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	hartrees
Energy at 0K	-359.533130
Energy at 298.15K
HF Energy	-359.533130
Nuclear repulsion energy	322.497869

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3240	3126	4.73
2	A'	3229	3116	6.39
3	A'	3218	3105	7.32
4	A'	3210	3097	6.28
5	A'	3199	3086	0.44
6	A'	1625	1568	7.64
7	A'	1618	1561	8.19
8	A'	1529	1475	5.75
9	A'	1514	1461	13.70
10	A'	1381	1333	3.42
11	A'	1344	1297	9.62
12	A'	1320	1274	64.54
13	A'	1229	1186	0.47
14	A'	1226	1183	0.39
15	A'	1113	1074	64.62
16	A'	1106	1068	70.03
17	A'	1050	1013	15.36
18	A'	1032	996	0.72
19	A'	804	776	37.38
20	A'	676	653	13.34
21	A'	651	628	0.13
22	A'	452	436	0.65
23	A'	263	253	2.64
24	A"	1074	1036	2.27
25	A"	1049	1012	0.01
26	A"	1005	969	6.49
27	A"	898	866	0.01
28	A"	812	784	42.28
29	A"	732	706	50.27
30	A"	498	480	3.35
31	A"	437	422	0.02
32	A"	259	250	0.11
33	A"	136	132	0.06

Atom	x (Å)	y (Å)
C1	0.000	0.605
C2	-1.024	-0.348
C3	-0.704	-1.699
C4	0.642	-2.097
C5	1.664	-1.142
C6	1.340	0.214
N7	-0.249	2.038
O8	-1.492	2.324
H9	-2.043	0.015
H10	-1.488	-2.446
H11	0.891	-3.151
H12	2.701	-1.455
H13	2.103	0.982

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3990	2.4095	2.7770	2.4129	1.3962	1.4542	2.2763	2.1263	3.3952	3.8608	3.3970	2.1367
C2	1.3990		1.3883	2.4148	2.8024	2.4298	2.5091	2.7134	1.0815	2.1489	3.3945	3.8854	3.3981
C3	2.4095	1.3883		1.4032	2.4321	2.7992	3.7649	4.1001	2.1748	1.0834	2.1565	3.4130	3.8816
C4	2.7770	2.4148	1.4032		1.3981	2.4133	4.2295	4.9091	3.4153	2.1588	1.0838	2.1560	3.4076
C5	2.4129	2.8024	2.4321	1.3981		1.3939	3.7110	4.6880	3.8828	3.4112	2.1528	1.0830	2.1691
C6	1.3962	2.4298	2.7992	2.4133	1.3939		2.4193	3.5323	3.3886	3.8826	3.3949	2.1532	1.0828
N7	1.4542	2.5091	3.7649	4.2295	3.7110	2.4193		1.2761	2.7043	4.6527	5.3131	4.5719	2.5780
O8	2.2763	2.7134	4.1001	4.9091	4.6880	3.5323	1.2761		2.3745	4.7708	5.9717	5.6449	3.8378
H9	2.1263	1.0815	2.1748	3.4153	3.8828	3.3886	2.7043	2.3745		2.5227	4.3160	4.9658	4.2572
H10	3.3952	2.1489	1.0834	2.1588	3.4112	3.8826	4.6527	4.7708	2.5227		2.4811	4.3044	4.9650
H11	3.8608	3.3945	2.1565	1.0838	2.1528	3.3949	5.3131	5.9717	4.3160	2.4811		2.4804	4.3075
H12	3.3970	3.8854	3.4130	2.1560	1.0830	2.1532	4.5719	5.6449	4.9658	4.3044	2.4804		2.5094
H13	2.1367	3.3981	3.8816	3.4076	2.1691	1.0828	2.5780	3.8378	4.2572	4.9650	4.3075	2.5094

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.635	C1	C2	H9	117.430
C1	C6	C5	119.719	C1	C6	H13	118.511
C1	N7	O8	112.805	C2	C1	C6	120.743
C2	C1	N7	123.125	C2	C3	C4	119.781
C2	C3	H10	120.274	C3	C2	H9	122.935
C3	C4	C5	120.506	C3	C4	H11	119.708
C4	C3	H10	119.945	C4	C5	C6	119.617
C4	C5	H12	120.149	C5	C4	H11	119.786
C5	C6	H13	121.771	C6	C1	N7	116.132
C6	C5	H12	120.234

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B3LYPultrafine/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	0.163
2	C	-0.151
3	C	-0.192
4	C	-0.167
5	C	-0.191
6	C	-0.143
7	N	-0.096
8	O	-0.268
9	H	0.219
10	H	0.203
11	H	0.204
12	H	0.203
13	H	0.217

	x	y	z	Total
	1.341	-3.491	0.000	3.740
CHELPG
AIM
ESP

	x	y	z
x	11.615	-1.810	0.000
y	-1.810	13.571	0.000
z	0.000	0.000	2.735

<r²>	250.834
(<r²>)^1/2	15.838

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: B3LYPultrafine/3-21G

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)