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	hartrees
Energy at 0K	-361.518040
Energy at 298.15K
HF Energy	-361.518040
Nuclear repulsion energy	325.999353

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3220	3076	6.74
2	A'	3218	3073	2.72
3	A'	3203	3059	2.84
4	A'	3188	3045	1.00
5	A'	3184	3041	0.85
6	A'	1725	1648	103.48
7	A'	1680	1605	0.23
8	A'	1653	1579	100.91
9	A'	1524	1456	3.46
10	A'	1506	1439	16.55
11	A'	1354	1293	12.66
12	A'	1344	1283	6.20
13	A'	1210	1155	23.36
14	A'	1184	1130	1.97
15	A'	1152	1101	101.76
16	A'	1109	1059	4.36
17	A'	1055	1007	3.36
18	A'	1027	980	0.25
19	A'	844	806	35.38
20	A'	688	657	9.99
21	A'	625	597	0.06
22	A'	452	432	0.88
23	A'	270	258	2.02
24	A"	1046	999	0.16
25	A"	1027	981	0.28
26	A"	983	939	3.76
27	A"	879	839	0.15
28	A"	792	756	55.26
29	A"	710	678	30.37
30	A"	479	458	3.80
31	A"	420	401	0.02
32	A"	254	243	0.08
33	A"	106	101	0.12

Atom	x (Å)	y (Å)
C1	0.000	0.590
C2	-1.048	-0.323
C3	-0.755	-1.674
C4	0.572	-2.100
C5	1.610	-1.180
C6	1.322	0.177
N7	-0.197	2.024
O8	-1.342	2.375
H9	-2.066	0.042
H10	-1.555	-2.401
H11	0.792	-3.159
H12	2.637	-1.520
H13	2.101	0.928

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3904	2.3862	2.7503	2.3934	1.3854	1.4478	2.2332	2.1371	3.3713	3.8320	3.3770	2.1277
C2	1.3904		1.3819	2.4047	2.7936	2.4228	2.4971	2.7142	1.0810	2.1390	3.3808	3.8746	3.3886
C3	2.3862	1.3819		1.3937	2.4162	2.7817	3.7398	4.0910	2.1593	1.0813	2.1448	3.3952	3.8631
C4	2.7503	2.4047	1.3937		1.3872	2.3971	4.1956	4.8672	3.3981	2.1478	1.0817	2.1449	3.3923
C5	2.3934	2.7936	2.4162	1.3872		1.3873	3.6795	4.6215	3.8742	3.3924	2.1412	1.0810	2.1649
C6	1.3854	2.4228	2.7817	2.3971	1.3873		2.3924	3.4542	3.3906	3.8630	3.3776	2.1460	1.0821
N7	1.4478	2.4971	3.7398	4.1956	3.6795	2.3924		1.1972	2.7239	4.6293	5.2771	4.5379	2.5460
O8	2.2332	2.7142	4.0910	4.8672	4.6215	3.4542	1.1972		2.4424	4.7812	5.9314	5.5678	3.7343
H9	2.1371	1.0810	2.1593	3.3981	3.8742	3.3906	2.7239	2.4424		2.4966	4.2915	4.9552	4.2595
H10	3.3713	2.1390	1.0813	2.1478	3.3924	3.8630	4.6293	4.7812	2.4966		2.4661	4.2832	4.9444
H11	3.8320	3.3808	2.1448	1.0817	2.1412	3.3776	5.2771	5.9314	4.2915	2.4661		2.4679	4.2917
H12	3.3770	3.8746	3.3952	2.1449	1.0810	2.1460	4.5379	5.5678	4.9552	4.2832	2.4679		2.5060
H13	2.1277	3.3886	3.8631	3.3923	2.1649	1.0821	2.5460	3.7343	4.2595	4.9444	4.2917	2.5060

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.796	C1	C2	H9	119.178
C1	C6	C5	119.357	C1	C6	H13	118.633
C1	N7	O8	114.862	C2	C1	C6	121.574
C2	C1	N7	123.228	C2	C3	C4	120.082
C2	C3	H10	120.041	C3	C2	H9	122.026
C3	C4	C5	120.656	C3	C4	H11	119.567
C4	C3	H10	119.877	C4	C5	C6	119.535
C4	C5	H12	120.182	C5	C4	H11	119.777
C5	C6	H13	122.011	C6	C1	N7	115.198
C6	C5	H12	120.283

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: M06-2X/cc-pVTZ

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	0.069
2	C	-0.123
3	C	-0.096
4	C	-0.086
5	C	-0.101
6	C	-0.104
7	N	0.050
8	O	-0.201
9	H	0.133
10	H	0.112
11	H	0.112
12	H	0.112
13	H	0.125

	x	y	z	Total
	1.056	-3.274	0.000	3.440
CHELPG
AIM
ESP

	x	y	z
x	12.837	-1.469	0.000
y	-1.469	15.032	0.000
z	0.000	0.000	5.624

<r²>	247.359
(<r²>)^1/2	15.728

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: M06-2X/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)