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	hartrees
Energy at 0K	-360.831647
Energy at 298.15K
HF Energy	-359.463355
Nuclear repulsion energy	324.555391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3245	3082	5.45
2	A'	3241	3077	4.48
3	A'	3231	3068	3.70
4	A'	3224	3061	3.91
5	A'	3212	3050	0.31
6	A'	1647	1564	1.38
7	A'	1638	1555	5.44
8	A'	1522	1445	21.71
9	A'	1494	1419	4.44
10	A'	1478	1404	8.34
11	A'	1464	1390	57.67
12	A'	1330	1262	6.39
13	A'	1204	1143	36.47
14	A'	1181	1121	0.46
15	A'	1152	1094	76.81
16	A'	1095	1039	4.79
17	A'	1039	986	5.02
18	A'	1013	962	1.26
19	A'	833	791	30.07
20	A'	674	640	5.55
21	A'	613	582	0.01
22	A'	444	422	0.92
23	A'	258	245	1.63
24	A"	992	941	0.12
25	A"	987	937	0.06
26	A"	948	900	4.58
27	A"	866	822	0.01
28	A"	774	735	66.75
29	A"	691	656	15.39
30	A"	473	449	2.85
31	A"	415	394	0.00
32	A"	243	231	0.25
33	A"	97	92	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.595
C2	-1.052	-0.321
C3	-0.756	-1.677
C4	0.574	-2.109
C5	1.616	-1.183
C6	1.329	0.178
N7	-0.185	2.025
O8	-1.359	2.381
H9	-2.070	0.044
H10	-1.557	-2.404
H11	0.794	-3.167
H12	2.642	-1.523
H13	2.107	0.929

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3953	2.3951	2.7639	2.4032	1.3927	1.4418	2.2447	2.1418	3.3794	3.8453	3.3865	2.1334
C2	1.3953		1.3882	2.4165	2.8044	2.4330	2.5011	2.7197	1.0804	2.1435	3.3927	3.8853	3.3978
C3	2.3951	1.3882		1.3982	2.4234	2.7912	3.7461	4.1032	2.1646	1.0812	2.1503	3.4021	3.8720
C4	2.7639	2.4165	1.3982		1.3939	2.4082	4.2027	4.8884	3.4084	2.1507	1.0814	2.1499	3.4027
C5	2.4032	2.8044	2.4234	1.3939		1.3915	3.6796	4.6435	3.8845	3.3996	2.1476	1.0809	2.1687
C6	1.3927	2.4330	2.7912	2.4082	1.3915		2.3883	3.4758	3.4011	3.8724	3.3879	2.1492	1.0814
N7	1.4418	2.5011	3.7461	4.2027	3.6796	2.3883		1.2270	2.7343	4.6367	5.2839	4.5370	2.5411
O8	2.2447	2.7197	4.1032	4.8884	4.6435	3.4758	1.2270		2.4433	4.7897	5.9519	5.5909	3.7586
H9	2.1418	1.0804	2.1646	3.4084	3.8845	3.4011	2.7343	2.4433		2.5009	4.3021	4.9654	4.2695
H10	3.3794	2.1435	1.0812	2.1507	3.3996	3.8724	4.6367	4.7897	2.5009		2.4713	4.2904	4.9532
H11	3.8453	3.3927	2.1503	1.0814	2.1476	3.3879	5.2839	5.9519	4.3021	2.4713		2.4738	4.3016
H12	3.3865	3.8853	3.4021	2.1499	1.0809	2.1492	4.5370	5.5909	4.9654	4.2904	2.4738		2.5097
H13	2.1334	3.3978	3.8720	3.4027	2.1687	1.0814	2.5411	3.7586	4.2695	4.9532	4.3016	2.5097

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.729	C1	C2	H9	119.245
C1	C6	C5	119.339	C1	C6	H13	118.605
C1	N7	O8	114.273	C2	C1	C6	121.535
C2	C1	N7	123.651	C2	C3	C4	120.278
C2	C3	H10	119.942	C3	C2	H9	122.026
C3	C4	C5	120.447	C3	C4	H11	119.720
C4	C3	H10	119.780	C4	C5	C6	119.672
C4	C5	H12	120.096	C5	C4	H11	119.833
C5	C6	H13	122.056	C6	C1	N7	114.814
C6	C5	H12	120.232

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: MP2/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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All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: MP2/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)