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	hartrees
Energy at 0K	-361.238528
Energy at 298.15K
HF Energy	-361.238528
Nuclear repulsion energy	325.725006

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3225	3094	9.19
2	A'	3222	3092	3.56
3	A'	3212	3083	3.61
4	A'	3206	3077	4.03
5	A'	3196	3067	0.42
6	A'	1686	1618	51.60
7	A'	1663	1596	2.74
8	A'	1622	1556	176.87
9	A'	1511	1450	7.01
10	A'	1496	1436	26.87
11	A'	1387	1331	15.10
12	A'	1337	1283	6.52
13	A'	1206	1157	27.07
14	A'	1188	1140	1.64
15	A'	1141	1095	140.53
16	A'	1103	1059	6.49
17	A'	1047	1005	6.78
18	A'	1024	983	1.15
19	A'	843	809	38.86
20	A'	689	661	9.54
21	A'	625	599	0.10
22	A'	451	433	1.14
23	A'	259	248	2.04
24	A"	1001	960	0.07
25	A"	992	952	0.00
26	A"	960	921	3.51
27	A"	870	835	0.00
28	A"	771	740	77.36
29	A"	648	621	13.44
30	A"	466	447	2.20
31	A"	415	399	0.00
32	A"	247	237	0.27
33	A"	111	107	0.08

Atom	x (Å)	y (Å)
C1	0.000	0.593
C2	-1.052	-0.321
C3	-0.763	-1.672
C4	0.563	-2.103
C5	1.606	-1.187
C6	1.323	0.170
N7	-0.185	2.019
O8	-1.330	2.390
H9	-2.070	0.050
H10	-1.567	-2.400
H11	0.780	-3.166
H12	2.633	-1.532
H13	2.107	0.920

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3932	2.3899	2.7543	2.3971	1.3890	1.4378	2.2358	2.1401	3.3779	3.8388	3.3833	2.1320
C2	1.3932		1.3814	2.4049	2.7950	2.4252	2.4947	2.7248	1.0839	2.1416	3.3837	3.8788	3.3936
C3	2.3899	1.3814		1.3945	2.4182	2.7835	3.7355	4.1009	2.1618	1.0843	2.1481	3.3996	3.8674
C4	2.7543	2.4049	1.3945		1.3884	2.3977	4.1894	4.8756	3.4014	2.1503	1.0845	2.1482	3.3951
C5	2.3971	2.7950	2.4182	1.3884		1.3865	3.6720	4.6275	3.8784	3.3967	2.1443	1.0838	2.1660
C6	1.3890	2.4252	2.7835	2.3977	1.3865		2.3857	3.4593	3.3955	3.8677	3.3803	2.1477	1.0845
N7	1.4378	2.4947	3.7355	4.1894	3.6720	2.3857		1.2037	2.7252	4.6292	5.2737	4.5330	2.5417
O8	2.2358	2.7248	4.1009	4.8756	4.6275	3.4593	1.2037		2.4536	4.7951	5.9430	5.5755	3.7381
H9	2.1401	1.0839	2.1618	3.4014	3.8784	3.3955	2.7252	2.4536		2.5009	4.2973	4.9623	4.2665
H10	3.3779	2.1416	1.0843	2.1503	3.3967	3.8677	4.6292	4.7951	2.5009		2.4691	4.2892	4.9517
H11	3.8388	3.3837	2.1481	1.0845	2.1443	3.3803	5.2737	5.9430	4.2973	2.4691		2.4711	4.2962
H12	3.3833	3.8788	3.3996	2.1482	1.0838	2.1477	4.5330	5.5755	4.9623	4.2892	2.4711		2.5076
H13	2.1320	3.3936	3.8674	3.3951	2.1660	1.0845	2.5417	3.7381	4.2665	4.9517	4.2962	2.5076

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.935	C1	C2	H9	118.997
C1	C6	C5	119.457	C1	C6	H13	118.556
C1	N7	O8	115.361	C2	C1	C6	121.315
C2	C1	N7	123.575	C2	C3	C4	120.075
C2	C3	H10	120.108	C3	C2	H9	122.069
C3	C4	C5	120.669	C3	C4	H11	119.584
C4	C3	H10	119.817	C4	C5	C6	119.550
C4	C5	H12	120.164	C5	C4	H11	119.747
C5	C6	H13	121.987	C6	C1	N7	115.110
C6	C5	H12	120.286

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: PBE1PBE/TZVP

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	-0.145
2	C	-0.124
3	C	-0.091
4	C	-0.101
5	C	-0.083
6	C	-0.140
7	N	0.196
8	O	-0.165
9	H	0.142
10	H	0.130
11	H	0.130
12	H	0.128
13	H	0.124

	x	y	z	Total
	1.123	-3.624	0.000	3.794
CHELPG
AIM
ESP

	x	y	z
x	12.922	-1.686	0.000
y	-1.686	15.519	0.000
z	0.000	0.000	5.938

<r²>	247.760
(<r²>)^1/2	15.740

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: PBE1PBE/TZVP

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)