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	hartrees
Energy at 0K	-361.280957
Energy at 298.15K
HF Energy	-361.280957
Nuclear repulsion energy	323.616761

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3262	3262	11.36
2	A'	3257	3257	1.30
3	A'	3244	3244	5.07
4	A'	3237	3237	1.94
5	A'	3228	3228	1.55
6	A'	1696	1696	2.57
7	A'	1692	1692	3.52
8	A'	1582	1582	118.70
9	A'	1544	1544	17.23
10	A'	1521	1521	52.12
11	A'	1392	1392	16.19
12	A'	1375	1375	6.03
13	A'	1238	1238	25.44
14	A'	1220	1220	1.08
15	A'	1186	1186	103.55
16	A'	1129	1129	4.62
17	A'	1067	1067	2.98
18	A'	1045	1045	0.66
19	A'	852	852	25.18
20	A'	693	693	14.06
21	A'	643	643	0.07
22	A'	465	465	0.10
23	A'	267	267	2.86
24	A"	1078	1078	0.24
25	A"	1053	1053	0.49
26	A"	1006	1006	4.94
27	A"	903	903	0.11
28	A"	810	810	64.68
29	A"	723	723	35.21
30	A"	497	497	3.38
31	A"	431	431	0.02
32	A"	271	271	0.26
33	A"	130	130	0.26

Atom	x (Å)	y (Å)
C1	0.000	0.594
C2	-1.048	-0.331
C3	-0.746	-1.688
C4	0.591	-2.108
C5	1.630	-1.175
C6	1.333	0.186
N7	-0.204	2.023
O8	-1.388	2.386
H9	-2.069	0.031
H10	-1.543	-2.421
H11	0.819	-3.168
H12	2.660	-1.509
H13	2.107	0.945

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3982	2.4010	2.7660	2.4059	1.3941	1.4431	2.2659	2.1446	3.3877	3.8500	3.3914	2.1360
C2	1.3982		1.3901	2.4173	2.8082	2.4369	2.5007	2.7377	1.0833	2.1483	3.3960	3.8913	3.4037
C3	2.4010	1.3901		1.4011	2.4307	2.7992	3.7502	4.1237	2.1693	1.0835	2.1538	3.4111	3.8825
C4	2.7660	2.4173	1.4011		1.3965	2.4114	4.2066	4.9097	3.4133	2.1569	1.0841	2.1547	3.4091
C5	2.4059	2.8082	2.4307	1.3965		1.3937	3.6868	4.6676	3.8911	3.4093	2.1511	1.0831	2.1737
C6	1.3941	2.4369	2.7992	2.4114	1.3937		2.3949	3.4984	3.4060	3.8826	3.3932	2.1531	1.0840
N7	1.4431	2.5007	3.7502	4.2066	3.6868	2.3949		1.2379	2.7289	4.6418	5.2904	4.5475	2.5499
O8	2.2659	2.7377	4.1237	4.9097	4.6676	3.4984	1.2379		2.4512	4.8095	5.9756	5.6174	3.7798
H9	2.1446	1.0833	2.1693	3.4133	3.8911	3.4060	2.7289	2.4512		2.5082	4.3097	4.9742	4.2753
H10	3.3877	2.1483	1.0835	2.1569	3.4093	3.8826	4.6418	4.8095	2.5082		2.4774	4.3017	4.9660
H11	3.8500	3.3960	2.1538	1.0841	2.1511	3.3932	5.2904	5.9756	4.3097	2.4774		2.4783	4.3100
H12	3.3914	3.8913	3.4111	2.1547	1.0831	2.1531	4.5475	5.6174	4.9742	4.3017	2.4783		2.5160
H13	2.1360	3.4037	3.8825	3.4091	2.1737	1.0840	2.5499	3.7798	4.2753	4.9660	4.3100	2.5160

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.875	C1	C2	H9	119.044
C1	C6	C5	119.315	C1	C6	H13	118.542
C1	N7	O8	115.163	C2	C1	C6	121.553
C2	C1	N7	123.306	C2	C3	C4	120.004
C2	C3	H10	120.056	C3	C2	H9	122.081
C3	C4	C5	120.656	C3	C4	H11	119.607
C4	C3	H10	119.940	C4	C5	C6	119.597
C4	C5	H12	120.156	C5	C4	H11	119.737
C5	C6	H13	122.142	C6	C1	N7	115.142
C6	C5	H12	120.247

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: M06-2X/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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Number	Element	Mulliken
1	C	0.030
2	C	-0.071
3	C	-0.178
4	C	-0.138
5	C	-0.174
6	C	-0.098
7	N	-0.011
8	O	-0.296
9	H	0.206
10	H	0.179
11	H	0.176
12	H	0.179
13	H	0.196

	x	y	z	Total
	1.334	-3.885	0.000	4.108
CHELPG
AIM
ESP

	x	y	z
x	11.860	-1.703	0.000
y	-1.703	13.847	0.000
z	0.000	0.000	3.320

<r²>	250.346
(<r²>)^1/2	15.822

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: M06-2X/6-31G

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)