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	hartrees
Energy at 0K	-361.183961
Energy at 298.15K
HF Energy	-361.183961
Nuclear repulsion energy	324.662855

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3237	3114	7.89
2	A'	3234	3111	5.66
3	A'	3224	3101	5.54
4	A'	3217	3095	4.40
5	A'	3206	3084	0.44
6	A'	1704	1640	58.84
7	A'	1675	1611	2.61
8	A'	1639	1576	144.98
9	A'	1505	1447	5.23
10	A'	1492	1435	21.97
11	A'	1413	1359	13.39
12	A'	1319	1268	5.99
13	A'	1201	1155	54.85
14	A'	1172	1128	1.01
15	A'	1141	1098	87.06
16	A'	1091	1050	8.44
17	A'	1044	1005	6.36
18	A'	1019	980	0.50
19	A'	845	813	30.62
20	A'	686	660	8.52
21	A'	619	596	0.05
22	A'	449	432	0.71
23	A'	258	248	2.38
24	A"	1029	990	0.20
25	A"	1015	976	0.01
26	A"	977	939	3.35
27	A"	876	843	0.00
28	A"	788	758	41.01
29	A"	704	677	24.69
30	A"	479	461	2.18
31	A"	421	405	0.00
32	A"	250	240	0.11
33	A"	119	114	0.12

Atom	x (Å)	y (Å)
C1	0.000	0.599
C2	-1.052	-0.322
C3	-0.760	-1.678
C4	0.573	-2.108
C5	1.618	-1.184
C6	1.329	0.178
N7	-0.196	2.025
O8	-1.349	2.380
H9	-2.074	0.059
H10	-1.568	-2.413
H11	0.795	-3.177
H12	2.653	-1.528
H13	2.113	0.938

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3984	2.4014	2.7673	2.4080	1.3944	1.4392	2.2338	2.1432	3.3961	3.8594	3.4009	2.1395
C2	1.3984		1.3871	2.4139	2.8050	2.4327	2.4987	2.7182	1.0913	2.1535	3.4000	3.8963	3.4060
C3	2.4014	1.3871		1.4004	2.4287	2.7948	3.7465	4.1006	2.1786	1.0918	2.1598	3.4170	3.8859
C4	2.7673	2.4139	1.4004		1.3947	2.4076	4.2040	4.8818	3.4209	2.1623	1.0921	2.1601	3.4134
C5	2.4080	2.8050	2.4287	1.3947		1.3923	3.6863	4.6373	3.8955	3.4144	2.1561	1.0913	2.1796
C6	1.3944	2.4327	2.7948	2.4076	1.3923		2.3954	3.4673	3.4052	3.8866	3.3973	2.1594	1.0919
N7	1.4392	2.4987	3.7465	4.2040	3.6863	2.3954		1.2069	2.7189	4.6455	5.2959	4.5543	2.5513
O8	2.2338	2.7182	4.1006	4.8818	4.6373	3.4673	1.2069		2.4307	4.7975	5.9561	5.5938	3.7499
H9	2.1432	1.0913	2.1786	3.4209	3.8955	3.4052	2.7189	2.4307		2.5236	4.3250	4.9868	4.2778
H10	3.3961	2.1535	1.0918	2.1623	3.4144	3.8866	4.6455	4.7975	2.5236		2.4834	4.3132	4.9777
H11	3.8594	3.4000	2.1598	1.0921	2.1561	3.3973	5.2959	5.9561	4.3250	2.4834		2.4849	4.3214
H12	3.4009	3.8963	3.4170	2.1601	1.0913	2.1594	4.5543	5.5938	4.9868	4.3132	2.4849		2.5249
H13	2.1395	3.4060	3.8859	3.4134	2.1796	1.0919	2.5513	3.7499	4.2778	4.9777	4.3214	2.5249

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.109	C1	C2	H9	118.296
C1	C6	C5	119.560	C1	C6	H13	118.244
C1	N7	O8	114.887	C2	C1	C6	121.165
C2	C1	N7	123.420	C2	C3	C4	119.985
C2	C3	H10	120.156	C3	C2	H9	122.595
C3	C4	C5	120.666	C3	C4	H11	119.598
C4	C3	H10	119.859	C4	C5	C6	119.515
C4	C5	H12	120.175	C5	C4	H11	119.736
C5	C6	H13	122.195	C6	C1	N7	115.415
C6	C5	H12	120.310

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: HSEh1PBE/cc-pVDZ

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	-0.036
2	C	0.065
3	C	0.010
4	C	0.016
5	C	0.010
6	C	0.059
7	N	-0.028
8	O	-0.177
9	H	0.017
10	H	0.017
11	H	0.017
12	H	0.016
13	H	0.013

	x	y	z	Total
	1.093	-3.303	0.000	3.479
CHELPG
AIM
ESP

	x	y	z
x	12.536	-1.604	0.000
y	-1.604	14.812	0.000
z	0.000	0.000	4.188

<r²>	248.570
(<r²>)^1/2	15.766

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)