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	hartrees
Energy at 0K	-361.356734
Energy at 298.15K
HF Energy	-361.356734
Nuclear repulsion energy	321.552602

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3281	3281	16.81
2	A'	3273	3273	16.02
3	A'	3261	3261	7.29
4	A'	3254	3254	7.34
5	A'	3241	3241	0.90
6	A'	1682	1682	6.49
7	A'	1671	1671	4.99
8	A'	1546	1546	80.70
9	A'	1520	1520	32.37
10	A'	1494	1494	90.56
11	A'	1394	1394	18.33
12	A'	1371	1371	8.36
13	A'	1237	1237	10.41
14	A'	1222	1222	2.69
15	A'	1183	1183	144.89
16	A'	1126	1126	7.95
17	A'	1056	1056	4.33
18	A'	1028	1028	0.91
19	A'	837	837	26.97
20	A'	681	681	15.83
21	A'	635	635	0.11
22	A'	456	456	0.25
23	A'	262	262	2.30
24	A"	1067	1067	0.17
25	A"	1052	1052	0.07
26	A"	1006	1006	8.52
27	A"	906	906	0.04
28	A"	811	811	86.88
29	A"	719	719	47.04
30	A"	493	493	5.59
31	A"	426	426	0.04
32	A"	254	254	0.17
33	A"	115	115	0.16

Atom	x (Å)	y (Å)
C1	0.000	0.597
C2	-1.058	-0.332
C3	-0.756	-1.697
C4	0.586	-2.124
C5	1.634	-1.189
C6	1.340	0.180
N7	-0.192	2.036
O8	-1.387	2.415
H9	-2.082	0.025
H10	-1.555	-2.430
H11	0.811	-3.185
H12	2.664	-1.526
H13	2.122	0.933

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4080	2.4150	2.7833	2.4207	1.4034	1.4516	2.2867	2.1590	3.4027	3.8683	3.4066	2.1480
C2	1.4080		1.3972	2.4312	2.8244	2.4519	2.5215	2.7672	1.0848	2.1554	3.4102	3.9083	3.4216
C3	2.4150	1.3972		1.4083	2.4427	2.8135	3.7749	4.1599	2.1730	1.0843	2.1611	3.4240	3.8978
C4	2.7833	2.4312	1.4083		1.4039	2.4245	4.2319	4.9493	3.4256	2.1626	1.0849	2.1621	3.4206
C5	2.4207	2.8244	2.4427	1.4039		1.4008	3.7061	4.7028	3.9088	3.4212	2.1589	1.0840	2.1773
C6	1.4034	2.4519	2.8135	2.4245	1.4008		2.4063	3.5258	3.4255	3.8978	3.4070	2.1599	1.0847
N7	1.4516	2.5215	3.7749	4.2319	3.7061	2.4063		1.2537	2.7597	4.6689	5.3166	4.5657	2.5632
O8	2.2867	2.7672	4.1599	4.9493	4.7028	3.5258	1.2537		2.4892	4.8477	6.0162	5.6519	3.8089
H9	2.1590	1.0848	2.1730	3.4256	3.9088	3.4255	2.7597	2.4892		2.5105	4.3211	4.9928	4.3003
H10	3.4027	2.1554	1.0843	2.1626	3.4212	3.8978	4.6689	4.8477	2.5105		2.4833	4.3143	4.9821
H11	3.8683	3.4102	2.1611	1.0849	2.1589	3.4070	5.3166	6.0162	4.3211	2.4833		2.4873	4.3215
H12	3.4066	3.9083	3.4240	2.1621	1.0840	2.1599	4.5657	5.6519	4.9928	4.3143	2.4873		2.5180
H13	2.1480	3.4216	3.8978	3.4206	2.1773	1.0847	2.5632	3.8089	4.3003	4.9821	4.3215	2.5180

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.838	C1	C2	H9	119.459
C1	C6	C5	119.367	C1	C6	H13	118.821
C1	N7	O8	115.205	C2	C1	C6	121.418
C2	C1	N7	123.711	C2	C3	C4	120.135
C2	C3	H10	120.064	C3	C2	H9	121.703
C3	C4	C5	120.602	C3	C4	H11	119.616
C4	C3	H10	119.801	C4	C5	C6	119.640
C4	C5	H12	120.154	C5	C4	H11	119.782
C5	C6	H13	121.811	C6	C1	N7	114.871
C6	C5	H12	120.206

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: wB97X-D/LANL2DZ

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	0.151
2	C	-0.271
3	C	-0.199
4	C	-0.210
5	C	-0.206
6	C	-0.287
7	N	0.012
8	O	-0.231
9	H	0.272
10	H	0.236
11	H	0.236
12	H	0.237
13	H	0.260

	x	y	z	Total
	1.369	-4.177	0.000	4.395
CHELPG
AIM
ESP

	x	y	z
x	12.060	-1.888	0.000
y	-1.888	14.381	0.000
z	0.000	0.000	4.223

<r²>	253.255
(<r²>)^1/2	15.914

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: wB97X-D/LANL2DZ

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)