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	hartrees
Energy at 0K	-361.402681
Energy at 298.15K
HF Energy	-361.402681
Nuclear repulsion energy	324.753738

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3237	3082	6.80
2	A'	3234	3080	4.65
3	A'	3221	3067	5.02
4	A'	3213	3059	1.17
5	A'	3204	3051	1.65
6	A'	1736	1653	117.77
7	A'	1687	1606	0.25
8	A'	1661	1581	107.32
9	A'	1523	1450	4.61
10	A'	1505	1434	16.73
11	A'	1374	1308	14.59
12	A'	1335	1271	5.79
13	A'	1210	1152	38.44
14	A'	1182	1125	1.84
15	A'	1155	1100	102.23
16	A'	1106	1053	4.13
17	A'	1052	1002	4.39
18	A'	1020	971	0.13
19	A'	845	804	33.28
20	A'	684	652	10.42
21	A'	620	591	0.06
22	A'	452	431	0.63
23	A'	267	254	2.02
24	A"	1030	981	0.02
25	A"	1011	963	0.24
26	A"	964	918	3.47
27	A"	868	827	0.21
28	A"	776	739	74.40
29	A"	690	657	21.59
30	A"	472	449	3.81
31	A"	416	396	0.04
32	A"	256	243	0.14
33	A"	113	108	0.11

Atom	x (Å)	y (Å)
C1	0.000	0.594
C2	-1.056	-0.321
C3	-0.761	-1.678
C4	0.571	-2.108
C5	1.615	-1.186
C6	1.329	0.178
N7	-0.192	2.028
O8	-1.344	2.383
H9	-2.076	0.046
H10	-1.565	-2.407
H11	0.791	-3.171
H12	2.645	-1.527
H13	2.112	0.930

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3971	2.3961	2.7618	2.4036	1.3923	1.4464	2.2374	2.1476	3.3849	3.8474	3.3908	2.1387
C2	1.3971		1.3883	2.4162	2.8074	2.4357	2.5026	2.7192	1.0850	2.1476	3.3958	3.8923	3.4058
C3	2.3961	1.3883		1.3998	2.4271	2.7947	3.7491	4.1023	2.1684	1.0854	2.1537	3.4096	3.8802
C4	2.7618	2.4162	1.3998		1.3935	2.4081	4.2054	4.8821	3.4130	2.1565	1.0857	2.1540	3.4065
C5	2.4036	2.8074	2.4271	1.3935		1.3933	3.6867	4.6361	3.8920	3.4068	2.1500	1.0849	2.1730
C6	1.3923	2.4357	2.7947	2.4081	1.3933		2.3945	3.4649	3.4076	3.8800	3.3919	2.1543	1.0861
N7	1.4464	2.5026	3.7491	4.2054	3.6867	2.3945		1.2059	2.7348	4.6428	5.2909	4.5482	2.5521
O8	2.2374	2.7192	4.1023	4.8821	4.6361	3.4649	1.2059		2.4487	4.7953	5.9502	5.5861	3.7493
H9	2.1476	1.0850	2.1684	3.4130	3.8920	3.4076	2.7348	2.4487		2.5064	4.3095	4.9769	4.2809
H10	3.3849	2.1476	1.0854	2.1565	3.4068	3.8800	4.6428	4.7953	2.5064		2.4761	4.3008	4.9656
H11	3.8474	3.3958	2.1537	1.0857	2.1500	3.3919	5.2909	5.9502	4.3095	2.4761		2.4781	4.3087
H12	3.3908	3.8923	3.4096	2.1540	1.0849	2.1543	4.5482	5.5861	4.9769	4.3008	2.4781		2.5144
H13	2.1387	3.4058	3.8802	3.4065	2.1730	1.0861	2.5521	3.7493	4.2809	4.9656	4.3087	2.5144

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.687	C1	C2	H9	119.290
C1	C6	C5	119.283	C1	C6	H13	118.778
C1	N7	O8	114.740	C2	C1	C6	121.673
C2	C1	N7	123.311	C2	C3	C4	120.138
C2	C3	H10	120.000	C3	C2	H9	122.023
C3	C4	C5	120.660	C3	C4	H11	119.579
C4	C3	H10	119.863	C4	C5	C6	119.560
C4	C5	H12	120.196	C5	C4	H11	119.762
C5	C6	H13	121.940	C6	C1	N7	115.016
C6	C5	H12	120.244

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: M06-2X/6-31+G**

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	-0.520
2	C	0.305
3	C	-0.291
4	C	-0.029
5	C	-0.153
6	C	-0.005
7	N	-0.182
8	O	0.009
9	H	0.189
10	H	0.167
11	H	0.164
12	H	0.167
13	H	0.180

	x	y	z	Total
	1.094	-3.473	0.000	3.641
CHELPG
AIM
ESP

	x	y	z
x	13.201	-1.535	0.000
y	-1.535	15.490	0.000
z	0.000	0.000	6.293

<r²>	249.105
(<r²>)^1/2	15.783

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: M06-2X/6-31+G**

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)