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	hartrees
Energy at 0K	-361.581845
Energy at 298.15K
HF Energy	-361.581845
Nuclear repulsion energy	323.310608

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3219	3098	10.29
2	A'	3215	3095	12.82
3	A'	3205	3085	10.95
4	A'	3198	3078	5.62
5	A'	3187	3068	1.03
6	A'	1644	1582	2.28
7	A'	1636	1574	2.06
8	A'	1566	1508	187.30
9	A'	1499	1443	12.99
10	A'	1483	1427	57.84
11	A'	1386	1334	15.60
12	A'	1336	1286	8.07
13	A'	1200	1155	15.69
14	A'	1186	1142	1.24
15	A'	1128	1086	160.67
16	A'	1096	1055	5.65
17	A'	1034	996	4.89
18	A'	1009	971	1.55
19	A'	828	797	34.23
20	A'	671	646	10.13
21	A'	611	588	0.09
22	A'	441	424	0.85
23	A'	247	238	2.06
24	A"	1011	973	0.01
25	A"	997	959	0.03
26	A"	956	920	3.75
27	A"	861	828	0.02
28	A"	769	741	73.57
29	A"	680	654	20.32
30	A"	462	445	2.45
31	A"	413	397	0.00
32	A"	244	235	0.29
33	A"	115	110	0.12

Atom	x (Å)	y (Å)
C1	0.000	0.599
C2	-1.060	-0.323
C3	-0.767	-1.683
C4	0.570	-2.116
C5	1.621	-1.192
C6	1.335	0.175
N7	-0.183	2.028
O8	-1.352	2.401
H9	-2.080	0.048
H10	-1.571	-2.414
H11	0.788	-3.180
H12	2.650	-1.537
H13	2.120	0.925

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4050	2.4074	2.7743	2.4153	1.4012	1.4404	2.2533	2.1513	3.3973	3.8605	3.4034	2.1453
C2	1.4050		1.3910	2.4233	2.8180	2.4468	2.5090	2.7400	1.0852	2.1518	3.4029	3.9035	3.4168
C3	2.4074	1.3910		1.4056	2.4378	2.8058	3.7563	4.1259	2.1728	1.0860	2.1591	3.4202	3.8912
C4	2.7743	2.4233	1.4056		1.3993	2.4156	4.2118	4.9095	3.4216	2.1612	1.0862	2.1591	3.4140
C5	2.4153	2.8180	2.4378	1.3993		1.3963	3.6905	4.6636	3.9028	3.4171	2.1554	1.0855	2.1755
C6	1.4012	2.4468	2.8058	2.4156	1.3963		2.3956	3.4901	3.4175	3.8917	3.3994	2.1581	1.0860
N7	1.4404	2.5090	3.7563	4.2118	3.6905	2.3956		1.2274	2.7411	4.6528	5.2977	4.5532	2.5537
O8	2.2533	2.7400	4.1259	4.9095	4.6636	3.4901	1.2274		2.4625	4.8197	5.9779	5.6148	3.7733
H9	2.1513	1.0852	2.1728	3.4216	3.9028	3.4175	2.7411	2.4625		2.5142	4.3187	4.9882	4.2906
H10	3.3973	2.1518	1.0860	2.1612	3.4171	3.8917	4.6528	4.8197	2.5142		2.4805	4.3106	4.9772
H11	3.8605	3.4029	2.1591	1.0862	2.1554	3.3994	5.2977	5.9779	4.3187	2.4805		2.4831	4.3163
H12	3.4034	3.9035	3.4202	2.1591	1.0855	2.1581	4.5532	5.6148	4.9882	4.3106	2.4831		2.5185
H13	2.1453	3.4168	3.8912	3.4140	2.1755	1.0860	2.5537	3.7733	4.2906	4.9772	4.3163	2.5185

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.858	C1	C2	H9	118.955
C1	C6	C5	119.401	C1	C6	H13	118.665
C1	N7	O8	115.029	C2	C1	C6	121.368
C2	C1	N7	123.708	C2	C3	C4	120.110
C2	C3	H10	120.120	C3	C2	H9	122.187
C3	C4	C5	120.708	C3	C4	H11	119.553
C4	C3	H10	119.770	C4	C5	C6	119.553
C4	C5	H12	120.137	C5	C4	H11	119.738
C5	C6	H13	121.933	C6	C1	N7	114.924
C6	C5	H12	120.310

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: TPSSh/6-31+G**

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	-0.691
2	C	0.509
3	C	-0.370
4	C	-0.019
5	C	-0.234
6	C	0.146
7	N	-0.209
8	O	0.026
9	H	0.180
10	H	0.163
11	H	0.161
12	H	0.163
13	H	0.175

	x	y	z	Total
	1.233	-3.915	0.000	4.105
CHELPG
AIM
ESP

	x	y	z
x	13.570	-1.868	0.000
y	-1.868	16.689	0.000
z	0.000	0.000	6.389

<r²>	250.902
(<r²>)^1/2	15.840

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: TPSSh/6-31+G**

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)