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	hartrees
Energy at 0K	-360.471189
Energy at 298.15K
HF Energy	-359.341264
Nuclear repulsion energy	323.526895

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3244	3064	2.75
2	A'	3231	3051	10.28
3	A'	3221	3042	13.04
4	A'	3213	3034	7.75
5	A'	3202	3024	0.37
6	A'	1697	1603	0.53
7	A'	1693	1599	0.51
8	A'	1630	1539	103.34
9	A'	1546	1460	2.30
10	A'	1522	1437	17.27
11	A'	1362	1286	4.72
12	A'	1341	1266	13.10
13	A'	1228	1160	10.13
14	A'	1206	1139	1.58
15	A'	1175	1110	85.76
16	A'	1122	1059	3.27
17	A'	1061	1002	1.92
18	A'	1029	972	0.35
19	A'	843	796	25.65
20	A'	685	647	7.68
21	A'	630	595	0.01
22	A'	451	426	0.56
23	A'	266	251	2.19
24	A"	942	890	0.03
25	A"	929	878	1.13
26	A"	912	862	2.00
27	A"	857	809	0.00
28	A"	754	712	83.88
29	A"	577	545	1.02
30	A"	459	434	1.30
31	A"	409	386	0.01
32	A"	243	229	0.20
33	A"	102	96	0.10

Atom	x (Å)	y (Å)
C1	0.000	0.595
C2	-1.052	-0.327
C3	-0.750	-1.685
C4	0.585	-2.112
C5	1.626	-1.181
C6	1.332	0.185
N7	-0.200	2.037
O8	-1.376	2.379
H9	-2.078	0.033
H10	-1.554	-2.420
H11	0.811	-3.177
H12	2.661	-1.517
H13	2.116	0.939

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3995	2.4011	2.7697	2.4084	1.3939	1.4551	2.2526	2.1527	3.3922	3.8585	3.3976	2.1441
C2	1.3995		1.3914	2.4222	2.8113	2.4387	2.5130	2.7257	1.0868	2.1521	3.4051	3.8996	3.4124
C3	2.4011	1.3914		1.4023	2.4295	2.7989	3.7627	4.1125	2.1712	1.0885	2.1596	3.4159	3.8868
C4	2.7697	2.4222	1.4023		1.3961	2.4146	4.2221	4.9005	3.4194	2.1613	1.0888	2.1593	3.4134
C5	2.4084	2.8113	2.4295	1.3961		1.3970	3.6997	4.6569	3.8978	3.4127	2.1555	1.0882	2.1762
C6	1.3939	2.4387	2.7989	2.4146	1.3970		2.4035	3.4854	3.4133	3.8874	3.4014	2.1591	1.0884
N7	1.4551	2.5130	3.7627	4.2221	3.6997	2.4035		1.2247	2.7465	4.6580	5.3107	4.5621	2.5630
O8	2.2526	2.7257	4.1125	4.9005	4.6569	3.4854	1.2247		2.4494	4.8027	5.9710	5.6103	3.7772
H9	2.1527	1.0868	2.1712	3.4194	3.8978	3.4133	2.7465	2.4494		2.5082	4.3185	4.9860	4.2910
H10	3.3922	2.1521	1.0885	2.1613	3.4127	3.8874	4.6580	4.8027	2.5082		2.4833	4.3107	4.9753
H11	3.8585	3.4051	2.1596	1.0888	2.1555	3.4014	5.3107	5.9710	4.3185	2.4833		2.4854	4.3178
H12	3.3976	3.8996	3.4159	2.1593	1.0882	2.1591	4.5621	5.6103	4.9860	4.3107	2.4854		2.5157
H13	2.1441	3.4124	3.8868	3.4134	2.1762	1.0884	2.5630	3.7772	4.2910	4.9753	4.3178	2.5157

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.707	C1	C2	H9	119.422
C1	C6	C5	119.295	C1	C6	H13	118.967
C1	N7	O8	114.133	C2	C1	C6	121.619
C2	C1	N7	123.351	C2	C3	C4	120.229
C2	C3	H10	119.916	C3	C2	H9	121.871
C3	C4	C5	120.497	C3	C4	H11	119.678
C4	C3	H10	119.855	C4	C5	C6	119.653
C4	C5	H12	120.224	C5	C4	H11	119.825
C5	C6	H13	121.738	C6	C1	N7	115.030
C6	C5	H12	120.123

All results from a given calculation for C₆H₅NO (nitrosobenzene)

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

using model chemistry: CCSD/6-31G*

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)