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	hartrees
Energy at 0K	-306.525550
Energy at 298.15K	-306.531940
HF Energy	-305.536582
Nuclear repulsion energy	268.893674

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3265	3064	4.49
2	A'	3254	3053	19.70
3	A'	3232	3033	13.17
4	A'	3226	3027	1.56
5	A'	3089	2899	3.13
6	A'	1860	1745	198.06
7	A'	1764	1655	11.20
8	A'	1703	1598	4.97
9	A'	1493	1401	1.12
10	A'	1487	1395	24.58
11	A'	1443	1354	9.16
12	A'	1401	1314	10.68
13	A'	1305	1225	19.55
14	A'	1233	1157	2.73
15	A'	1204	1130	12.04
16	A'	1030	966	12.74
17	A'	981	920	2.31
18	A'	969	910	1.82
19	A'	771	723	5.84
20	A'	590	554	0.53
21	A'	502	471	8.40
22	A'	465	436	11.96
23	A"	3122	2930	2.36
24	A"	1235	1159	3.84
25	A"	996	935	0.97
26	A"	969	910	0.95
27	A"	957	898	0.00
28	A"	807	757	7.41
29	A"	731	686	65.28
30	A"	544	510	6.16
31	A"	421	395	0.02
32	A"	263	247	0.07
33	A"	26	25	6.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.081	0.000
C2	1.280	0.338	0.000
C3	1.305	-1.009	0.000
C4	0.079	-1.815	0.000
C5	-1.128	-1.230	0.000
C6	-1.291	0.264	0.000
O7	-0.037	2.297	0.000
H8	2.185	0.938	0.000
H9	2.257	-1.535	0.000
H10	0.178	-2.897	0.000
H11	-2.037	-1.829	0.000
H12	-1.877	0.583	0.872
H13	-1.877	0.583	-0.872

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.4803	2.4639	2.8975	2.5722	1.5282	1.2166	2.1899	3.4554	3.9823	3.5520	2.1287	2.1287
C2	1.4803		1.3470	2.4656	2.8739	2.5720	2.3607	1.0862	2.1125	3.4175	3.9618	3.2844	3.2844
C3	2.4639	1.3470		1.4674	2.4430	2.8905	3.5679	2.1369	1.0881	2.1989	3.4405	3.6630	3.6630
C4	2.8975	2.4656	1.4674		1.3412	2.4891	4.1141	3.4668	2.1964	1.0864	2.1153	3.2150	3.2150
C5	2.5722	2.8739	2.4430	1.3412		1.5024	3.6926	3.9600	3.3991	2.1176	1.0879	2.1468	2.1468
C6	1.5282	2.5720	2.8905	2.4891	1.5024		2.3896	3.5410	3.9777	3.4849	2.2212	1.0981	1.0981
O7	1.2166	2.3607	3.5679	4.1141	3.6926	2.3896		2.6045	4.4663	5.1987	4.5854	2.6619	2.6619
H8	2.1899	1.0862	2.1369	3.4668	3.9600	3.5410	2.6045		2.4743	4.3288	5.0479	4.1699	4.1699
H9	3.4554	2.1125	1.0881	2.1964	3.3991	3.9777	4.4663	2.4743		2.4856	4.3038	4.7263	4.7263
H10	3.9823	3.4175	2.1989	1.0864	2.1176	3.4849	5.1987	4.3288	2.4856		2.4586	4.1345	4.1345
H11	3.5520	3.9618	3.4405	2.1153	1.0879	2.2212	4.5854	5.0479	4.3038	2.4586		2.5697	2.5697
H12	2.1287	3.2844	3.6630	3.2150	2.1468	1.0981	2.6619	4.1699	4.7263	4.1345	2.5697		1.7435
H13	2.1287	3.2844	3.6630	3.2150	2.1468	1.0981	2.6619	4.1699	4.7263	4.1345	2.5697	1.7435

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.192	C1	C2	H8	116.301
C1	C6	C5	116.151	C1	C6	H12	107.160
C1	C6	H13	107.160	C2	C1	C6	117.494
C2	C1	O7	121.870	C2	C3	C4	122.284
C2	C3	H9	119.967	C3	C2	H8	122.507
C3	C4	C5	120.813	C3	C4	H10	118.092
C4	C3	H9	117.750	C4	C5	C6	122.067
C4	C5	H11	120.757	C5	C4	H10	121.095
C5	C6	H12	110.321	C5	C6	H13	110.321
C6	C1	O7	120.637	C6	C5	H11	117.176
H12	C6	H13	105.095

All results from a given calculation for C₆H₆O (2,4-Cyclohexadienone)

using model chemistry: MP3=FULL/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 C6H6O (2,4-Cyclohexadienone)

using model chemistry: MP3=FULL/6-31G*

States and conformations

All results from a given calculation for C₆H₆O (2,4-Cyclohexadienone)