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	hartrees
Energy at 0K	-360.474604
Energy at 298.15K
HF Energy	-359.340748
Nuclear repulsion energy	323.326180

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3241	3086	3.15
2	A'	3227	3074	11.13
3	A'	3218	3064	13.56
4	A'	3210	3057	7.46
5	A'	3199	3046	0.40
6	A'	1693	1613	0.33
7	A'	1687	1607	1.20
8	A'	1607	1530	109.93
9	A'	1541	1468	5.16
10	A'	1518	1446	21.53
11	A'	1360	1295	5.14
12	A'	1338	1275	13.77
13	A'	1225	1167	7.89
14	A'	1205	1147	1.76
15	A'	1168	1112	95.94
16	A'	1120	1066	3.56
17	A'	1059	1008	1.73
18	A'	1028	979	0.33
19	A'	839	799	28.25
20	A'	683	650	7.53
21	A'	629	599	0.02
22	A'	449	427	0.75
23	A'	265	252	2.25
24	A"	943	898	0.05
25	A"	930	886	1.11
26	A"	913	870	1.95
27	A"	857	816	0.00
28	A"	754	718	83.22
29	A"	579	552	1.20
30	A"	458	436	1.30
31	A"	409	389	0.01
32	A"	243	231	0.17
33	A"	104	99	0.12

Atom	x (Å)	y (Å)
C1	0.000	0.595
C2	-1.052	-0.329
C3	-0.748	-1.687
C4	0.589	-2.111
C5	1.629	-1.179
C6	1.333	0.187
N7	-0.204	2.038
O8	-1.383	2.378
H9	-2.077	0.031
H10	-1.550	-2.423
H11	0.817	-3.176
H12	2.665	-1.514
H13	2.117	0.943

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3999	2.4017	2.7700	2.4089	1.3944	1.4569	2.2563	2.1526	3.3932	3.8590	3.3985	2.1449
C2	1.3999		1.3918	2.4228	2.8125	2.4398	2.5139	2.7272	1.0871	2.1529	3.4058	3.9009	3.4137
C3	2.4017	1.3918		1.4029	2.4309	2.8003	3.7645	4.1146	2.1725	1.0887	2.1602	3.4173	3.8885
C4	2.7700	2.4228	1.4029		1.3966	2.4153	4.2242	4.9035	3.4207	2.1620	1.0890	2.1600	3.4145
C5	2.4089	2.8125	2.4309	1.3966		1.3974	3.7025	4.6611	3.8992	3.4141	2.1561	1.0884	2.1769
C6	1.3944	2.4398	2.8003	2.4153	1.3974		2.4060	3.4898	3.4141	3.8890	3.4023	2.1598	1.0887
N7	1.4569	2.5139	3.7645	4.2242	3.7025	2.4060		1.2271	2.7455	4.6598	5.3131	4.5654	2.5657
O8	2.2563	2.7272	4.1146	4.9035	4.6611	3.4898	1.2271		2.4479	4.8044	5.9742	5.6152	3.7822
H9	2.1526	1.0871	2.1725	3.4207	3.8992	3.4141	2.7455	2.4479		2.5103	4.3202	4.9877	4.2919
H10	3.3932	2.1529	1.0887	2.1620	3.4141	3.8890	4.6598	4.8044	2.5103		2.4839	4.3121	4.9772
H11	3.8590	3.4058	2.1602	1.0890	2.1561	3.4023	5.3131	5.9742	4.3202	2.4839		2.4859	4.3190
H12	3.3985	3.9009	3.4173	2.1600	1.0884	2.1598	4.5654	5.6152	4.9877	4.3121	2.4859		2.5168
H13	2.1449	3.4137	3.8885	3.4145	2.1769	1.0887	2.5657	3.7822	4.2919	4.9772	4.3190	2.5168

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.704	C1	C2	H9	119.363
C1	C6	C5	119.275	C1	C6	H13	118.978
C1	N7	O8	114.141	C2	C1	C6	121.653
C2	C1	N7	123.271	C2	C3	C4	120.202
C2	C3	H10	119.940	C3	C2	H9	121.933
C3	C4	C5	120.527	C3	C4	H11	119.665
C4	C3	H10	119.858	C4	C5	C6	119.638
C4	C5	H12	120.223	C5	C4	H11	119.808
C5	C6	H13	121.747	C6	C1	N7	115.076
C6	C5	H12	120.138

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: QCISD/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: QCISD/6-31G*

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)