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	hartrees
Energy at 0K	-361.166998
Energy at 298.15K
HF Energy	-360.798773
Nuclear repulsion energy	323.765192

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3253	3088	4.21
2	A'	3245	3080	10.75
3	A'	3236	3071	11.41
4	A'	3229	3065	7.77
5	A'	3218	3054	0.53
6	A'	1663	1579	2.33
7	A'	1660	1575	2.81
8	A'	1561	1481	81.90
9	A'	1521	1444	13.92
10	A'	1496	1420	71.72
11	A'	1402	1330	14.58
12	A'	1354	1285	8.04
13	A'	1217	1155	15.41
14	A'	1204	1143	0.71
15	A'	1154	1095	137.18
16	A'	1112	1055	4.42
17	A'	1049	996	2.67
18	A'	1022	970	1.18
19	A'	840	798	29.62
20	A'	682	647	9.52
21	A'	626	594	0.06
22	A'	450	427	0.71
23	A'	261	247	2.32
24	A"	976	927	0.07
25	A"	971	922	0.04
26	A"	945	897	3.38
27	A"	866	822	0.00
28	A"	768	729	65.09
29	A"	662	628	7.27
30	A"	469	445	1.01
31	A"	417	396	0.00
32	A"	249	236	0.32
33	A"	115	110	0.14

Atom	x (Å)	y (Å)
C1	0.000	0.599
C2	-1.053	-0.326
C3	-0.755	-1.683
C4	0.581	-2.110
C5	1.624	-1.182
C6	1.333	0.181
N7	-0.194	2.027
O8	-1.372	2.383
H9	-2.072	0.043
H10	-1.556	-2.415
H11	0.804	-3.172
H12	2.655	-1.521
H13	2.114	0.935

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4010	2.4032	2.7702	2.4103	1.3971	1.4411	2.2510	2.1453	3.3916	3.8556	3.3971	2.1404
C2	1.4010		1.3893	2.4189	2.8105	2.4393	2.5045	2.7278	1.0839	2.1489	3.3984	3.8953	3.4082
C3	2.4032	1.3893		1.4022	2.4313	2.7993	3.7518	4.1126	2.1707	1.0851	2.1561	3.4135	3.8836
C4	2.7702	2.4189	1.4022		1.3966	2.4118	4.2085	4.8992	3.4162	2.1580	1.0854	2.1563	3.4093
C5	2.4103	2.8105	2.4313	1.3966		1.3941	3.6879	4.6572	3.8939	3.4107	2.1525	1.0847	2.1729
C6	1.3971	2.4393	2.7993	2.4118	1.3941		2.3951	3.4882	3.4082	3.8843	3.3950	2.1549	1.0850
N7	1.4411	2.5045	3.7518	4.2085	3.6879	2.3951		1.2313	2.7322	4.6459	5.2937	4.5495	2.5526
O8	2.2510	2.7278	4.1126	4.8992	4.6572	3.4882	1.2313		2.4430	4.8017	5.9664	5.6087	3.7747
H9	2.1453	1.0839	2.1707	3.4162	3.8939	3.4082	2.7322	2.4430		2.5113	4.3136	4.9786	4.2799
H10	3.3916	2.1489	1.0851	2.1580	3.4107	3.8843	4.6459	4.8017	2.5113		2.4784	4.3045	4.9688
H11	3.8556	3.3984	2.1561	1.0854	2.1525	3.3950	5.2937	5.9664	4.3136	2.4784		2.4802	4.3109
H12	3.3971	3.8953	3.4135	2.1563	1.0847	2.1549	4.5495	5.6087	4.9786	4.3045	2.4802		2.5147
H13	2.1404	3.4082	3.8836	3.4093	2.1729	1.0850	2.5526	3.7747	4.2799	4.9688	4.3109	2.5147

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.917	C1	C2	H9	118.835
C1	C6	C5	119.426	C1	C6	H13	118.620
C1	N7	O8	114.547	C2	C1	C6	121.329
C2	C1	N7	123.574	C2	C3	C4	120.112
C2	C3	H10	120.059	C3	C2	H9	122.248
C3	C4	C5	120.621	C3	C4	H11	119.625
C4	C3	H10	119.828	C4	C5	C6	119.595
C4	C5	H12	120.161	C5	C4	H11	119.754
C5	C6	H13	121.953	C6	C1	N7	115.097
C6	C5	H12	120.244

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B2PLYP/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	0.180
2	C	-0.135
3	C	-0.159
4	C	-0.130
5	C	-0.158
6	C	-0.139
7	N	-0.041
8	O	-0.276
9	H	0.185
10	H	0.166
11	H	0.164
12	H	0.165
13	H	0.178

	x	y	z	Total
	1.147	-3.473	0.000	3.657
CHELPG
AIM
ESP

	x	y	z
x	12.013	-1.713	0.000
y	-1.713	14.528	0.000
z	0.000	0.000	3.723

<r²>	249.548
(<r²>)^1/2	15.797

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)