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	hartrees
Energy at 0K	-361.431573
Energy at 298.15K
HF Energy	-361.431573
Nuclear repulsion energy	320.995932

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3134	3110	9.14
2	A'	3130	3106	16.33
3	A'	3121	3097	13.19
4	A'	3113	3089	9.28
5	A'	3103	3079	1.20
6	A'	1588	1575	1.90
7	A'	1580	1567	0.10
8	A'	1498	1487	95.67
9	A'	1458	1447	9.07
10	A'	1427	1416	87.31
11	A'	1348	1337	12.33
12	A'	1299	1289	8.47
13	A'	1164	1155	3.91
14	A'	1159	1150	0.44
15	A'	1076	1068	128.10
16	A'	1065	1057	29.23
17	A'	1007	999	4.50
18	A'	986	979	2.38
19	A'	799	793	38.10
20	A'	661	655	6.89
21	A'	607	602	0.16
22	A'	429	426	1.15
23	A'	247	245	2.24
24	A"	977	969	0.19
25	A"	957	950	0.04
26	A"	927	920	2.54
27	A"	842	835	0.00
28	A"	755	749	39.38
29	A"	672	667	13.57
30	A"	457	454	0.50
31	A"	406	403	0.00
32	A"	237	236	0.47
33	A"	120	119	0.17

Atom	x (Å)	y (Å)
C1	0.000	0.602
C2	-1.060	-0.332
C3	-0.762	-1.698
C4	0.584	-2.128
C5	1.636	-1.194
C6	1.344	0.178
N7	-0.193	2.047
O8	-1.383	2.410
H9	-2.083	0.048
H10	-1.568	-2.436
H11	0.809	-3.198
H12	2.674	-1.537
H13	2.129	0.939

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4128	2.4230	2.7923	2.4298	1.4097	1.4576	2.2760	2.1560	3.4193	3.8854	3.4241	2.1556
C2	1.4128		1.3977	2.4348	2.8306	2.4577	2.5318	2.7610	1.0920	2.1648	3.4212	3.9230	3.4328
C3	2.4230	1.3977		1.4133	2.4509	2.8209	3.7876	4.1543	2.1893	1.0931	2.1722	3.4396	3.9128
C4	2.7923	2.4348	1.4133		1.4074	2.4287	4.2470	4.9461	3.4425	2.1739	1.0931	2.1718	3.4342
C5	2.4298	2.8306	2.4509	1.4074		1.4029	3.7217	4.7015	3.9217	3.4368	2.1684	1.0925	2.1887
C6	1.4097	2.4577	2.8209	2.4287	1.4029		2.4202	3.5240	3.4304	3.9139	3.4185	2.1699	1.0927
N7	1.4576	2.5318	3.7876	4.2470	3.7217	2.4202		1.2436	2.7511	4.6893	5.3399	4.5896	2.5735
O8	2.2760	2.7610	4.1543	4.9461	4.7015	3.5240	1.2436		2.4638	4.8498	6.0210	5.6598	3.8078
H9	2.1560	1.0920	2.1893	3.4425	3.9217	3.4304	2.7511	2.4638		2.5371	4.3475	5.0142	4.3058
H10	3.4193	2.1648	1.0931	2.1739	3.4368	3.9139	4.6893	4.8498	2.5371		2.4958	4.3360	5.0059
H11	3.8854	3.4212	2.1722	1.0931	2.1684	3.4185	5.3399	6.0210	4.3475	2.4958		2.4975	4.3423
H12	3.4241	3.9230	3.4396	2.1718	1.0925	2.1699	4.5896	5.6598	5.0142	4.3360	2.4975		2.5347
H13	2.1556	3.4328	3.9128	3.4342	2.1887	1.0927	2.5735	3.8078	4.3058	5.0059	4.3423	2.5347

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.109	C1	C2	H9	118.241
C1	C6	C5	119.516	C1	C6	H13	118.400
C1	N7	O8	114.598	C2	C1	C6	121.096
C2	C1	N7	123.775	C2	C3	C4	120.028
C2	C3	H10	120.215	C3	C2	H9	122.650
C3	C4	C5	120.666	C3	C4	H11	119.601
C4	C3	H10	119.758	C4	C5	C6	119.586
C4	C5	H12	120.102	C5	C4	H11	119.733
C5	C6	H13	122.084	C6	C1	N7	115.129
C6	C5	H12	120.313

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: BLYP/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	0.202
2	C	-0.040
3	C	-0.070
4	C	-0.040
5	C	-0.067
6	C	-0.043
7	N	-0.069
8	O	-0.270
9	H	0.088
10	H	0.076
11	H	0.075
12	H	0.075
13	H	0.083

	x	y	z	Total
	1.206	-3.621	0.000	3.816
CHELPG
AIM
ESP

	x	y	z
x	12.594	-1.877	0.000
y	-1.877	15.625	0.000
z	0.000	0.000	3.830

<r²>	253.546
(<r²>)^1/2	15.923

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: BLYP/6-31G**

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)