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	hartrees
Energy at 0K	-361.112507
Energy at 298.15K
HF Energy	-361.112507
Nuclear repulsion energy	322.051690

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3147	3102	17.37
2	A'	3144	3099	9.26
3	A'	3136	3091	7.93
4	A'	3129	3085	4.81
5	A'	3119	3075	1.34
6	A'	1613	1590	0.66
7	A'	1605	1582	1.07
8	A'	1533	1511	149.70
9	A'	1464	1443	8.11
10	A'	1447	1426	48.87
11	A'	1386	1366	12.26
12	A'	1296	1277	6.24
13	A'	1168	1151	11.73
14	A'	1160	1143	0.32
15	A'	1093	1077	143.30
16	A'	1070	1055	10.99
17	A'	1016	1001	4.58
18	A'	989	975	0.60
19	A'	810	799	34.25
20	A'	663	654	6.10
21	A'	602	593	0.09
22	A'	431	425	0.94
23	A'	245	242	2.29
24	A"	972	959	0.29
25	A"	952	938	0.07
26	A"	923	909	3.05
27	A"	838	826	0.00
28	A"	751	740	48.18
29	A"	671	662	18.29
30	A"	453	446	0.87
31	A"	403	397	0.00
32	A"	235	232	0.33
33	A"	119	117	0.11

Atom	x (Å)	y (Å)
C1	0.000	0.602
C2	-1.057	-0.329
C3	-0.761	-1.691
C4	0.582	-2.120
C5	1.632	-1.189
C6	1.341	0.180
N7	-0.194	2.039
O8	-1.376	2.396
H9	-2.082	0.055
H10	-1.568	-2.431
H11	0.807	-3.192
H12	2.671	-1.533
H13	2.126	0.944

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4084	2.4161	2.7836	2.4229	1.4056	1.4503	2.2617	2.1530	3.4145	3.8786	3.4194	2.1529
C2	1.4084		1.3944	2.4281	2.8236	2.4514	2.5202	2.7438	1.0946	2.1637	3.4165	3.9180	3.4277
C3	2.4161	1.3944		1.4097	2.4455	2.8142	3.7732	4.1338	2.1898	1.0950	2.1703	3.4358	3.9084
C4	2.7836	2.4281	1.4097		1.4040	2.4223	4.2311	4.9229	3.4393	2.1725	1.0950	2.1703	3.4309
C5	2.4229	2.8236	2.4455	1.4040		1.3995	3.7088	4.6804	3.9173	3.4333	2.1666	1.0944	2.1887
C6	1.4056	2.4514	2.8142	2.4223	1.3995		2.4109	3.5066	3.4255	3.9092	3.4140	2.1689	1.0949
N7	1.4503	2.5202	3.7732	4.2311	3.7088	2.4109		1.2351	2.7390	4.6767	5.3260	4.5793	2.5654
O8	2.2617	2.7438	4.1338	4.9229	4.6804	3.5066	1.2351		2.4456	4.8314	5.9997	5.6412	3.7914
H9	2.1530	1.0946	2.1898	3.4393	3.9173	3.4255	2.7390	2.4456		2.5386	4.3461	5.0116	4.3007
H10	3.4145	2.1637	1.0950	2.1725	3.4333	3.9092	4.6767	4.8314	2.5386		2.4940	4.3336	5.0034
H11	3.8786	3.4165	2.1703	1.0950	2.1666	3.4140	5.3260	5.9997	4.3461	2.4940		2.4956	4.3408
H12	3.4194	3.9180	3.4358	2.1703	1.0944	2.1689	4.5793	5.6412	5.0116	4.3336	2.4956		2.5360
H13	2.1529	3.4277	3.9084	3.4309	2.1887	1.0949	2.5654	3.7914	4.3007	5.0034	4.3408	2.5360

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.093	C1	C2	H9	118.129
C1	C6	C5	119.481	C1	C6	H13	118.319
C1	N7	O8	114.512	C2	C1	C6	121.183
C2	C1	N7	123.659	C2	C3	C4	119.977
C2	C3	H10	120.242	C3	C2	H9	122.779
C3	C4	C5	120.720	C3	C4	H11	119.574
C4	C3	H10	119.781	C4	C5	C6	119.545
C4	C5	H12	120.103	C5	C4	H11	119.706
C5	C6	H13	122.199	C6	C1	N7	115.158
C6	C5	H12	120.351

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: PBEPBE/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	0.201
2	C	-0.123
3	C	-0.151
4	C	-0.118
5	C	-0.148
6	C	-0.129
7	N	-0.063
8	O	-0.264
9	H	0.167
10	H	0.155
11	H	0.154
12	H	0.155
13	H	0.163

	x	y	z	Total
	1.175	-3.590	0.000	3.778
CHELPG
AIM
ESP

	x	y	z
x	12.454	-1.830	0.000
y	-1.830	15.427	0.000
z	0.000	0.000	3.810

<r²>	251.712
(<r²>)^1/2	15.865

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: PBEPBE/6-31G*

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)