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	hartrees
Energy at 0K	-361.497840
Energy at 298.15K
HF Energy	-361.497840
Nuclear repulsion energy	324.586870

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3238	3103	7.24
2	A'	3234	3099	6.97
3	A'	3224	3090	5.67
4	A'	3217	3083	4.43
5	A'	3207	3073	0.38
6	A'	1687	1617	47.03
7	A'	1664	1595	2.56
8	A'	1623	1555	186.28
9	A'	1499	1436	7.73
10	A'	1486	1424	25.42
11	A'	1401	1343	16.07
12	A'	1322	1267	6.51
13	A'	1203	1153	48.39
14	A'	1178	1129	1.58
15	A'	1144	1096	119.71
16	A'	1097	1051	5.52
17	A'	1044	1000	6.50
18	A'	1014	972	0.41
19	A'	843	808	33.59
20	A'	683	654	9.60
21	A'	618	593	0.09
22	A'	449	430	0.87
23	A'	256	245	1.97
24	A"	1011	969	0.02
25	A"	999	958	0.00
26	A"	959	919	4.35
27	A"	861	825	0.01
28	A"	776	743	58.52
29	A"	693	664	27.58
30	A"	471	451	2.66
31	A"	418	400	0.00
32	A"	248	237	0.27
33	A"	111	107	0.11

Atom	x (Å)	y (Å)
C1	0.000	0.597
C2	-1.057	-0.320
C3	-0.767	-1.676
C4	0.565	-2.110
C5	1.613	-1.190
C6	1.329	0.173
N7	-0.185	2.023
O8	-1.337	2.392
H9	-2.080	0.052
H10	-1.574	-2.408
H11	0.783	-3.177
H12	2.645	-1.536
H13	2.117	0.925

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3994	2.3994	2.7655	2.4071	1.3952	1.4373	2.2383	2.1501	3.3922	3.8550	3.3980	2.1427
C2	1.3994		1.3871	2.4154	2.8076	2.4366	2.4995	2.7268	1.0883	2.1508	3.3985	3.8963	3.4098
C3	2.3994	1.3871		1.4005	2.4284	2.7955	3.7444	4.1085	2.1704	1.0892	2.1575	3.4143	3.8841
C4	2.7655	2.4154	1.4005		1.3941	2.4078	4.2000	4.8875	3.4158	2.1596	1.0895	2.1574	3.4091
C5	2.4071	2.8076	2.4284	1.3941		1.3924	3.6813	4.6403	3.8954	3.4112	2.1536	1.0888	2.1746
C6	1.3952	2.4366	2.7955	2.4078	1.3924		2.3902	3.4689	3.4112	3.8846	3.3950	2.1571	1.0893
N7	1.4373	2.4995	3.7444	4.2000	3.6813	2.3902		1.2098	2.7338	4.6428	5.2893	4.5468	2.5507
O8	2.2383	2.7268	4.1085	4.8875	4.6403	3.4689	1.2098		2.4556	4.8059	5.9596	5.5936	3.7531
H9	2.1501	1.0883	2.1704	3.4158	3.8954	3.4112	2.7338	2.4556		2.5109	4.3155	4.9842	4.2871
H10	3.3922	2.1508	1.0892	2.1596	3.4112	3.8846	4.6428	4.8059	2.5109		2.4795	4.3078	4.9734
H11	3.8550	3.3985	2.1575	1.0895	2.1536	3.3950	5.2893	5.9596	4.3155	2.4795		2.4818	4.3141
H12	3.3980	3.8963	3.4143	2.1574	1.0888	2.1571	4.5468	5.5936	4.9842	4.3078	2.4818		2.5172
H13	2.1427	3.4098	3.8841	3.4091	2.1746	1.0893	2.5507	3.7531	4.2871	4.9734	4.3141	2.5172

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.879	C1	C2	H9	119.072
C1	C6	C5	119.423	C1	C6	H13	118.665
C1	N7	O8	115.196	C2	C1	C6	121.358
C2	C1	N7	123.556	C2	C3	C4	120.107
C2	C3	H10	120.096	C3	C2	H9	122.049
C3	C4	C5	120.679	C3	C4	H11	119.578
C4	C3	H10	119.797	C4	C5	C6	119.554
C4	C5	H12	120.167	C5	C4	H11	119.744
C5	C6	H13	121.911	C6	C1	N7	115.086
C6	C5	H12	120.279

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: mPW1PW91/aug-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	0.614
2	C	0.752
3	C	0.583
4	C	0.471
5	C	0.634
6	C	0.503
7	N	-0.158
8	O	-0.552
9	H	-0.596
10	H	-0.564
11	H	-0.559
12	H	-0.546
13	H	-0.581

	x	y	z	Total
	1.143	-3.650	0.000	3.825
CHELPG
AIM
ESP

	x	y	z
x	13.717	-1.722	0.000
y	-1.722	16.734	0.000
z	0.000	0.000	7.063

<r²>	249.148
(<r²>)^1/2	15.784

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)