.28
30	B_u	242	228	15.56

Atom	x (Å)	y (Å)	z (Å)
C1	-0.080	0.761	0.000
C2	0.080	-0.761	0.000
C3	1.194	1.548	0.000
C4	-1.194	-1.548	0.000
O5	-1.194	1.246	0.000
O6	1.194	-1.246	0.000
H7	0.970	2.610	0.000
H8	-0.970	-2.610	0.000
H9	1.790	1.283	0.872
H10	1.790	1.283	-0.872
H11	-1.790	-1.283	0.872
H12	-1.790	-1.283	-0.872

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5300	1.4973	2.5633	1.2149	2.3765	2.1266	3.4866	2.1280	2.1280	2.8037	2.8037
C2	1.5300		2.5633	1.4973	2.3765	1.2149	3.4866	2.1266	2.8037	2.8037	2.1280	2.1280
C3	1.4973	2.5633		3.9095	2.4068	2.7933	1.0858	4.6873	1.0891	1.0891	4.2041	4.2041
C4	2.5633	1.4973	3.9095		2.7933	2.4068	4.6873	1.0858	4.2041	4.2041	1.0891	1.0891
O5	1.2149	2.3765	2.4068	2.7933		3.4506	2.5581	3.8623	3.1086	3.1086	2.7402	2.7402
O6	2.3765	1.2149	2.7933	2.4068	3.4506		3.8623	2.5581	2.7402	2.7402	3.1086	3.1086
H7	2.1266	3.4866	1.0858	4.6873	2.5581	3.8623		5.5692	1.7875	1.7875	4.8510	4.8510
H8	3.4866	2.1266	4.6873	1.0858	3.8623	2.5581	5.5692		4.8510	4.8510	1.7875	1.7875
H9	2.1280	2.8037	1.0891	4.2041	3.1086	2.7402	1.7875	4.8510		1.7448	4.4038	4.7369
H10	2.1280	2.8037	1.0891	4.2041	3.1086	2.7402	1.7875	4.8510	1.7448		4.7369	4.4038
H11	2.8037	2.1280	4.2041	1.0891	2.7402	3.1086	4.8510	1.7875	4.4038	4.7369		1.7448
H12	2.8037	2.1280	4.2041	1.0891	2.7402	3.1086	4.8510	1.7875	4.7369	4.4038	1.7448

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.720	C1	C2	O6	119.506
C1	C3	H7	109.804	C1	C3	H9	109.720
C1	C3	H10	109.720	C2	C1	C3	115.720
C2	C1	O5	119.506	C2	C4	H8	109.804
C2	C4	H11	109.720	C2	C4	H12	109.720
C3	C1	O5	124.774	C4	C2	O6	124.774
H7	C3	H9	110.542	H7	C3	H10	110.542
H8	C4	H11	110.542	H8	C4	H12	110.542
H9	C3	H10	106.458	H11	C4	H12	106.458

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

using model chemistry: MP2=FULL/6-31G(2df,p)

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(2df,p)

States and conformations

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