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	hartrees
Energy at 0K	-361.203273
Energy at 298.15K
HF Energy	-360.827453
Nuclear repulsion energy	323.045003

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3239	3102	5.00
2	A'	3233	3097	8.34
3	A'	3223	3087	8.00
4	A'	3216	3080	6.08
5	A'	3204	3069	0.46
6	A'	1654	1584	1.28
7	A'	1651	1581	0.72
8	A'	1562	1496	116.68
9	A'	1499	1436	9.44
10	A'	1481	1418	38.84
11	A'	1403	1344	13.05
12	A'	1326	1270	7.03
13	A'	1195	1144	30.79
14	A'	1175	1126	0.78
15	A'	1137	1089	106.60
16	A'	1091	1045	6.46
17	A'	1038	994	4.13
18	A'	1015	972	0.83
19	A'	834	799	32.68
20	A'	679	650	7.88
21	A'	620	593	0.05
22	A'	445	426	0.95
23	A'	258	247	2.15
24	A"	1010	968	0.17
25	A"	1002	960	0.00
26	A"	967	926	3.04
27	A"	874	837	0.00
28	A"	780	747	46.41
29	A"	689	660	15.93
30	A"	477	456	1.98
31	A"	419	402	0.00
32	A"	248	237	0.13
33	A"	115	110	0.09

Atom	x (Å)	y (Å)
C1	0.000	0.601
C2	-1.055	-0.325
C3	-0.760	-1.687
C4	0.578	-2.118
C5	1.626	-1.188
C6	1.335	0.179
N7	-0.195	2.036
O8	-1.365	2.391
H9	-2.079	0.051
H10	-1.567	-2.422
H11	0.802	-3.187
H12	2.663	-1.530
H13	2.119	0.939

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4039	2.4113	2.7802	2.4181	1.3999	1.4480	2.2505	2.1507	3.4054	3.8722	3.4106	2.1456
C2	1.4039		1.3939	2.4256	2.8167	2.4425	2.5127	2.7333	1.0907	2.1588	3.4118	3.9081	3.4163
C3	2.4113	1.3939		1.4060	2.4375	2.8058	3.7658	4.1225	2.1818	1.0918	2.1654	3.4261	3.8967
C4	2.7802	2.4256	1.4060		1.4006	2.4189	4.2255	4.9097	3.4301	2.1672	1.0921	2.1655	3.4233
C5	2.4181	2.8167	2.4375	1.4006		1.3986	3.7032	4.6643	3.9068	3.4234	2.1618	1.0914	2.1839
C6	1.3999	2.4425	2.8058	2.4189	1.3986		2.4057	3.4896	3.4163	3.8975	3.4084	2.1646	1.0916
N7	1.4480	2.5127	3.7658	4.2255	3.7032	2.4057		1.2223	2.7370	4.6645	5.3174	4.5698	2.5607
O8	2.2505	2.7333	4.1225	4.9097	4.6643	3.4896	1.2223		2.4466	4.8171	5.9838	5.6207	3.7739
H9	2.1507	1.0907	2.1818	3.4301	3.9068	3.4163	2.7370	2.4466		2.5252	4.3339	4.9982	4.2908
H10	3.4054	2.1588	1.0918	2.1672	3.4234	3.8975	4.6645	4.8171	2.5252		2.4897	4.3229	4.9885
H11	3.8722	3.4118	2.1654	1.0921	2.1618	3.4084	5.3174	5.9838	4.3339	2.4897		2.4914	4.3312
H12	3.4106	3.9081	3.4261	2.1655	1.0914	2.1646	4.5698	5.6207	4.9982	4.3229	2.4914		2.5284
H13	2.1456	3.4163	3.8967	3.4233	2.1839	1.0916	2.5607	3.7739	4.2908	4.9885	4.3312	2.5284

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.055	C1	C2	H9	118.578
C1	C6	C5	119.554	C1	C6	H13	118.370
C1	N7	O8	114.613	C2	C1	C6	121.186
C2	C1	N7	123.536	C2	C3	C4	120.070
C2	C3	H10	120.085	C3	C2	H9	122.367
C3	C4	C5	120.569	C3	C4	H11	119.656
C4	C3	H10	119.844	C4	C5	C6	119.566
C4	C5	H12	120.172	C5	C4	H11	119.775
C5	C6	H13	122.076	C6	C1	N7	115.278
C6	C5	H12	120.262

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B2PLYP/cc-pVDZ

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	-0.039
2	C	0.066
3	C	0.028
4	C	0.026
5	C	0.027
6	C	0.067
7	N	-0.018
8	O	-0.169
9	H	0.003
10	H	0.004
11	H	0.003
12	H	0.003
13	H	-0.001

	x	y	z	Total
	1.043	-3.190	0.000	3.356
CHELPG
AIM
ESP

	x	y	z
x	12.549	-1.613	0.000
y	-1.613	14.797	0.000
z	0.000	0.000	4.146

<r²>	251.032
(<r²>)^1/2	15.844

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)