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	hartrees
Energy at 0K	-303.645563
Energy at 298.15K	-303.651583
Nuclear repulsion energy	222.374467

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3142	3047
2	A_g	3047	2955
3	A_g	1628	1579
4	A_g	1527	1481
5	A_g	1452	1408
6	A_g	1235	1198
7	A_g	1010	980
8	A_g	635	616
9	A_g	526	510
10	A_g	364	353
11	A_u	3110	3016
12	A_u	1550	1503
13	A_u	1024	993
14	A_u	374	363
15	A_u	121	117
16	A_u	56	54
17	B_g	3110	3016
18	B_g	1553	1506
19	B_g	1109	1076
20	B_g	658	639
21	B_g	84	82
22	B_u	3142	3047
23	B_u	3047	2955
24	B_u	1606	1557
25	B_u	1531	1484
26	B_u	1451	1407
27	B_u	1145	1110
28	B_u	886	860
29	B_u	520	504
30	B_u	238	231

Atom	x (Å)	y (Å)	z (Å)
C1	-0.082	0.772	0.000
C2	0.082	-0.772	0.000
C3	1.232	1.551	0.000
C4	-1.232	-1.551	0.000
O5	-1.232	1.278	0.000
O6	1.232	-1.278	0.000
H7	1.017	2.625	0.000
H8	-1.017	-2.625	0.000
H9	1.824	1.282	0.886
H10	1.824	1.282	-0.886
H11	-1.824	-1.282	0.886
H12	-1.824	-1.282	-0.886

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5526	1.5272	2.5918	1.2563	2.4346	2.1547	3.5238	2.1628	2.1628	2.8355	2.8355
C2	1.5526		2.5918	1.5272	2.4346	1.2563	3.5238	2.1547	2.8355	2.8355	2.1628	2.1628
C3	1.5272	2.5918		3.9609	2.4790	2.8283	1.0961	4.7431	1.0991	1.0991	4.2602	4.2602
C4	2.5918	1.5272	3.9609		2.8283	2.4790	4.7431	1.0961	4.2602	4.2602	1.0991	1.0991
O5	1.2563	2.4346	2.4790	2.8283		3.5497	2.6219	3.9090	3.1817	3.1817	2.7730	2.7730
O6	2.4346	1.2563	2.8283	2.4790	3.5497		3.9090	2.6219	2.7730	2.7730	3.1817	3.1817
H7	2.1547	3.5238	1.0961	4.7431	2.6219	3.9090		5.6310	1.8002	1.8002	4.9119	4.9119
H8	3.5238	2.1547	4.7431	1.0961	3.9090	2.6219	5.6310		4.9119	4.9119	1.8002	1.8002
H9	2.1628	2.8355	1.0991	4.2602	3.1817	2.7730	1.8002	4.9119		1.7727	4.4590	4.7985
H10	2.1628	2.8355	1.0991	4.2602	3.1817	2.7730	1.8002	4.9119	1.7727		4.7985	4.4590
H11	2.8355	2.1628	4.2602	1.0991	2.7730	3.1817	4.9119	1.8002	4.4590	4.7985		1.7727
H12	2.8355	2.1628	4.2602	1.0991	2.7730	3.1817	4.9119	1.8002	4.7985	4.4590	1.7727

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	114.599	C1	C2	O6	119.788
C1	C3	H7	109.343	C1	C3	H9	109.805
C1	C3	H10	109.805	C2	C1	C3	114.599
C2	C1	O5	119.788	C2	C4	H8	109.343
C2	C4	H11	109.805	C2	C4	H12	109.805
C3	C1	O5	125.613	C4	C2	O6	125.613
H7	C3	H9	110.182	H7	C3	H10	110.182
H8	C4	H11	110.182	H8	C4	H12	110.182
H9	C3	H10	107.504	H11	C4	H12	107.504

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

using model chemistry: MP4/3-21G

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: MP4/3-21G

States and conformations

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