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	hartrees
Energy at 0K	-62.608022
Energy at 298.15K
HF Energy	-62.608022
Nuclear repulsion energy	160.875580

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3256	3256	30.57
2	A'	3249	3249	27.26
3	A'	3235	3235	18.41
4	A'	3222	3222	9.13
5	A'	3206	3206	0.93
6	A'	1682	1682	7.23
7	A'	1674	1674	8.55
8	A'	1539	1539	64.60
9	A'	1514	1514	36.76
10	A'	1487	1487	95.88
11	A'	1407	1407	23.96
12	A'	1356	1356	6.28
13	A'	1222	1222	22.96
14	A'	1204	1204	2.53
15	A'	1174	1174	135.66
16	A'	1115	1115	8.31
17	A'	1048	1048	3.34
18	A'	1005	1005	0.10
19	A'	827	827	25.19
20	A'	664	664	16.38
21	A'	614	614	0.03
22	A'	447	447	0.14
23	A'	256	256	2.41
24	A"	1066	1066	0.00
25	A"	1057	1057	0.00
26	A"	1013	1013	6.75
27	A"	915	915	0.00
28	A"	816	816	103.81
29	A"	703	703	33.99
30	A"	489	489	4.43
31	A"	421	421	0.03
32	A"	243	243	0.29
33	A"	106	106	0.17

Atom	x (Å)	y (Å)
C1	0.000	0.605
C2	-1.072	-0.333
C3	-0.766	-1.713
C4	0.592	-2.144
C5	1.652	-1.200
C6	1.357	0.186
N7	-0.193	2.053
O8	-1.402	2.432
H9	-2.101	0.024
H10	-1.570	-2.449
H11	0.818	-3.211
H12	2.688	-1.539
H13	2.142	0.941

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4244	2.4414	2.8124	2.4472	1.4203	1.4604	2.3024	2.1798	3.4338	3.9029	3.4384	2.1684
C2	1.4244		1.4135	2.4592	2.8586	2.4833	2.5427	2.7845	1.0891	2.1734	3.4428	3.9483	3.4572
C3	2.4414	1.4135		1.4244	2.4720	2.8478	3.8092	4.1934	2.1905	1.0899	2.1798	3.4582	3.9368
C4	2.8124	2.4592	1.4244		1.4201	2.4522	4.2698	4.9914	3.4568	2.1832	1.0905	2.1818	3.4525
C5	2.4472	2.8586	2.4720	1.4201		1.4166	3.7395	4.7451	3.9475	3.4559	2.1775	1.0897	2.1957
C6	1.4203	2.4833	2.8478	2.4522	1.4166		2.4265	3.5573	3.4614	3.9377	3.4392	2.1784	1.0895
N7	1.4604	2.5427	3.8092	4.2698	3.7395	2.4265		1.2669	2.7854	4.7074	5.3600	4.6042	2.5865
O8	2.3024	2.7845	4.1934	4.9914	4.7451	3.5573	1.2669		2.5077	4.8833	6.0636	5.7001	3.8449
H9	2.1798	1.0891	2.1905	3.4568	3.9475	3.4614	2.7854	2.5077		2.5285	4.3567	5.0372	4.3410
H10	3.4338	2.1734	1.0899	2.1832	3.4559	3.9377	4.7074	4.8833	2.5285		2.5065	4.3541	5.0267
H11	3.9029	3.4428	2.1798	1.0905	2.1775	3.4392	5.3600	6.0636	4.3567	2.5065		2.5089	4.3578
H12	3.4384	3.9483	3.4582	2.1818	1.0897	2.1784	4.6042	5.7001	5.0372	4.3541	2.5089		2.5387
H13	2.1684	3.4572	3.9368	3.4525	2.1957	1.0895	2.5865	3.8449	4.3410	5.0267	4.3578	2.5387

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.702	C1	C2	H9	119.678
C1	C6	C5	119.227	C1	C6	H13	118.949
C1	N7	O8	114.991	C2	C1	C6	121.610
C2	C1	N7	123.621	C2	C3	C4	120.122
C2	C3	H10	119.944	C3	C2	H9	121.619
C3	C4	C5	120.694	C3	C4	H11	119.575
C4	C3	H10	119.933	C4	C5	C6	119.644
C4	C5	H12	120.190	C5	C4	H11	119.731
C5	C6	H13	121.824	C6	C1	N7	114.769
C6	C5	H12	120.166

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: wB97X-D/CEP-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	-0.389
2	C	-0.112
3	C	-0.274
4	C	-0.228
5	C	-0.290
6	C	-0.119
7	N	0.164
8	O	-0.171
9	H	0.305
10	H	0.273
11	H	0.267
12	H	0.275
13	H	0.297

	x	y	z	Total
	1.422	-4.268	0.000	4.499
CHELPG
AIM
ESP

	x	y	z
x	12.616	-1.963	0.000
y	-1.963	14.896	0.000
z	0.000	0.000	4.306

<r²>	200.898
(<r²>)^1/2	14.174

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: wB97X-D/CEP-31G

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)