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	hartrees
Energy at 0K	-357.950711
Energy at 298.15K
HF Energy	-357.318737
Nuclear repulsion energy	323.639332

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3325	3094	2.65
2	A'	3309	3079	5.64
3	A'	3297	3067	8.31
4	A'	3288	3059	5.68
5	A'	3275	3048	0.29
6	A'	1700	1582	1.24
7	A'	1692	1575	6.33
8	A'	1595	1484	9.19
9	A'	1571	1462	12.52
10	A'	1477	1374	35.45
11	A'	1425	1326	13.78
12	A'	1328	1236	6.67
13	A'	1276	1187	0.07
14	A'	1238	1152	6.64
15	A'	1181	1099	66.83
16	A'	1150	1070	3.13
17	A'	1090	1015	6.90
18	A'	1067	992	0.28
19	A'	833	776	24.08
20	A'	702	654	13.03
21	A'	676	629	0.01
22	A'	469	436	0.18
23	A'	274	255	2.54
24	A"	1067	993	1.27
25	A"	1046	973	0.56
26	A"	1022	951	8.72
27	A"	929	865	0.01
28	A"	826	768	78.83
29	A"	738	687	30.41
30	A"	512	476	4.09
31	A"	450	419	0.00
32	A"	263	245	0.10
33	A"	124	115	0.06

Atom	x (Å)	y (Å)
C1	0.000	0.598
C2	-1.026	-0.344
C3	-0.709	-1.695
C4	0.630	-2.098
C5	1.650	-1.149
C6	1.332	0.207
N7	-0.244	2.040
O8	-1.459	2.334
H9	-2.045	0.005
H10	-1.496	-2.434
H11	0.873	-3.150
H12	2.683	-1.462
H13	2.099	0.965

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3925	2.3998	2.7681	2.4031	1.3880	1.4628	2.2679	2.1293	3.3807	3.8479	3.3827	2.1310
C2	1.3925		1.3876	2.4119	2.7946	2.4210	2.5091	2.7129	1.0772	2.1424	3.3881	3.8738	3.3881
C3	2.3998	1.3876		1.3981	2.4215	2.7892	3.7639	4.0983	2.1620	1.0794	2.1495	3.3999	3.8681
C4	2.7681	2.4119	1.3981		1.3932	2.4088	4.2290	4.8994	3.4023	2.1518	1.0798	2.1492	3.3972
C5	2.4031	2.7946	2.4215	1.3932		1.3926	3.7091	4.6690	3.8713	3.3981	2.1461	1.0792	2.1616
C6	1.3880	2.4210	2.7892	2.4088	1.3926		2.4173	3.5091	3.3828	3.8686	3.3874	2.1474	1.0792
N7	1.4628	2.5091	3.7639	4.2290	3.7091	2.4173		1.2503	2.7181	4.6462	5.3086	4.5642	2.5773
O8	2.2679	2.7129	4.0983	4.8994	4.6690	3.5091	1.2503		2.4021	4.7686	5.9592	5.6186	3.8120
H9	2.1293	1.0772	2.1620	3.4023	3.8713	3.3828	2.7181	2.4021		2.5002	4.2975	4.9505	4.2540
H10	3.3807	2.1424	1.0794	2.1518	3.3981	3.8686	4.6462	4.7686	2.5002		2.4745	4.2899	4.9475
H11	3.8479	3.3881	2.1495	1.0798	2.1461	3.3874	5.3086	5.9592	4.2975	2.4745		2.4742	4.2938
H12	3.3827	3.8738	3.3999	2.1492	1.0792	2.1474	4.5642	5.6186	4.9505	4.2899	2.4742		2.4971
H13	2.1310	3.3881	3.8681	3.3972	2.1616	1.0792	2.5773	3.8120	4.2540	4.9475	4.2938	2.4971

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.348	C1	C2	H9	118.563
C1	C6	C5	119.594	C1	C6	H13	118.945
C1	N7	O8	113.193	C2	C1	C6	121.079
C2	C1	N7	122.965	C2	C3	C4	119.947
C2	C3	H10	120.029	C3	C2	H9	122.089
C3	C4	C5	120.344	C3	C4	H11	119.778
C4	C3	H10	120.024	C4	C5	C6	119.688
C4	C5	H12	120.214	C5	C4	H11	119.878
C5	C6	H13	121.461	C6	C1	N7	115.956
C6	C5	H12	120.098

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: CID/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 C6H5NO (nitrosobenzene)

using model chemistry: CID/3-21G*

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)