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	hartrees
Energy at 0K	-361.648915
Energy at 298.15K
HF Energy	-361.648915
Nuclear repulsion energy	324.117265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	3200	11.19
2	A'	3197	3197	12.12
3	A'	3186	3186	10.99
4	A'	3179	3179	6.77
5	A'	3168	3168	0.89
6	A'	1642	1642	4.28
7	A'	1635	1635	2.01
8	A'	1571	1571	172.47
9	A'	1497	1497	9.04
10	A'	1480	1480	43.39
11	A'	1373	1373	13.51
12	A'	1336	1336	7.88
13	A'	1195	1195	10.98
14	A'	1183	1183	1.00
15	A'	1118	1118	143.90
16	A'	1092	1092	8.30
17	A'	1034	1034	4.33
18	A'	1011	1011	1.48
19	A'	826	826	37.76
20	A'	675	675	8.32
21	A'	614	614	0.06
22	A'	438	438	1.09
23	A'	249	249	2.35
24	A"	1020	1020	0.19
25	A"	1008	1008	0.02
26	A"	969	969	3.82
27	A"	871	871	0.00
28	A"	780	780	57.17
29	A"	695	695	26.09
30	A"	468	468	2.37
31	A"	414	414	0.00
32	A"	243	243	0.15
33	A"	117	117	0.12

Atom	x (Å)	y (Å)
C1	0.000	0.597
C2	-1.053	-0.326
C3	-0.760	-1.682
C4	0.575	-2.110
C5	1.620	-1.185
C6	1.332	0.177
N7	-0.193	2.029
O8	-1.357	2.389
H9	-2.070	0.049
H10	-1.561	-2.413
H11	0.796	-3.172
H12	2.649	-1.527
H13	2.110	0.932

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4002	2.4018	2.7670	2.4086	1.3962	1.4450	2.2481	2.1413	3.3905	3.8520	3.3956	2.1370
C2	1.4002		1.3873	2.4154	2.8085	2.4375	2.5066	2.7318	1.0840	2.1482	3.3944	3.8927	3.4047
C3	2.4018	1.3873		1.4017	2.4314	2.7982	3.7534	4.1143	2.1714	1.0848	2.1546	3.4127	3.8821
C4	2.7670	2.4154	1.4017		1.3957	2.4090	4.2093	4.8962	3.4148	2.1572	1.0850	2.1547	3.4076
C5	2.4086	2.8085	2.4314	1.3957		1.3927	3.6905	4.6519	3.8918	3.4100	2.1510	1.0843	2.1734
C6	1.3962	2.4375	2.7982	2.4090	1.3927		2.3988	3.4816	3.4043	3.8829	3.3917	2.1543	1.0847
N7	1.4450	2.5066	3.7534	4.2093	3.6905	2.3988		1.2181	2.7275	4.6476	5.2941	4.5525	2.5515
O8	2.2481	2.7318	4.1143	4.8962	4.6519	3.4816	1.2181		2.4457	4.8065	5.9634	5.6025	3.7611
H9	2.1413	1.0840	2.1714	3.4148	3.8918	3.4043	2.7275	2.4457		2.5149	4.3124	4.9761	4.2729
H10	3.3905	2.1482	1.0848	2.1572	3.4100	3.8829	4.6476	4.8065	2.5149		2.4763	4.3024	4.9669
H11	3.8520	3.3944	2.1546	1.0850	2.1510	3.3917	5.2941	5.9634	4.3124	2.4763		2.4778	4.3095
H12	3.3956	3.8927	3.4127	2.1547	1.0843	2.1543	4.5525	5.6025	4.9761	4.3024	2.4778		2.5177
H13	2.1370	3.4047	3.8821	3.4076	2.1734	1.0847	2.5515	3.7611	4.2729	4.9669	4.3095	2.5177

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.998	C1	C2	H9	118.521
C1	C6	C5	119.452	C1	C6	H13	118.401
C1	N7	O8	114.896	C2	C1	C6	121.300
C2	C1	N7	123.522	C2	C3	C4	120.000
C2	C3	H10	120.183	C3	C2	H9	122.480
C3	C4	C5	120.725	C3	C4	H11	119.557
C4	C3	H10	119.818	C4	C5	C6	119.525
C4	C5	H12	120.129	C5	C4	H11	119.718
C5	C6	H13	122.147	C6	C1	N7	115.178
C6	C5	H12	120.346

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: TPSSh/6-311G**

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	-0.013
2	C	0.009
3	C	-0.097
4	C	-0.064
5	C	-0.091
6	C	-0.016
7	N	-0.042
8	O	-0.220
9	H	0.115
10	H	0.105
11	H	0.104
12	H	0.103
13	H	0.107

	x	y	z	Total
	1.169	-3.592	0.000	3.778
CHELPG
AIM
ESP

	x	y	z
x	12.770	-1.727	0.000
y	-1.727	15.373	0.000
z	0.000	0.000	4.705

<r²>	249.534
(<r²>)^1/2	15.797

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: TPSSh/6-311G**

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)