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	hartrees
Energy at 0K	-361.398747
Energy at 298.15K
HF Energy	-361.398747
Nuclear repulsion energy	324.393732

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	3094	5.72
2	A'	3228	3089	11.48
3	A'	3218	3079	10.73
4	A'	3211	3072	7.36
5	A'	3200	3061	0.65
6	A'	1682	1609	21.26
7	A'	1664	1592	3.30
8	A'	1619	1549	174.00
9	A'	1517	1451	7.71
10	A'	1502	1437	27.04
11	A'	1400	1339	13.76
12	A'	1340	1282	6.30
13	A'	1208	1156	23.61
14	A'	1193	1142	0.77
15	A'	1146	1096	132.84
16	A'	1105	1057	5.95
17	A'	1046	1001	3.79
18	A'	1018	974	0.69
19	A'	841	805	30.19
20	A'	683	653	9.30
21	A'	621	594	0.06
22	A'	448	429	0.67
23	A'	255	244	2.45
24	A"	1014	970	0.23
25	A"	994	951	0.04
26	A"	961	919	4.07
27	A"	868	831	0.00
28	A"	778	744	55.12
29	A"	694	664	20.51
30	A"	472	452	1.29
31	A"	418	400	0.00
32	A"	248	238	0.27
33	A"	118	113	0.16

Atom	x (Å)	y (Å)
C1	0.000	0.599
C2	-1.053	-0.323
C3	-0.761	-1.679
C4	0.572	-2.109
C5	1.618	-1.185
C6	1.331	0.177
N7	-0.191	2.024
O8	-1.354	2.385
H9	-2.072	0.051
H10	-1.565	-2.410
H11	0.793	-3.173
H12	2.649	-1.528
H13	2.114	0.930

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3999	2.4019	2.7677	2.4087	1.3963	1.4378	2.2408	2.1437	3.3921	3.8548	3.3972	2.1398
C2	1.3999		1.3869	2.4145	2.8066	2.4357	2.5010	2.7247	1.0859	2.1490	3.3957	3.8930	3.4061
C3	2.4019	1.3869		1.4007	2.4294	2.7962	3.7470	4.1069	2.1709	1.0869	2.1559	3.4131	3.8823
C4	2.7677	2.4145	1.4007		1.3950	2.4080	4.2029	4.8890	3.4145	2.1583	1.0871	2.1563	3.4075
C5	2.4087	2.8066	2.4294	1.3950		1.3919	3.6841	4.6451	3.8919	3.4103	2.1521	1.0864	2.1727
C6	1.3963	2.4357	2.7962	2.4080	1.3919		2.3934	3.4761	3.4056	3.8830	3.3927	2.1547	1.0867
N7	1.4378	2.5010	3.7470	4.2029	3.6841	2.3934		1.2178	2.7269	4.6428	5.2898	4.5476	2.5512
O8	2.2408	2.7247	4.1069	4.8890	4.6451	3.4761	1.2178		2.4421	4.7999	5.9583	5.5974	3.7606
H9	2.1437	1.0859	2.1709	3.4145	3.8919	3.4056	2.7269	2.4421		2.5131	4.3135	4.9783	4.2778
H10	3.3921	2.1490	1.0869	2.1583	3.4103	3.8830	4.6428	4.7999	2.5131		2.4783	4.3051	4.9691
H11	3.8548	3.3957	2.1559	1.0871	2.1521	3.3927	5.2898	5.9583	4.3135	2.4783		2.4799	4.3105
H12	3.3972	3.8930	3.4131	2.1563	1.0864	2.1547	4.5476	5.5974	4.9783	4.3051	2.4799		2.5154
H13	2.1398	3.4061	3.8823	3.4075	2.1727	1.0867	2.5512	3.7606	4.2778	4.9691	4.3105	2.5154

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.054	C1	C2	H9	118.631
C1	C6	C5	119.515	C1	C6	H13	118.502
C1	N7	O8	114.831	C2	C1	C6	121.171
C2	C1	N7	123.603	C2	C3	C4	120.029
C2	C3	H10	120.136	C3	C2	H9	122.316
C3	C4	C5	120.684	C3	C4	H11	119.595
C4	C3	H10	119.835	C4	C5	C6	119.548
C4	C5	H12	120.170	C5	C4	H11	119.722
C5	C6	H13	121.983	C6	C1	N7	115.226
C6	C5	H12	120.282

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B3PW91/6-31G*

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	0.191
2	C	-0.143
3	C	-0.177
4	C	-0.142
5	C	-0.175
6	C	-0.150
7	N	-0.048
8	O	-0.284
9	H	0.198
10	H	0.180
11	H	0.179
12	H	0.180
13	H	0.192

	x	y	z	Total
	1.173	-3.571	0.000	3.759
CHELPG
AIM
ESP

	x	y	z
x	12.081	-1.712	0.000
y	-1.712	14.702	0.000
z	0.000	0.000	3.780

<r²>	248.549
(<r²>)^1/2	15.765

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)