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	hartrees
Energy at 0K	-361.163234
Energy at 298.15K
HF Energy	-361.163234
Nuclear repulsion energy	321.649805

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3119	15.14
2	A'	3134	3114	7.33
3	A'	3125	3106	4.89
4	A'	3119	3100	2.63
5	A'	3110	3091	1.16
6	A'	1597	1587	1.51
7	A'	1588	1579	1.52
8	A'	1512	1503	186.35
9	A'	1434	1425	7.30
10	A'	1419	1411	50.34
11	A'	1380	1372	16.32
12	A'	1270	1262	6.30
13	A'	1153	1146	23.64
14	A'	1139	1132	0.98
15	A'	1085	1078	154.04
16	A'	1058	1051	7.81
17	A'	1006	1000	8.43
18	A'	978	972	0.54
19	A'	806	801	38.74
20	A'	658	654	6.46
21	A'	596	592	0.15
22	A'	430	427	1.14
23	A'	244	243	1.72
24	A"	972	966	0.04
25	A"	955	949	0.01
26	A"	917	912	3.55
27	A"	823	818	0.01
28	A"	745	740	49.38
29	A"	670	665	30.30
30	A"	449	446	2.10
31	A"	400	397	0.00
32	A"	230	229	0.39
33	A"	109	108	0.10

Atom	x (Å)	y (Å)
C1	0.000	0.601
C2	-1.065	-0.325
C3	-0.772	-1.690
C4	0.570	-2.127
C5	1.626	-1.200
C6	1.341	0.172
N7	-0.182	2.039
O8	-1.354	2.417
H9	-2.095	0.055
H10	-1.586	-2.429
H11	0.790	-3.203
H12	2.666	-1.550
H13	2.134	0.933

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4107	2.4177	2.7865	2.4258	1.4076	1.4502	2.2657	2.1649	3.4195	3.8851	3.4256	2.1596
C2	1.4107		1.3965	2.4330	2.8291	2.4565	2.5237	2.7573	1.0981	2.1677	3.4242	3.9270	3.4370
C3	2.4177	1.3965		1.4114	2.4478	2.8172	3.7762	4.1485	2.1898	1.0986	2.1748	3.4416	3.9152
C4	2.7865	2.4330	1.4114		1.4052	2.4254	4.2336	4.9347	3.4441	2.1764	1.0986	2.1745	3.4365
C5	2.4258	2.8291	2.4478	1.4052		1.4016	3.7094	4.6864	3.9266	3.4385	2.1710	1.0979	2.1924
C6	1.4076	2.4565	2.8172	2.4254	1.4016		2.4092	3.5074	3.4379	3.9157	3.4206	2.1735	1.0987
N7	1.4502	2.5237	3.7762	4.2336	3.7094	2.4092		1.2316	2.7565	4.6837	5.3320	4.5822	2.5666
O8	2.2657	2.7573	4.1485	4.9347	4.6864	3.5074	1.2316		2.4757	4.8518	6.0156	5.6482	3.7907
H9	2.1649	1.0981	2.1898	3.4441	3.9266	3.4379	2.7565	2.4757		2.5357	4.3518	5.0246	4.3191
H10	3.4195	2.1677	1.0986	2.1764	3.4385	3.9157	4.6837	4.8518	2.5357		2.4983	4.3418	5.0137
H11	3.8851	3.4242	2.1748	1.0986	2.1710	3.4206	5.3320	6.0156	4.3518	2.4983		2.5010	4.3492
H12	3.4256	3.9270	3.4416	2.1745	1.0979	2.1735	4.5822	5.6482	5.0246	4.3418	2.5010		2.5394
H13	2.1596	3.4370	3.9152	3.4365	2.1924	1.0987	2.5666	3.7907	4.3191	5.0137	4.3492	2.5394

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.917	C1	C2	H9	118.767
C1	C6	C5	119.432	C1	C6	H13	118.494
C1	N7	O8	115.069	C2	C1	C6	121.294
C2	C1	N7	123.794	C2	C3	C4	120.102
C2	C3	H10	120.173	C3	C2	H9	122.315
C3	C4	C5	120.695	C3	C4	H11	119.569
C4	C3	H10	119.726	C4	C5	C6	119.560
C4	C5	H12	120.112	C5	C4	H11	119.737
C5	C6	H13	122.073	C6	C1	N7	114.912
C6	C5	H12	120.329

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: PBEPBE/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	0.625
2	C	0.873
3	C	0.694
4	C	0.558
5	C	0.708
6	C	0.623
7	N	-0.109
8	O	-0.547
9	H	-0.720
10	H	-0.678
11	H	-0.672
12	H	-0.661
13	H	-0.695

	x	y	z	Total
	1.179	-3.833	0.000	4.010
CHELPG
AIM
ESP

	x	y	z
x	14.479	-1.878	0.000
y	-1.878	18.061	0.000
z	0.000	0.000	7.240

<r²>	253.451
(<r²>)^1/2	15.920

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)