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	hartrees
Energy at 0K	-361.281144
Energy at 298.15K
HF Energy	-360.885057
Nuclear repulsion energy	324.115032

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3227	3227	5.51
2	A'	3221	3221	9.12
3	A'	3211	3211	8.81
4	A'	3205	3205	6.59
5	A'	3193	3193	0.48
6	A'	1644	1644	1.32
7	A'	1642	1642	0.66
8	A'	1554	1554	113.77
9	A'	1503	1503	11.22
10	A'	1481	1481	50.42
11	A'	1380	1380	13.77
12	A'	1339	1339	8.17
13	A'	1200	1200	16.66
14	A'	1186	1186	0.96
15	A'	1136	1136	131.47
16	A'	1097	1097	5.84
17	A'	1038	1038	3.92
18	A'	1015	1015	1.31
19	A'	834	834	34.96
20	A'	682	682	8.58
21	A'	623	623	0.08
22	A'	447	447	1.04
23	A'	260	260	2.13
24	A"	990	990	0.10
25	A"	977	977	0.02
26	A"	953	953	3.89
27	A"	865	865	0.00
28	A"	767	767	72.43
29	A"	659	659	12.55
30	A"	467	467	2.47
31	A"	415	415	0.00
32	A"	244	244	0.12
33	A"	111	111	0.08

Atom	x (Å)	y (Å)
C1	0.000	0.597
C2	-1.053	-0.325
C3	-0.758	-1.682
C4	0.575	-2.112
C5	1.620	-1.186
C6	1.330	0.177
N7	-0.193	2.029
O8	-1.358	2.390
H9	-2.070	0.045
H10	-1.560	-2.412
H11	0.797	-3.173
H12	2.648	-1.526
H13	2.109	0.931

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3994	2.4020	2.7690	2.4089	1.3952	1.4447	2.2489	2.1422	3.3887	3.8528	3.3940	2.1352
C2	1.3994		1.3886	2.4171	2.8077	2.4355	2.5060	2.7319	1.0825	2.1472	3.3954	3.8908	3.4019
C3	2.4020	1.3886		1.4012	2.4294	2.7965	3.7538	4.1157	2.1687	1.0835	2.1540	3.4102	3.8792
C4	2.7690	2.4171	1.4012		1.3955	2.4100	4.2110	4.8989	3.4130	2.1560	1.0838	2.1540	3.4069
C5	2.4089	2.8077	2.4294	1.3955		1.3935	3.6906	4.6532	3.8896	3.4074	2.1503	1.0831	2.1725
C6	1.3952	2.4355	2.7965	2.4100	1.3935		2.3977	3.4818	3.4029	3.8799	3.3919	2.1532	1.0835
N7	1.4447	2.5060	3.7538	4.2110	3.6906	2.3977		1.2197	2.7310	4.6459	5.2946	4.5504	2.5503
O8	2.2489	2.7319	4.1157	4.8989	4.6532	3.4818	1.2197		2.4503	4.8054	5.9650	5.6018	3.7614
H9	2.1422	1.0825	2.1687	3.4130	3.8896	3.4029	2.7310	2.4503		2.5090	4.3094	4.9727	4.2717
H10	3.3887	2.1472	1.0835	2.1560	3.4074	3.8799	4.6459	4.8054	2.5090		2.4762	4.3001	4.9627
H11	3.8528	3.3954	2.1540	1.0838	2.1503	3.3919	5.2946	5.9650	4.3094	2.4762		2.4778	4.3079
H12	3.3940	3.8908	3.4102	2.1540	1.0831	2.1532	4.5504	5.6018	4.9727	4.3001	2.4778		2.5149
H13	2.1352	3.4019	3.8792	3.4069	2.1725	1.0835	2.5503	3.7614	4.2717	4.9627	4.3079	2.5149

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.982	C1	C2	H9	118.788
C1	C6	C5	119.497	C1	C6	H13	118.420
C1	N7	O8	114.879	C2	C1	C6	121.270
C2	C1	N7	123.548	C2	C3	C4	120.082
C2	C3	H10	120.078	C3	C2	H9	122.230
C3	C4	C5	120.604	C3	C4	H11	119.634
C4	C3	H10	119.840	C4	C5	C6	119.566
C4	C5	H12	120.170	C5	C4	H11	119.762
C5	C6	H13	122.083	C6	C1	N7	115.182
C6	C5	H12	120.264

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B2PLYP/6-311G**

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	-0.033
2	C	-0.009
3	C	-0.096
4	C	-0.075
5	C	-0.093
6	C	-0.028
7	N	-0.018
8	O	-0.203
9	H	0.118
10	H	0.110
11	H	0.108
12	H	0.108
13	H	0.111

	x	y	z	Total
	1.079	-3.386	0.000	3.554
CHELPG
AIM
ESP

	x	y	z
x	12.566	-1.644	0.000
y	-1.644	14.928	0.000
z	0.000	0.000	4.660

<r²>	249.834
(<r²>)^1/2	15.806

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: B2PLYP/6-311G**

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)