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	hartrees
Energy at 0K	-361.217741
Energy at 298.15K
HF Energy	-361.217741
Nuclear repulsion energy	320.535790

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3183	3183	18.50
2	A'	3180	3180	16.63
3	A'	3168	3168	16.00
4	A'	3159	3159	11.80
5	A'	3146	3146	1.56
6	A'	1612	1612	12.76
7	A'	1601	1601	4.46
8	A'	1501	1501	5.85
9	A'	1485	1485	13.48
10	A'	1387	1387	7.62
11	A'	1357	1357	57.17
12	A'	1330	1330	82.24
13	A'	1204	1204	1.42
14	A'	1201	1201	0.79
15	A'	1110	1110	165.55
16	A'	1096	1096	5.24
17	A'	1031	1031	6.28
18	A'	1013	1013	3.49
19	A'	809	809	32.61
20	A'	673	673	11.74
21	A'	629	629	0.22
22	A'	444	444	0.44
23	A'	250	250	2.66
24	A"	1011	1011	0.25
25	A"	990	990	0.09
26	A"	953	953	4.27
27	A"	859	859	0.00
28	A"	774	774	55.62
29	A"	689	689	30.92
30	A"	469	469	1.60
31	A"	413	413	0.00
32	A"	244	244	0.49
33	A"	124	124	0.23

Atom	x (Å)	y (Å)
C1	0.000	0.600
C2	-1.056	-0.337
C3	-0.755	-1.701
C4	0.592	-2.127
C5	1.641	-1.189
C6	1.345	0.181
N7	-0.193	2.039
O8	-1.405	2.418
H9	-2.079	0.033
H10	-1.556	-2.439
H11	0.820	-3.192
H12	2.676	-1.527
H13	2.125	0.941

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4119	2.4220	2.7908	2.4277	1.4092	1.4518	2.2971	2.1555	3.4144	3.8801	3.4182	2.1519
C2	1.4119		1.3972	2.4335	2.8287	2.4570	2.5280	2.7765	1.0878	2.1609	3.4166	3.9171	3.4281
C3	2.4220	1.3972		1.4127	2.4503	2.8206	3.7823	4.1699	2.1817	1.0890	2.1688	3.4351	3.9084
C4	2.7908	2.4335	1.4127		1.4076	2.4282	4.2395	4.9641	3.4351	2.1704	1.0893	2.1684	3.4299
C5	2.4277	2.8287	2.4503	1.4076		1.4015	3.7125	4.7206	3.9159	3.4329	2.1653	1.0884	2.1842
C6	1.4092	2.4570	2.8206	2.4282	1.4015		2.4121	3.5448	3.4281	3.9095	3.4142	2.1650	1.0885
N7	1.4518	2.5280	3.7823	4.2395	3.7125	2.4121		1.2697	2.7543	4.6811	5.3285	4.5766	2.5644
O8	2.2971	2.7765	4.1699	4.9641	4.7206	3.5448	1.2697		2.4788	4.8592	6.0350	5.6754	3.8258
H9	2.1555	1.0878	2.1817	3.4351	3.9159	3.4281	2.7543	2.4788		2.5264	4.3365	5.0043	4.3012
H10	3.4144	2.1609	1.0890	2.1704	3.4329	3.9095	4.6811	4.8592	2.5264		2.4923	4.3288	4.9974
H11	3.8801	3.4166	2.1688	1.0893	2.1653	3.4142	5.3285	6.0350	4.3365	2.4923		2.4934	4.3346
H12	3.4182	3.9171	3.4351	2.1684	1.0884	2.1650	4.5766	5.6754	5.0043	4.3288	2.4934		2.5290
H13	2.1519	3.4281	3.9084	3.4299	2.1842	1.0885	2.5644	3.8258	4.3012	4.9974	4.3346	2.5290

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.128	C1	C2	H9	118.576
C1	C6	C5	119.472	C1	C6	H13	118.419
C1	N7	O8	114.977	C2	C1	C6	121.129
C2	C1	N7	123.948	C2	C3	C4	119.997
C2	C3	H10	120.206	C3	C2	H9	122.297
C3	C4	C5	120.644	C3	C4	H11	119.624
C4	C3	H10	119.797	C4	C5	C6	119.631
C4	C5	H12	120.087	C5	C4	H11	119.732
C5	C6	H13	122.109	C6	C1	N7	114.923
C6	C5	H12	120.282

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B97D3/6-31G

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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Number	Element	Mulliken
1	C	0.088
2	C	-0.056
3	C	-0.148
4	C	-0.107
5	C	-0.145
6	C	-0.080
7	N	-0.057
8	O	-0.289
9	H	0.173
10	H	0.152
11	H	0.151
12	H	0.152
13	H	0.166

	x	y	z	Total
	1.441	-4.270	0.000	4.507
CHELPG
AIM
ESP

	x	y	z
x	12.385	-2.039	0.000
y	-2.039	15.409	0.000
z	0.000	0.000	3.400

<r²>	254.380
(<r²>)^1/2	15.949

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: B97D3/6-31G

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)