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	hartrees
Energy at 0K	-359.242451
Energy at 298.15K
HF Energy	-359.242451
Nuclear repulsion energy	324.370853

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3434	3092	12.05	216.22	0.11	0.20
2	A'	3428	3086	14.29	53.53	0.11	0.20
3	A'	3415	3075	18.81	40.18	0.54	0.70
4	A'	3405	3066	11.59	89.93	0.74	0.85
5	A'	3392	3054	0.62	36.98	0.75	0.86
6	A'	1794	1615	3.09	47.36	0.73	0.84
7	A'	1787	1609	11.27	29.98	0.26	0.41
8	A'	1737	1564	226.50	218.52	0.36	0.53
9	A'	1647	1483	1.62	8.86	0.34	0.51
10	A'	1610	1449	24.26	6.18	0.40	0.58
11	A'	1478	1331	6.60	1.58	0.42	0.59
12	A'	1392	1253	23.01	1.88	0.69	0.81
13	A'	1320	1188	10.23	17.74	0.35	0.51
14	A'	1284	1156	27.69	25.12	0.23	0.38
15	A'	1278	1151	64.56	52.16	0.33	0.50
16	A'	1189	1071	4.56	0.40	0.31	0.48
17	A'	1122	1011	3.94	1.64	0.14	0.25
18	A'	1092	984	0.37	50.63	0.11	0.21
19	A'	894	805	17.45	11.83	0.41	0.59
20	A'	723	651	22.54	4.63	0.26	0.41
21	A'	682	614	0.09	9.64	0.75	0.85
22	A'	489	440	0.16	3.66	0.37	0.54
23	A'	274	247	3.16	3.61	0.50	0.66
24	A"	1161	1045	0.06	0.36	0.75	0.86
25	A"	1146	1032	0.00	0.03	0.75	0.86
26	A"	1102	992	8.15	0.13	0.75	0.86
27	A"	986	888	0.01	0.07	0.75	0.86
28	A"	884	796	98.22	0.32	0.75	0.86
29	A"	778	700	50.37	0.15	0.75	0.86
30	A"	541	487	7.93	0.28	0.75	0.86
31	A"	467	420	0.04	0.06	0.75	0.86
32	A"	286	257	0.04	4.39	0.75	0.86
33	A"	120	108	0.57	0.05	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.594
C2	-1.053	-0.326
C3	-0.760	-1.684
C4	0.573	-2.115
C5	1.616	-1.190
C6	1.327	0.174
N7	-0.194	2.019
O8	-1.346	2.415
H9	-2.066	0.021
H10	-1.554	-2.404
H11	0.791	-3.165
H12	2.634	-1.524
H13	2.106	0.910

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3985	2.4015	2.7690	2.4071	1.3920	1.4387	2.2646	2.1440	3.3763	3.8412	3.3800	2.1295
C2	1.3985		1.3895	2.4175	2.8056	2.4323	2.4980	2.7567	1.0708	2.1369	3.3852	3.8769	3.3924
C3	2.4015	1.3895		1.4002	2.4265	2.7942	3.7466	4.1409	2.1484	1.0716	2.1439	3.3972	3.8654
C4	2.7690	2.4175	1.4002		1.3945	2.4104	4.2053	4.9198	3.3952	2.1459	1.0721	2.1443	3.3917
C5	2.4071	2.8056	2.4265	1.3945		1.3944	3.6849	4.6660	3.8763	3.3942	2.1403	1.0713	2.1566
C6	1.3920	2.4323	2.7942	2.4104	1.3944		2.3917	3.4884	3.3967	3.8658	3.3818	2.1429	1.0716
N7	1.4387	2.4980	3.7466	4.2053	3.6849	2.3917		1.2181	2.7380	4.6273	5.2772	4.5339	2.5537
O8	2.2646	2.7567	4.1409	4.9198	4.6660	3.4884	1.2181		2.4995	4.8230	5.9752	5.5999	3.7659
H9	2.1440	1.0708	2.1484	3.3952	3.8763	3.3967	2.7380	2.4995		2.4783	4.2795	4.9475	4.2656
H10	3.3763	2.1369	1.0716	2.1459	3.3942	3.8658	4.6273	4.8230	2.4783		2.4653	4.2790	4.9370
H11	3.8412	3.3852	2.1439	1.0721	2.1403	3.3818	5.2772	5.9752	4.2795	2.4653		2.4674	4.2820
H12	3.3800	3.8769	3.3972	2.1443	1.0713	2.1429	4.5339	5.5999	4.9475	4.2790	2.4674		2.4910
H13	2.1295	3.3924	3.8654	3.3917	2.1566	1.0716	2.5537	3.7659	4.2656	4.9370	4.2820	2.4910

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.939	C1	C2	H9	119.930
C1	C6	C5	119.513	C1	C6	H13	119.059
C1	N7	O8	116.701	C2	C1	C6	121.305
C2	C1	N7	123.382	C2	C3	C4	120.129
C2	C3	H10	119.966	C3	C2	H9	121.131
C3	C4	C5	120.510	C3	C4	H11	119.677
C4	C3	H10	119.905	C4	C5	C6	119.605
C4	C5	H12	120.259	C5	C4	H11	119.813
C5	C6	H13	121.428	C6	C1	N7	115.313
C6	C5	H12	120.137

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: HF/SDD

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	0.172
2	C	-0.240
3	C	-0.204
4	C	-0.190
5	C	-0.212
6	C	-0.262
7	N	0.041
8	O	-0.298
9	H	0.266
10	H	0.226
11	H	0.225
12	H	0.227
13	H	0.250

	x	y	z	Total
	1.453	-4.084	0.000	4.335
CHELPG
AIM
ESP

	x	y	z
x	11.817	-1.709	0.000
y	-1.709	13.240	0.000
z	0.000	0.000	4.235

<r²>	251.116
(<r²>)^1/2	15.847

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: HF/SDD

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)