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	hartrees
Energy at 0K	-360.537738
Energy at 298.15K
HF Energy	-359.359035
Nuclear repulsion energy	323.460380

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3286	3087	6.42
2	A'	3282	3082	7.33
3	A'	3272	3073	6.12
4	A'	3266	3067	4.60
5	A'	3256	3058	0.32
6	A'	1666	1565	1.10
7	A'	1659	1558	8.46
8	A'	1538	1444	6.12
9	A'	1513	1421	6.99
10	A'	1488	1398	6.34
11	A'	1465	1376	83.29
12	A'	1353	1270	7.89
13	A'	1225	1150	31.47
14	A'	1206	1133	0.69
15	A'	1173	1102	104.45
16	A'	1115	1047	3.79
17	A'	1051	987	4.31
18	A'	1018	956	1.48
19	A'	840	789	29.06
20	A'	678	637	7.27
21	A'	622	584	0.03
22	A'	450	423	0.87
23	A'	261	245	1.57
24	A"	927	870	0.01
25	A"	913	857	0.80
26	A"	890	836	0.98
27	A"	837	786	0.06
28	A"	736	691	108.86
29	A"	433	406	1.84
30	A"	395	371	0.03
31	A"	365	343	0.02
32	A"	231	217	0.38
33	A"	83	78	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.596
C2	-1.058	-0.322
C3	-0.760	-1.681
C4	0.573	-2.115
C5	1.618	-1.188
C6	1.333	0.177
N7	-0.177	2.026
O8	-1.364	2.395
H9	-2.077	0.039
H10	-1.561	-2.408
H11	0.792	-3.175
H12	2.645	-1.529
H13	2.115	0.926

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4004	2.3999	2.7705	2.4086	1.3974	1.4408	2.2583	2.1507	3.3850	3.8526	3.3926	2.1408
C2	1.4004		1.3915	2.4242	2.8134	2.4431	2.5071	2.7339	1.0812	2.1461	3.4006	3.8951	3.4098
C3	2.3999	1.3915		1.4019	2.4289	2.7991	3.7519	4.1204	2.1664	1.0820	2.1543	3.4085	3.8808
C4	2.7705	2.4242	1.4019		1.3971	2.4152	4.2078	4.9086	3.4153	2.1543	1.0821	2.1534	3.4094
C5	2.4086	2.8134	2.4289	1.3971		1.3950	3.6812	4.6623	3.8943	3.4057	2.1514	1.0817	2.1715
C6	1.3974	2.4431	2.7991	2.4152	1.3950		2.3868	3.4923	3.4136	3.8811	3.3954	2.1521	1.0822
N7	1.4408	2.5071	3.7519	4.2078	3.6812	2.3868		1.2436	2.7492	4.6445	5.2897	4.5384	2.5424
O8	2.2583	2.7339	4.1204	4.9086	4.6623	3.4923	1.2436		2.4616	4.8070	5.9727	5.6101	3.7772
H9	2.1507	1.0812	2.1664	3.4153	3.8943	3.4136	2.7492	2.4616		2.5008	4.3085	4.9760	4.2854
H10	3.3850	2.1461	1.0820	2.1543	3.4057	3.8811	4.6445	4.8070	2.5008		2.4753	4.2973	4.9628
H11	3.8526	3.4006	2.1543	1.0821	2.1514	3.3954	5.2897	5.9727	4.3085	2.4753		2.4782	4.3084
H12	3.3926	3.8951	3.4085	2.1534	1.0817	2.1521	4.5384	5.6101	4.9760	4.2973	2.4782		2.5110
H13	2.1408	3.4098	3.8808	3.4094	2.1715	1.0822	2.5424	3.7772	4.2854	4.9628	4.3084	2.5110

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.542	C1	C2	H9	119.598
C1	C6	C5	119.206	C1	C6	H13	118.843
C1	N7	O8	114.343	C2	C1	C6	121.669
C2	C1	N7	123.862	C2	C3	C4	120.417
C2	C3	H10	119.847	C3	C2	H9	121.860
C3	C4	C5	120.402	C3	C4	H11	119.735
C4	C3	H10	119.736	C4	C5	C6	119.764
C4	C5	H12	120.090	C5	C4	H11	119.863
C5	C6	H13	121.951	C6	C1	N7	114.468
C6	C5	H12	120.146

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: MP2=FULL/6-31+G**

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=FULL/6-31+G**

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)