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	hartrees
Energy at 0K	-359.107988
Energy at 298.15K
HF Energy	-359.107988
Nuclear repulsion energy	320.303624

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	3128	12.83
2	A'	3153	3124	4.44
3	A'	3143	3114	3.75
4	A'	3136	3108	4.23
5	A'	3125	3097	0.58
6	A'	1577	1563	7.81
7	A'	1570	1556	8.30
8	A'	1474	1460	5.41
9	A'	1465	1451	15.07
10	A'	1347	1334	5.59
11	A'	1326	1314	6.04
12	A'	1252	1240	45.26
13	A'	1193	1183	0.34
14	A'	1186	1175	0.84
15	A'	1077	1068	25.83
16	A'	1058	1049	114.60
17	A'	1017	1007	18.21
18	A'	1004	994	0.75
19	A'	776	769	43.47
20	A'	655	649	8.60
21	A'	626	620	0.04
22	A'	432	429	1.09
23	A'	251	249	2.58
24	A"	1025	1016	2.32
25	A"	998	989	0.01
26	A"	957	948	5.89
27	A"	860	852	0.02
28	A"	778	771	42.42
29	A"	703	697	54.18
30	A"	472	468	3.48
31	A"	417	413	0.07
32	A"	244	242	0.06
33	A"	134	133	0.01

Atom	x (Å)	y (Å)
C1	0.000	0.609
C2	-1.025	-0.355
C3	-0.697	-1.711
C4	0.659	-2.103
C5	1.683	-1.138
C6	1.351	0.224
N7	-0.260	2.053
O8	-1.529	2.317
H9	-2.051	0.019
H10	-1.483	-2.470
H11	0.916	-3.165
H12	2.730	-1.450
H13	2.114	1.005

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4068	2.4220	2.7904	2.4255	1.4049	1.4675	2.2926	2.1340	3.4173	3.8833	3.4189	2.1512
C2	1.4068		1.3952	2.4276	2.8192	2.4457	2.5262	2.7187	1.0918	2.1643	3.4155	3.9113	3.4213
C3	2.4220	1.3952		1.4122	2.4484	2.8176	3.7890	4.1127	2.1965	1.0927	2.1718	3.4369	3.9092
C4	2.7904	2.4276	1.4122		1.4067	2.4271	4.2561	4.9318	3.4421	2.1739	1.0929	2.1708	3.4316
C5	2.4255	2.8192	2.4484	1.4067		1.4015	3.7359	4.7173	3.9092	3.4351	2.1676	1.0921	2.1860
C6	1.4049	2.4457	2.8176	2.4271	1.4015		2.4377	3.5605	3.4083	3.9102	3.4167	2.1683	1.0923
N7	1.4675	2.5262	3.7890	4.2561	3.7359	2.4377		1.2960	2.7099	4.6853	5.3489	4.6053	2.5954
O8	2.2926	2.7187	4.1127	4.9318	4.7173	3.5605	1.2960		2.3564	4.7871	6.0024	5.6856	3.8723
H9	2.1340	1.0918	2.1965	3.4421	3.9092	3.4083	2.7099	2.3564		2.5529	4.3520	5.0012	4.2804
H10	3.4173	2.1643	1.0927	2.1739	3.4351	3.9102	4.6853	4.7871	2.5529		2.4977	4.3346	5.0019
H11	3.8833	3.4155	2.1718	1.0929	2.1676	3.4167	5.3489	6.0024	4.3520	2.4977		2.4965	4.3391
H12	3.4189	3.9113	3.4369	2.1708	1.0921	2.1683	4.6053	5.6856	5.0012	4.3346	2.4965		2.5310
H13	2.1512	3.4213	3.9092	3.4316	2.1860	1.0923	2.5954	3.8723	4.2804	5.0019	4.3391	2.5310

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.631	C1	C2	H9	116.762
C1	C6	C5	119.601	C1	C6	H13	118.421
C1	N7	O8	111.966	C2	C1	C6	120.879
C2	C1	N7	123.009	C2	C3	C4	119.701
C2	C3	H10	120.417	C3	C2	H9	123.607
C3	C4	C5	120.583	C3	C4	H11	119.678
C4	C3	H10	119.881	C4	C5	C6	119.606
C4	C5	H12	120.093	C5	C4	H11	119.739
C5	C6	H13	121.979	C6	C1	N7	116.113
C6	C5	H12	120.301

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: PBEPBEultrafine/3-21G

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	0.151
2	C	-0.161
3	C	-0.203
4	C	-0.179
5	C	-0.202
6	C	-0.154
7	N	-0.103
8	O	-0.242
9	H	0.224
10	H	0.214
11	H	0.215
12	H	0.214
13	H	0.225

	x	y	z	Total
	1.358	-3.481	0.000	3.737
CHELPG
AIM
ESP

	x	y	z
x	11.967	-1.930	0.000
y	-1.930	14.212	0.000
z	0.000	0.000	2.817

<r²>	253.370
(<r²>)^1/2	15.918

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)