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	hartrees
Energy at 0K	-361.287741
Energy at 298.15K
HF Energy	-361.287741
Nuclear repulsion energy	323.937210

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3275	3124	6.25
2	A'	3267	3116	9.44
3	A'	3255	3104	10.04
4	A'	3247	3097	7.35
5	A'	3234	3084	0.66
6	A'	1684	1606	5.36
7	A'	1676	1598	6.52
8	A'	1555	1483	33.32
9	A'	1534	1463	18.96
10	A'	1485	1417	130.33
11	A'	1420	1354	17.34
12	A'	1376	1312	10.53
13	A'	1239	1182	13.43
14	A'	1226	1169	2.14
15	A'	1178	1124	136.85
16	A'	1132	1080	6.59
17	A'	1064	1014	3.00
18	A'	1041	993	1.28
19	A'	846	807	26.33
20	A'	687	656	13.83
21	A'	637	607	0.07
22	A'	461	440	0.15
23	A'	263	251	2.91
24	A"	1065	1015	0.25
25	A"	1042	994	0.09
26	A"	1000	953	5.54
27	A"	899	858	0.00
28	A"	808	770	63.22
29	A"	719	685	33.80
30	A"	493	470	2.30
31	A"	430	410	0.00
32	A"	261	249	0.42
33	A"	128	122	0.22

Atom	x (Å)	y (Å)
C1	0.000	0.596
C2	-1.046	-0.331
C3	-0.745	-1.685
C4	0.590	-2.104
C5	1.629	-1.173
C6	1.333	0.186
N7	-0.201	2.016
O8	-1.390	2.384
H9	-2.064	0.035
H10	-1.542	-2.418
H11	0.817	-3.163
H12	2.657	-1.508
H13	2.106	0.943

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3978	2.3993	2.7635	2.4042	1.3941	1.4346	2.2654	2.1393	3.3851	3.8464	3.3893	2.1344
C2	1.3978		1.3868	2.4125	2.8042	2.4344	2.4947	2.7373	1.0819	2.1448	3.3898	3.8861	3.4001
C3	2.3993	1.3868		1.3994	2.4284	2.7960	3.7408	4.1201	2.1673	1.0824	2.1507	3.4071	3.8776
C4	2.7635	2.4125	1.3994		1.3949	2.4074	4.1954	4.9058	3.4088	2.1546	1.0829	2.1515	3.4034
C5	2.4042	2.8042	2.4284	1.3949		1.3908	3.6767	4.6656	3.8854	3.4059	2.1489	1.0819	2.1691
C6	1.3941	2.4344	2.7960	2.4074	1.3908		2.3879	3.4995	3.4003	3.8783	3.3882	2.1506	1.0823
N7	1.4346	2.4947	3.7408	4.1954	3.6767	2.3879		1.2447	2.7197	4.6322	5.2781	4.5378	2.5446
O8	2.2654	2.7373	4.1201	4.9058	4.6656	3.4995	1.2447		2.4445	4.8047	5.9703	5.6155	3.7817
H9	2.1393	1.0819	2.1673	3.4088	3.8854	3.4003	2.7197	2.4445		2.5078	4.3045	4.9674	4.2682
H10	3.3851	2.1448	1.0824	2.1546	3.4059	3.8783	4.6322	4.8047	2.5078		2.4737	4.2963	4.9600
H11	3.8464	3.3898	2.1507	1.0829	2.1489	3.3882	5.2781	5.9703	4.3045	2.4737		2.4746	4.3033
H12	3.3893	3.8861	3.4071	2.1515	1.0819	2.1506	4.5378	5.6155	4.9674	4.2963	2.4746		2.5124
H13	2.1344	3.4001	3.8776	3.4034	2.1691	1.0823	2.5446	3.7817	4.2682	4.9600	4.3033	2.5124

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.001	C1	C2	H9	118.695
C1	C6	C5	119.381	C1	C6	H13	118.524
C1	N7	O8	115.278	C2	C1	C6	121.371
C2	C1	N7	123.470	C2	C3	C4	119.963
C2	C3	H10	120.092	C3	C2	H9	122.304
C3	C4	C5	120.697	C3	C4	H11	119.544
C4	C3	H10	119.945	C4	C5	C6	119.587
C4	C5	H12	120.075	C5	C4	H11	119.758
C5	C6	H13	122.095	C6	C1	N7	115.159
C6	C5	H12	120.339

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B1B95/6-31G

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	0.044
2	C	-0.062
3	C	-0.178
4	C	-0.130
5	C	-0.173
6	C	-0.090
7	N	-0.033
8	O	-0.297
9	H	0.201
10	H	0.176
11	H	0.174
12	H	0.176
13	H	0.193

	x	y	z	Total
	1.399	-4.075	0.000	4.309
CHELPG
AIM
ESP

	x	y	z
x	11.941	-1.853	0.000
y	-1.853	14.321	0.000
z	0.000	0.000	3.355

<r²>	249.584
(<r²>)^1/2	15.798

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: B1B95/6-31G

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)