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	hartrees
Energy at 0K	-361.390025
Energy at 298.15K
HF Energy	-361.390025
Nuclear repulsion energy	325.039265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3239	3079	5.73
2	A'	3236	3076	6.42
3	A'	3223	3063	5.77
4	A'	3214	3055	1.00
5	A'	3206	3047	1.98
6	A'	1746	1659	98.03
7	A'	1696	1612	0.26
8	A'	1670	1587	91.93
9	A'	1529	1453	3.08
10	A'	1513	1437	16.17
11	A'	1376	1307	12.96
12	A'	1336	1270	5.21
13	A'	1211	1151	35.52
14	A'	1184	1125	1.26
15	A'	1156	1098	88.19
16	A'	1106	1051	4.27
17	A'	1055	1003	3.47
18	A'	1021	971	0.07
19	A'	846	804	30.09
20	A'	685	651	9.34
21	A'	622	591	0.03
22	A'	452	430	0.49
23	A'	266	252	2.41
24	A"	1032	981	0.12
25	A"	1012	961	0.35
26	A"	970	922	3.21
27	A"	876	832	0.13
28	A"	783	744	55.17
29	A"	700	666	19.09
30	A"	476	452	2.02
31	A"	418	397	0.01
32	A"	258	245	0.15
33	A"	116	111	0.17

Atom	x (Å)	y (Å)
C1	0.000	0.595
C2	-1.050	-0.324
C3	-0.753	-1.678
C4	0.579	-2.103
C5	1.620	-1.178
C6	1.329	0.183
N7	-0.201	2.028
O8	-1.359	2.367
H9	-2.070	0.047
H10	-1.554	-2.410
H11	0.803	-3.165
H12	2.650	-1.517
H13	2.107	0.939

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3954	2.3947	2.7592	2.4014	1.3910	1.4475	2.2334	2.1410	3.3833	3.8447	3.3885	2.1354
C2	1.3954		1.3868	2.4125	2.8034	2.4322	2.5007	2.7086	1.0845	2.1466	3.3922	3.8880	3.4009
C3	2.3947	1.3868		1.3981	2.4251	2.7924	3.7476	4.0906	2.1699	1.0851	2.1519	3.4071	3.8773
C4	2.7592	2.4125	1.3981		1.3924	2.4055	4.2043	4.8721	3.4111	2.1550	1.0854	2.1525	3.4045
C5	2.4014	2.8034	2.4251	1.3924		1.3916	3.6873	4.6305	3.8873	3.4047	2.1486	1.0846	2.1725
C6	1.3910	2.4322	2.7924	2.4055	1.3916		2.3970	3.4633	3.4009	3.8774	3.3890	2.1529	1.0857
N7	1.4475	2.5007	3.7476	4.2043	3.6873	2.3970		1.2065	2.7237	4.6404	5.2895	4.5494	2.5526
O8	2.2334	2.7086	4.0906	4.8721	4.6305	3.4633	1.2065		2.4269	4.7816	5.9396	5.5820	3.7491
H9	2.1410	1.0845	2.1699	3.4111	3.8873	3.4009	2.7237	2.4269		2.5106	4.3087	4.9719	4.2713
H10	3.3833	2.1466	1.0851	2.1550	3.4047	3.8774	4.6404	4.7816	2.5106		2.4745	4.2981	4.9624
H11	3.8447	3.3922	2.1519	1.0854	2.1486	3.3890	5.2895	5.9396	4.3087	2.4745		2.4759	4.3066
H12	3.3885	3.8880	3.4071	2.1525	1.0846	2.1529	4.5494	5.5820	4.9719	4.2981	2.4759		2.5151
H13	2.1354	3.4009	3.8773	3.4045	2.1725	1.0857	2.5526	3.7491	4.2713	4.9624	4.3066	2.5151

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.797	C1	C2	H9	118.857
C1	C6	C5	119.312	C1	C6	H13	118.611
C1	N7	O8	114.296	C2	C1	C6	121.595
C2	C1	N7	123.186	C2	C3	C4	120.056
C2	C3	H10	120.054	C3	C2	H9	122.346
C3	C4	C5	120.692	C3	C4	H11	119.573
C4	C3	H10	119.890	C4	C5	C6	119.548
C4	C5	H12	120.171	C5	C4	H11	119.735
C5	C6	H13	122.077	C6	C1	N7	115.218
C6	C5	H12	120.281

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: M06-2X/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	0.124
2	C	-0.078
3	C	-0.137
4	C	-0.103
5	C	-0.134
6	C	-0.090
7	N	-0.014
8	O	-0.282
9	H	0.156
10	H	0.137
11	H	0.135
12	H	0.137
13	H	0.148

	x	y	z	Total
	1.083	-3.240	0.000	3.416
CHELPG
AIM
ESP

	x	y	z
x	12.034	-1.471	0.000
y	-1.471	14.053	0.000
z	0.000	0.000	3.805

<r²>	247.833
(<r²>)^1/2	15.743

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: M06-2X/6-31G**

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)