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	hartrees
Energy at 0K	-361.112497
Energy at 298.15K
HF Energy	-361.112497
Nuclear repulsion energy	322.054504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3147	3095	17.08
2	A'	3144	3092	9.38
3	A'	3135	3083	7.88
4	A'	3129	3077	5.24
5	A'	3119	3067	1.12
6	A'	1613	1587	0.64
7	A'	1605	1579	0.97
8	A'	1532	1507	148.74
9	A'	1464	1440	8.15
10	A'	1447	1423	49.64
11	A'	1386	1364	12.27
12	A'	1295	1274	6.23
13	A'	1168	1149	11.97
14	A'	1160	1141	0.32
15	A'	1093	1075	142.99
16	A'	1070	1052	11.17
17	A'	1016	999	4.59
18	A'	989	973	0.62
19	A'	810	797	34.30
20	A'	663	652	6.16
21	A'	602	592	0.08
22	A'	431	424	0.94
23	A'	245	241	2.31
24	A"	972	956	0.29
25	A"	951	935	0.05
26	A"	922	907	3.07
27	A"	838	824	0.00
28	A"	750	738	48.04
29	A"	671	660	18.39
30	A"	453	445	0.89
31	A"	403	396	0.00
32	A"	234	230	0.33
33	A"	117	115	0.10

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	1.633	-1.188
C6	1.341	0.180
N7	-0.195	2.039
O8	-1.378	2.395
H9	-2.082	0.054
H10	-1.568	-2.432
H11	0.808	-3.192
H12	2.672	-1.532
H13	2.125	0.944

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4084	2.4161	2.7835	2.4229	1.4057	1.4503	2.2616	2.1529	3.4145	3.8786	3.4194	2.1528
C2	1.4084		1.3943	2.4281	2.8237	2.4515	2.5199	2.7432	1.0946	2.1637	3.4165	3.9180	3.4277
C3	2.4161	1.3943		1.4097	2.4456	2.8143	3.7730	4.1331	2.1897	1.0950	2.1704	3.4360	3.9084
C4	2.7835	2.4281	1.4097		1.4040	2.4223	4.2311	4.9226	3.4393	2.1724	1.0951	2.1704	3.4309
C5	2.4229	2.8237	2.4456	1.4040		1.3994	3.7090	4.6804	3.9173	3.4333	2.1666	1.0944	2.1888
C6	1.4057	2.4515	2.8143	2.4223	1.3994		2.4112	3.5068	3.4255	3.9092	3.4139	2.1688	1.0950
N7	1.4503	2.5199	3.7730	4.2311	3.7090	2.4112		1.2351	2.7384	4.6764	5.3259	4.5795	2.5658
O8	2.2616	2.7432	4.1331	4.9226	4.6804	3.5068	1.2351		2.4446	4.8307	5.9993	5.6412	3.7918
H9	2.1529	1.0946	2.1897	3.4393	3.9173	3.4255	2.7384	2.4446		2.5388	4.3462	5.0117	4.3007
H10	3.4145	2.1637	1.0950	2.1724	3.4333	3.9092	4.6764	4.8307	2.5388		2.4940	4.3336	5.0035
H11	3.8786	3.4165	2.1704	1.0951	2.1666	3.4139	5.3259	5.9993	4.3462	2.4940		2.4956	4.3408
H12	3.4194	3.9180	3.4360	2.1704	1.0944	2.1688	4.5795	5.6412	5.0117	4.3336	2.4956		2.5360
H13	2.1528	3.4277	3.9084	3.4309	2.1888	1.0950	2.5658	3.7918	4.3007	5.0035	4.3408	2.5360

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.094	C1	C2	H9	118.125
C1	C6	C5	119.480	C1	C6	H13	118.310
C1	N7	O8	114.506	C2	C1	C6	121.185
C2	C1	N7	123.635	C2	C3	C4	119.976
C2	C3	H10	120.252	C3	C2	H9	122.781
C3	C4	C5	120.722	C3	C4	H11	119.579
C4	C3	H10	119.772	C4	C5	C6	119.544
C4	C5	H12	120.111	C5	C4	H11	119.700
C5	C6	H13	122.209	C6	C1	N7	115.180
C6	C5	H12	120.345

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: PBEPBEultrafine/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
	1.178	-3.590	0.000	3.778
CHELPG
AIM
ESP

	x	y	z
x	12.456	-1.832	0.000
y	-1.832	15.425	0.000
z	0.000	0.000	3.810

<r²>	251.700
(<r²>)^1/2	15.865

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)