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	hartrees
Energy at 0K	-304.062709
Energy at 298.15K	-304.069041
Nuclear repulsion energy	268.889300

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	3094	1.75
2	A'	3142	3085	6.84
3	A'	3111	3055	6.48
4	A'	3107	3051	0.90
5	A'	2960	2907	1.95
6	A'	1694	1664	104.77
7	A'	1668	1638	56.10
8	A'	1596	1568	23.46
9	A'	1429	1403	10.69
10	A'	1391	1366	7.23
11	A'	1375	1350	43.98
12	A'	1306	1282	9.29
13	A'	1245	1223	13.98
14	A'	1189	1167	3.15
15	A'	1151	1130	21.14
16	A'	1005	987	21.64
17	A'	965	947	6.10
18	A'	949	931	1.51
19	A'	750	737	6.37
20	A'	582	571	1.62
21	A'	493	484	9.04
22	A'	432	424	6.45
23	A"	2984	2931	0.39
24	A"	1201	1180	3.28
25	A"	1021	1003	2.09
26	A"	976	958	0.61
27	A"	929	912	7.40
28	A"	810	796	3.27
29	A"	719	706	69.03
30	A"	538	529	25.33
31	A"	447	439	0.25
32	A"	268	263	0.72
33	A"	24	24	7.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.082	0.000
C2	1.250	0.343	0.000
C3	1.294	-1.009	0.000
C4	0.098	-1.816	0.000
C5	-1.115	-1.236	0.000
C6	-1.268	0.239	0.000
O7	-0.051	2.323	0.000
H8	2.160	0.950	0.000
H9	2.262	-1.524	0.000
H10	0.199	-2.905	0.000
H11	-2.028	-1.842	0.000
H12	-1.874	0.557	0.876
H13	-1.874	0.557	-0.876

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.4527	2.4591	2.8994	2.5717	1.5224	1.2422	2.1640	3.4503	3.9919	3.5586	2.1339	2.1339
C2	1.4527		1.3522	2.4464	2.8431	2.5202	2.3699	1.0935	2.1225	3.4134	3.9394	3.2516	3.2516
C3	2.4591	1.3522		1.4423	2.4192	2.8496	3.5934	2.1415	1.0961	2.1895	3.4245	3.6407	3.6407
C4	2.8994	2.4464	1.4423		1.3445	2.4675	4.1416	3.4492	2.1831	1.0938	2.1261	3.2073	3.2073
C5	2.5717	2.8431	2.4192	1.3445		1.4827	3.7144	3.9367	3.3886	2.1240	1.0963	2.1350	2.1350
C6	1.5224	2.5202	2.8496	2.4675	1.4827		2.4134	3.5005	3.9452	3.4692	2.2159	1.1118	1.1118
O7	1.2422	2.3699	3.5934	4.1416	3.7144	2.4134		2.6027	4.4884	5.2341	4.6109	2.6850	2.6850
H8	2.1640	1.0935	2.1415	3.4492	3.9367	3.5005	2.6027		2.4752	4.3247	5.0329	4.1462	4.1462
H9	3.4503	2.1225	1.0961	2.1831	3.3886	3.9452	4.4884	2.4752		2.4828	4.3012	4.7116	4.7116
H10	3.9919	3.4134	2.1895	1.0938	2.1240	3.4692	5.2341	4.3247	2.4828		2.4669	4.1290	4.1290
H11	3.5586	3.9394	3.4245	2.1261	1.0963	2.2159	4.6109	5.0329	4.3012	2.4669		2.5593	2.5593
H12	2.1339	3.2516	3.6407	3.2073	2.1350	1.1118	2.6850	4.1462	4.7116	4.1290	2.5593		1.7525
H13	2.1339	3.2516	3.6407	3.2073	2.1350	1.1118	2.6850	4.1462	4.7116	4.1290	2.5593	1.7525

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.452	C1	C2	H8	115.676
C1	C6	C5	117.691	C1	C6	H12	107.181
C1	C6	H13	107.181	C2	C1	C6	115.777
C2	C1	O7	122.948	C2	C3	C4	122.157
C2	C3	H9	119.846	C3	C2	H8	121.872
C3	C4	C5	120.435	C3	C4	H10	118.737
C4	C3	H9	117.997	C4	C5	C6	121.489
C4	C5	H11	120.830	C5	C4	H10	120.828
C5	C6	H12	109.929	C5	C6	H13	109.929
C6	C1	O7	121.275	C6	C5	H11	117.681
H12	C6	H13	104.025

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

using model chemistry: LSDA/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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Number	Element	Mulliken
1	C	0.353
2	C	-0.216
3	C	-0.211
4	C	-0.203
5	C	-0.162
6	C	-0.584
7	O	-0.427
8	H	0.226
9	H	0.224
10	H	0.214
11	H	0.221
12	H	0.282
13	H	0.282

	x	y	z	Total
	-0.512	-3.227	0.000	3.267
CHELPG
AIM
ESP

	x	y	z
x	10.121	0.040	0.000
y	0.040	11.521	0.000
z	0.000	0.000	3.596

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/3-21G*

States and conformations

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