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	hartrees
Energy at 0K	-306.845928
Energy at 298.15K	-306.852619
HF Energy	-305.647529
Nuclear repulsion energy	269.572740

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3254	3074	0.10
2	A₁	3216	3038	4.29
3	A₁	3059	2890	8.93
4	A₁	1839	1737	261.08
5	A₁	1741	1645	0.00
6	A₁	1465	1384	12.73
7	A₁	1438	1358	4.07
8	A₁	1204	1138	5.19
9	A₁	979	925	3.75
10	A₁	899	849	8.05
11	A₁	785	742	2.33
12	A₁	506	478	2.14
13	A₂	1232	1164	0.00
14	A₂	1027	970	0.00
15	A₂	763	721	0.00
16	A₂	366	346	0.00
17	B₁	3081	2910	5.83
18	B₁	1041	984	1.46
19	B₁	969	916	26.34
20	B₁	866	818	37.48
21	B₁	586	553	20.98
22	B₁	316	298	2.25
23	B₁	122	115	1.22
24	B₂	3252	3072	11.03
25	B₂	3215	3037	10.66
26	B₂	1711	1616	2.07
27	B₂	1455	1375	37.09
28	B₂	1408	1331	1.97
29	B₂	1298	1227	26.56
30	B₂	1156	1092	5.91
31	B₂	1012	956	4.57
32	B₂	583	551	0.37
33	B₂	460	435	14.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.112
C2	0.000	0.000	-1.819
C3	0.000	1.257	0.331
C4	0.000	-1.257	0.331
C5	0.000	1.255	-1.005
C6	0.000	-1.255	-1.005
O7	0.000	0.000	2.323
H8	0.000	2.173	0.902
H9	0.000	-2.173	0.902
H10	0.000	2.190	-1.546
H11	0.000	-2.190	-1.546
H12	0.867	0.000	-2.486
H13	-0.867	0.000	-2.486

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9304	1.4794	1.4794	2.4605	2.4605	1.2116	2.1828	2.1828	3.4445	3.4445	3.7011	3.7011
C2	2.9304		2.4900	2.4900	1.4954	1.4954	4.1421	3.4814	3.4814	2.2073	2.2073	1.0940	1.0940
C3	1.4794	2.4900		2.5133	1.3359	2.8444	2.3556	1.0792	3.4764	2.0969	3.9252	3.2044	3.2044
C4	1.4794	2.4900	2.5133		2.8444	1.3359	2.3556	3.4764	1.0792	3.9252	2.0969	3.2044	3.2044
C5	2.4605	1.4954	1.3359	2.8444		2.5092	3.5568	2.1160	3.9218	1.0813	3.4874	2.1261	2.1261
C6	2.4605	1.4954	2.8444	1.3359	2.5092		3.5568	3.9218	2.1160	3.4874	1.0813	2.1261	2.1261
O7	1.2116	4.1421	2.3556	2.3556	3.5568	3.5568		2.5965	2.5965	4.4468	4.4468	4.8873	4.8873
H8	2.1828	3.4814	1.0792	3.4764	2.1160	3.9218	2.5965		4.3453	2.4481	5.0030	4.1171	4.1171
H9	2.1828	3.4814	3.4764	1.0792	3.9218	2.1160	2.5965	4.3453		5.0030	2.4481	4.1171	4.1171
H10	3.4445	2.2073	2.0969	3.9252	1.0813	3.4874	4.4468	2.4481	5.0030		4.3810	2.5363	2.5363
H11	3.4445	2.2073	3.9252	2.0969	3.4874	1.0813	4.4468	5.0030	2.4481	4.3810		2.5363	2.5363
H12	3.7011	1.0940	3.2044	3.2044	2.1261	2.1261	4.8873	4.1171	4.1171	2.5363	2.5363		1.7330
H13	3.7011	1.0940	3.2044	3.2044	2.1261	2.1261	4.8873	4.1171	4.1171	2.5363	2.5363	1.7330

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.765	C1	C3	H8	116.228
C1	C4	C6	121.765	C1	C4	H9	116.228
C2	C5	C3	123.058	C2	C5	H10	116.972
C2	C6	C4	123.058	C2	C6	H11	116.972
C3	C1	C4	116.294	C3	C1	O7	121.853
C3	C5	H10	119.970	C4	C1	O7	121.853
C4	C6	H11	119.970	C5	C2	C6	114.059
C5	C2	H12	109.403	C5	C2	H13	109.403
C5	C3	H8	122.006	C6	C2	H12	109.403
C6	C2	H13	109.403	C6	C4	H9	122.006
H12	C2	H13	104.758

All results from a given calculation for C₆H₆O (2,5-Cyclohexadienone)

using model chemistry: MP3/cc-pVTZ

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 C6H6O (2,5-Cyclohexadienone)

using model chemistry: MP3/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆O (2,5-Cyclohexadienone)