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	hartrees
Energy at 0K	-305.614354
Energy at 298.15K	-305.620390
Nuclear repulsion energy	225.315025

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3261	3067	0.00
2	A_g	3131	2945	0.00
3	A_g	1736	1633	0.00
4	A_g	1504	1415	0.00
5	A_g	1440	1354	0.00
6	A_g	1331	1252	0.00
7	A_g	1037	976	0.00
8	A_g	712	669	0.00
9	A_g	531	499	0.00
10	A_g	368	346	0.00
11	A_u	3220	3029	3.87
12	A_u	1503	1414	20.85
13	A_u	981	923	2.01
14	A_u	347	326	5.90
15	A_u	112	105	0.06
16	A_u	39	36	11.29
17	B_g	3220	3029	0.00
18	B_g	1507	1417	0.00
19	B_g	1072	1008	0.00
20	B_g	609	573	0.00
21	B_g	111	104	0.00
22	B_u	3261	3068	8.56
23	B_u	3131	2945	1.41
24	B_u	1735	1632	145.91
25	B_u	1505	1416	31.03
26	B_u	1430	1345	57.31
27	B_u	1166	1096	66.26
28	B_u	944	888	16.93
29	B_u	545	513	37.56
30	B_u	241	227	15.89

Atom	x (Å)	y (Å)	z (Å)
C1	-0.070	0.766	0.000
C2	0.070	-0.766	0.000
C3	1.198	1.568	0.000
C4	-1.198	-1.568	0.000
O5	-1.198	1.261	0.000
O6	1.198	-1.261	0.000
H7	0.952	2.626	0.000
H8	-0.952	-2.626	0.000
H9	1.797	1.315	0.875
H10	1.797	1.315	-0.875
H11	-1.797	-1.315	0.875
H12	-1.797	-1.315	-0.875

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5383	1.5012	2.5927	1.2320	2.3911	2.1228	3.5050	2.1340	2.1340	2.8420	2.8420
C2	1.5383		2.5927	1.5012	2.3911	1.2320	3.5050	2.1228	2.8420	2.8420	2.1340	2.1340
C3	1.5012	2.5927		3.9478	2.4166	2.8292	1.0862	4.7139	1.0899	1.0899	4.2488	4.2488
C4	2.5927	1.5012	3.9478		2.8292	2.4166	4.7139	1.0862	4.2488	4.2488	1.0899	1.0899
O5	1.2320	2.3911	2.4166	2.8292		3.4790	2.5475	3.8949	3.1213	3.1213	2.7852	2.7852
O6	2.3911	1.2320	2.8292	2.4166	3.4790		3.8949	2.5475	2.7852	2.7852	3.1213	3.1213
H7	2.1228	3.5050	1.0862	4.7139	2.5475	3.8949		5.5872	1.7887	1.7887	4.8844	4.8844
H8	3.5050	2.1228	4.7139	1.0862	3.8949	2.5475	5.5872		4.8844	4.8844	1.7887	1.7887
H9	2.1340	2.8420	1.0899	4.2488	3.1213	2.7852	1.7887	4.8844		1.7492	4.4538	4.7850
H10	2.1340	2.8420	1.0899	4.2488	3.1213	2.7852	1.7887	4.8844	1.7492		4.7850	4.4538
H11	2.8420	2.1340	4.2488	1.0899	2.7852	3.1213	4.8844	1.7887	4.4538	4.7850		1.7492
H12	2.8420	2.1340	4.2488	1.0899	2.7852	3.1213	4.8844	1.7887	4.7850	4.4538	1.7492

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	117.072	C1	C2	O6	118.925
C1	C3	H7	109.207	C1	C3	H9	109.876
C1	C3	H10	109.876	C2	C1	C3	117.072
C2	C1	O5	118.925	C2	C4	H8	109.207
C2	C4	H11	109.876	C2	C4	H12	109.876
C3	C1	O5	124.004	C4	C2	O6	124.004
H7	C3	H9	110.561	H7	C3	H10	110.561
H8	C4	H11	110.561	H8	C4	H12	110.561
H9	C3	H10	106.734	H11	C4	H12	106.734

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

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

States and conformations

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