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	hartrees
Energy at 0K	-361.682760
Energy at 298.15K	-361.688891
HF Energy	-361.682760
Nuclear repulsion energy	325.043567

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3207	3087	5.69
2	A'	3201	3082	8.51
3	A'	3192	3072	6.91
4	A'	3185	3066	6.28
5	A'	3174	3055	0.49
6	A'	1648	1587	11.97
7	A'	1635	1574	2.86
8	A'	1582	1523	184.31
9	A'	1506	1449	10.35
10	A'	1488	1432	40.00
11	A'	1358	1307	13.62
12	A'	1344	1294	9.34
13	A'	1200	1155	12.50
14	A'	1185	1141	1.49
15	A'	1129	1087	151.11
16	A'	1098	1057	4.94
17	A'	1039	1000	7.54
18	A'	1021	983	2.33
19	A'	833	802	38.80
20	A'	685	659	10.71
21	A'	627	604	0.18
22	A'	449	432	1.14
23	A'	259	249	1.92
24	A"	1033	994	0.26
25	A"	1016	978	0.00
26	A"	979	942	4.15
27	A"	872	840	0.00
28	A"	791	761	49.09
29	A"	704	678	31.78
30	A"	478	460	2.57
31	A"	423	407	0.00
32	A"	247	238	0.26
33	A"	111	107	0.12

Atom	x (Å)	y (Å)
C1	0.000	0.591
C2	-1.054	-0.326
C3	-0.767	-1.680
C4	0.561	-2.116
C5	1.606	-1.198
C6	1.324	0.163
N7	-0.188	2.025
O8	-1.323	2.424
H9	-2.072	0.039
H10	-1.571	-2.404
H11	0.776	-3.176
H12	2.632	-1.541
H13	2.111	0.906

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3970	2.3972	2.7645	2.4046	1.3914	1.4458	2.2598	2.1441	3.3823	3.8468	3.3873	2.1339
C2	1.3970		1.3842	2.4108	2.7994	2.4274	2.5049	2.7625	1.0810	2.1416	3.3875	3.8809	3.3957
C3	2.3972	1.3842		1.3977	2.4214	2.7871	3.7497	4.1410	2.1577	1.0820	2.1496	3.4016	3.8687
C4	2.7645	2.4108	1.3977		1.3904	2.4030	4.2077	4.9146	3.4018	2.1516	1.0823	2.1488	3.3957
C5	2.4046	2.7994	2.4214	1.3904		1.3903	3.6889	4.6579	3.8801	3.3981	2.1451	1.0815	2.1639
C6	1.3914	2.4274	2.7871	2.4030	1.3903		2.3984	3.4805	3.3977	3.8690	3.3841	2.1483	1.0821
N7	1.4458	2.5049	3.7497	4.2077	3.6889	2.3984		1.2025	2.7372	4.6396	5.2898	4.5463	2.5566
O8	2.2598	2.7625	4.1410	4.9146	4.6579	3.4805	1.2025		2.4998	4.8340	5.9804	5.5997	3.7537
H9	2.1441	1.0810	2.1577	3.4018	3.8801	3.3977	2.7372	2.4998		2.4934	4.2949	4.9616	4.2712
H10	3.3823	2.1416	1.0820	2.1516	3.3981	3.8690	4.6396	4.8340	2.4934		2.4710	4.2904	4.9507
H11	3.8468	3.3875	2.1496	1.0823	2.1451	3.3841	5.2898	5.9804	4.2949	2.4710		2.4733	4.2949
H12	3.3873	3.8809	3.4016	2.1488	1.0815	2.1483	4.5463	5.5997	4.9616	4.2904	2.4733		2.5020
H13	2.1339	3.3957	3.8687	3.3957	2.1639	1.0821	2.5566	3.7537	4.2712	4.9507	4.2949	2.5020

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.066	C1	C2	H9	119.270
C1	C6	C5	119.639	C1	C6	H13	118.716
C1	N7	O8	116.847	C2	C1	C6	121.043
C2	C1	N7	123.552	C2	C3	C4	120.129
C2	C3	H10	120.037	C3	C2	H9	121.665
C3	C4	C5	120.556	C3	C4	H11	119.623
C4	C3	H10	119.834	C4	C5	C6	119.568
C4	C5	H12	120.238	C5	C4	H11	119.821
C5	C6	H13	121.645	C6	C1	N7	115.405
C6	C5	H12	120.195

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B3LYP/Def2TZVPP

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	0.032
2	C	-0.151
3	C	-0.102
4	C	-0.108
5	C	-0.108
6	C	-0.134
7	N	0.139
8	O	-0.252
9	H	0.137
10	H	0.140
11	H	0.138
12	H	0.138
13	H	0.131

	x	y	z	Total
	1.154	-3.662	0.000	3.839
CHELPG
AIM
ESP

	x	y	z
x	13.294	-1.745	0.000
y	-1.745	16.196	0.000
z	0.000	0.000	6.341

<r²>	249.039
(<r²>)^1/2	15.781

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)