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	hartrees
Energy at 0K	-361.467720
Energy at 298.15K
HF Energy	-361.467720
Nuclear repulsion energy	326.086327

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3241	3107	4.73
2	A'	3230	3096	14.48
3	A'	3219	3086	15.24
4	A'	3212	3079	7.16
5	A'	3200	3068	0.65
6	A'	1700	1630	54.47
7	A'	1676	1607	1.43
8	A'	1637	1569	156.30
9	A'	1521	1458	5.29
10	A'	1504	1442	22.52
11	A'	1393	1335	13.46
12	A'	1345	1290	7.26
13	A'	1210	1160	19.63
14	A'	1189	1140	2.08
15	A'	1148	1101	130.14
16	A'	1111	1065	6.47
17	A'	1051	1007	3.57
18	A'	1021	979	0.57
19	A'	842	808	34.74
20	A'	684	656	9.06
21	A'	618	593	0.05
22	A'	449	430	0.89
23	A'	262	251	2.24
24	A"	1022	980	0.49
25	A"	1005	963	0.01
26	A"	969	929	4.61
27	A"	873	836	0.00
28	A"	783	751	60.19
29	A"	700	671	30.64
30	A"	474	454	2.88
31	A"	419	402	0.00
32	A"	249	238	0.07
33	A"	115	111	0.12

Atom	x (Å)	y (Å)
C1	0.000	0.594
C2	-1.048	-0.322
C3	-0.758	-1.672
C4	0.568	-2.099
C5	1.608	-1.182
C6	1.322	0.174
N7	-0.191	2.018
O8	-1.339	2.377
H9	-2.064	0.051
H10	-1.561	-2.399
H11	0.787	-3.160
H12	2.635	-1.524
H13	2.102	0.926

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3914	2.3887	2.7523	2.3954	1.3872	1.4370	2.2305	2.1336	3.3749	3.8355	3.3806	2.1279
C2	1.3914		1.3805	2.4022	2.7920	2.4215	2.4916	2.7148	1.0819	2.1393	3.3797	3.8744	3.3878
C3	2.3887	1.3805		1.3934	2.4168	2.7813	3.7327	4.0903	2.1615	1.0829	2.1454	3.3967	3.8634
C4	2.7523	2.4022	1.3934		1.3875	2.3956	4.1867	4.8660	3.3984	2.1493	1.0832	2.1460	3.3920
C5	2.3954	2.7920	2.4168	1.3875		1.3857	3.6708	4.6211	3.8733	3.3947	2.1427	1.0824	2.1644
C6	1.3872	2.4215	2.7813	2.3956	1.3857		2.3853	3.4550	3.3880	3.8641	3.3773	2.1466	1.0829
N7	1.4370	2.4916	3.7327	4.1867	3.6708	2.3853		1.2030	2.7153	4.6240	5.2697	4.5314	2.5398
O8	2.2305	2.7148	4.0903	4.8660	4.6211	3.4550	1.2030		2.4362	4.7812	5.9316	5.5692	3.7347
H9	2.1336	1.0819	2.1615	3.3984	3.8733	3.3880	2.7153	2.4362		2.5011	4.2938	4.9558	4.2562
H10	3.3749	2.1393	1.0829	2.1493	3.3947	3.8641	4.6240	4.7812	2.5011		2.4676	4.2860	4.9463
H11	3.8355	3.3797	2.1454	1.0832	2.1427	3.3773	5.2697	5.9316	4.2938	2.4676		2.4689	4.2927
H12	3.3806	3.8744	3.3967	2.1460	1.0824	2.1466	4.5314	5.5692	4.9558	4.2860	2.4689		2.5072
H13	2.1279	3.3878	3.8634	3.3920	2.1644	1.0829	2.5398	3.7347	4.2562	4.9463	4.2927	2.5072

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.025	C1	C2	H9	118.694
C1	C6	C5	119.513	C1	C6	H13	118.448
C1	N7	O8	115.032	C2	C1	C6	121.264
C2	C1	N7	123.490	C2	C3	C4	119.997
C2	C3	H10	120.072	C3	C2	H9	122.281
C3	C4	C5	120.702	C3	C4	H11	119.531
C4	C3	H10	119.931	C4	C5	C6	119.499
C4	C5	H12	120.145	C5	C4	H11	119.767
C5	C6	H13	122.040	C6	C1	N7	115.245
C6	C5	H12	120.356

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B1B95/6-311G*

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	0.021
2	C	-0.134
3	C	-0.213
4	C	-0.181
5	C	-0.208
6	C	-0.158
7	N	-0.033
8	O	-0.210
9	H	0.237
10	H	0.218
11	H	0.217
12	H	0.217
13	H	0.226

	x	y	z	Total
	1.125	-3.470	0.000	3.648
CHELPG
AIM
ESP

	x	y	z
x	12.418	-1.607	0.000
y	-1.607	14.738	0.000
z	0.000	0.000	4.577

<r²>	246.861
(<r²>)^1/2	15.712

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: B1B95/6-311G*

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)