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	hartrees
Energy at 0K	-361.371242
Energy at 298.15K
HF Energy	-360.918760
Nuclear repulsion energy	324.917130

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3222	3222	5.88
2	A'	3217	3217	6.55
3	A'	3207	3207	5.00
4	A'	3200	3200	5.43
5	A'	3187	3187	0.27
6	A'	1635	1635	1.51
7	A'	1632	1632	0.62
8	A'	1544	1544	111.71
9	A'	1498	1498	13.86
10	A'	1475	1475	75.69
11	A'	1378	1378	15.67
12	A'	1339	1339	9.62
13	A'	1199	1199	11.61
14	A'	1186	1186	1.25
15	A'	1127	1127	161.71
16	A'	1096	1096	6.91
17	A'	1034	1034	1.92
18	A'	974	974	0.48
19	A'	823	823	34.32
20	A'	676	676	8.84
21	A'	617	617	0.12
22	A'	447	447	1.18
23	A'	258	258	1.76
24	A"	1019	1019	0.01
25	A"	1008	1008	0.01
26	A"	962	962	4.01
27	A"	867	867	0.01
28	A"	774	774	69.39
29	A"	671	671	13.71
30	A"	470	470	2.54
31	A"	418	418	0.00
32	A"	247	247	0.31
33	A"	108	108	0.08

Atom	x (Å)	y (Å)
C1	0.000	0.594
C2	-1.054	-0.323
C3	-0.760	-1.676
C4	0.569	-2.107
C5	1.612	-1.186
C6	1.328	0.174
N7	-0.186	2.020
O8	-1.346	2.392
H9	-2.070	0.043
H10	-1.561	-2.403
H11	0.788	-3.166
H12	2.637	-1.527
H13	2.108	0.922

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3964	2.3937	2.7607	2.4015	1.3923	1.4382	2.2459	2.1423	3.3785	3.8419	3.3846	2.1338
C2	1.3964		1.3847	2.4124	2.8021	2.4325	2.4979	2.7300	1.0802	2.1409	3.3879	3.8827	3.3982
C3	2.3937	1.3847		1.3978	2.4222	2.7896	3.7401	4.1095	2.1609	1.0811	2.1489	3.4008	3.8701
C4	2.7607	2.4124	1.3978		1.3915	2.4045	4.1961	4.8900	3.4044	2.1501	1.0812	2.1479	3.3981
C5	2.4015	2.8021	2.4222	1.3915		1.3899	3.6761	4.6424	3.8819	3.3977	2.1449	1.0806	2.1659
C6	1.3923	2.4325	2.7896	2.4045	1.3899		2.3871	3.4735	3.4003	3.8706	3.3841	2.1474	1.0812
N7	1.4382	2.4979	3.7401	4.1961	3.6761	2.3871		1.2177	2.7310	4.6311	5.2770	4.5340	2.5439
O8	2.2459	2.7300	4.1095	4.8900	4.6424	3.4735	1.2177		2.4581	4.7991	5.9536	5.5881	3.7541
H9	2.1423	1.0802	2.1609	3.4044	3.8819	3.4003	2.7310	2.4581		2.4978	4.2972	4.9625	4.2701
H10	3.3785	2.1409	1.0811	2.1501	3.3977	3.8706	4.6311	4.7991	2.4978		2.4693	4.2881	4.9512
H11	3.8419	3.3879	2.1489	1.0812	2.1449	3.3841	5.2770	5.9536	4.2972	2.4693		2.4713	4.2965
H12	3.3846	3.8827	3.4008	2.1479	1.0806	2.1474	4.5340	5.5881	4.9625	4.2881	2.4713		2.5059
H13	2.1338	3.3982	3.8701	3.3981	2.1659	1.0812	2.5439	3.7541	4.2701	4.9512	4.2965	2.5059

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.783	C1	C2	H9	119.218
C1	C6	C5	119.350	C1	C6	H13	118.700
C1	N7	O8	115.224	C2	C1	C6	121.443
C2	C1	N7	123.570	C2	C3	C4	120.223
C2	C3	H10	120.007	C3	C2	H9	121.999
C3	C4	C5	120.549	C3	C4	H11	119.645
C4	C3	H10	119.769	C4	C5	C6	119.653
C4	C5	H12	120.130	C5	C4	H11	119.807
C5	C6	H13	121.950	C6	C1	N7	114.987
C6	C5	H12	120.217

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B2PLYP/6-311+G(3df,2p)

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	0.644
2	C	-0.098
3	C	0.042
4	C	-0.246
5	C	0.014
6	C	-0.385
7	N	-0.422
8	O	-0.294
9	H	0.169
10	H	0.139
11	H	0.138
12	H	0.140
13	H	0.161

	x	y	z	Total
	1.106	-3.597	0.000	3.763
CHELPG
AIM
ESP

	x	y	z
x	13.659	-1.732	0.000
y	-1.732	16.679	0.000
z	0.000	0.000	7.080

<r²>	249.080
(<r²>)^1/2	15.782

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: B2PLYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)