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	hartrees
Energy at 0K	-361.678755
Energy at 298.15K
HF Energy	-361.678755
Nuclear repulsion energy	324.735557

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3192	3192	9.93
2	A'	3189	3189	10.08
3	A'	3178	3178	7.93
4	A'	3171	3171	6.19
5	A'	3159	3159	0.62
6	A'	1635	1635	4.63
7	A'	1627	1627	1.84
8	A'	1563	1563	175.21
9	A'	1495	1495	10.44
10	A'	1478	1478	53.73
11	A'	1366	1366	14.26
12	A'	1334	1334	8.42
13	A'	1193	1193	8.80
14	A'	1181	1181	1.22
15	A'	1111	1111	159.77
16	A'	1090	1090	12.27
17	A'	1030	1030	2.53
18	A'	986	986	0.05
19	A'	820	820	37.77
20	A'	671	671	8.38
21	A'	610	610	0.10
22	A'	439	439	1.20
23	A'	247	247	1.94
24	A"	1019	1019	0.00
25	A"	1007	1007	0.02
26	A"	963	963	3.62
27	A"	866	866	0.01
28	A"	772	772	66.95
29	A"	669	669	14.10
30	A"	462	462	2.07
31	A"	412	412	0.00
32	A"	242	242	0.34
33	A"	112	112	0.10

Atom	x (Å)	y (Å)
C1	0.000	0.594
C2	-1.054	-0.323
C3	-0.762	-1.677
C4	0.568	-2.108
C5	1.613	-1.187
C6	1.329	0.174
N7	-0.187	2.022
O8	-1.345	2.393
H9	-2.072	0.047
H10	-1.564	-2.406
H11	0.787	-3.169
H12	2.640	-1.531
H13	2.111	0.923

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3978	2.3956	2.7610	2.4032	1.3939	1.4399	2.2455	2.1427	3.3833	3.8446	3.3891	2.1365
C2	1.3978		1.3844	2.4118	2.8038	2.4344	2.5008	2.7315	1.0827	2.1439	3.3893	3.8868	3.4020
C3	2.3956	1.3844		1.3989	2.4256	2.7923	3.7433	4.1108	2.1647	1.0835	2.1511	3.4058	3.8751
C4	2.7610	2.4118	1.3989		1.3925	2.4045	4.1981	4.8900	3.4079	2.1531	1.0836	2.1505	3.4008
C5	2.4032	2.8038	2.4256	1.3925		1.3899	3.6794	4.6436	3.8861	3.4028	2.1473	1.0830	2.1681
C6	1.3939	2.4344	2.7923	2.4045	1.3899		2.3904	3.4746	3.4029	3.8757	3.3861	2.1503	1.0835
N7	1.4399	2.5008	3.7433	4.1981	3.6794	2.3904		1.2158	2.7301	4.6372	5.2815	4.5402	2.5470
O8	2.2455	2.7315	4.1108	4.8900	4.6436	3.4746	1.2158		2.4556	4.8036	5.9561	5.5921	3.7552
H9	2.1427	1.0827	2.1647	3.4079	3.8861	3.4029	2.7301	2.4556		2.5051	4.3029	4.9690	4.2735
H10	3.3833	2.1439	1.0835	2.1531	3.4028	3.8757	4.6372	4.8036	2.5051		2.4714	4.2941	4.9586
H11	3.8446	3.3893	2.1511	1.0836	2.1473	3.3861	5.2815	5.9561	4.3029	2.4714		2.4736	4.3011
H12	3.3891	3.8868	3.4058	2.1505	1.0830	2.1503	4.5402	5.5921	4.9690	4.2941	2.4736		2.5103
H13	2.1365	3.4020	3.8751	3.4008	2.1681	1.0835	2.5470	3.7552	4.2735	4.9586	4.3011	2.5103

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.864	C1	C2	H9	118.949
C1	C6	C5	119.376	C1	C6	H13	118.643
C1	N7	O8	115.198	C2	C1	C6	121.394
C2	C1	N7	123.584	C2	C3	C4	120.110
C2	C3	H10	120.129	C3	C2	H9	122.187
C3	C4	C5	120.676	C3	C4	H11	119.566
C4	C3	H10	119.761	C4	C5	C6	119.581
C4	C5	H12	120.112	C5	C4	H11	119.758
C5	C6	H13	121.981	C6	C1	N7	115.022
C6	C5	H12	120.307

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: TPSSh/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	0.643
2	C	-0.053
3	C	0.155
4	C	-0.149
5	C	0.099
6	C	-0.317
7	N	-0.511
8	O	-0.260
9	H	0.099
10	H	0.069
11	H	0.067
12	H	0.070
13	H	0.088

	x	y	z	Total
	1.161	-3.710	0.000	3.888
CHELPG
AIM
ESP

	x	y	z
x	13.781	-1.775	0.000
y	-1.775	16.963	0.000
z	0.000	0.000	7.021

<r²>	248.997
(<r²>)^1/2	15.780

All results from a given calculation for C6H5NO (nitrosobenzene)

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

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)