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	hartrees
Energy at 0K	-361.403633
Energy at 298.15K
HF Energy	-361.403633
Nuclear repulsion energy	322.958849

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3103	15.79
2	A'	3146	3101	16.38
3	A'	3135	3091	13.52
4	A'	3129	3084	7.94
5	A'	3118	3073	1.42
6	A'	1605	1582	1.95
7	A'	1595	1572	1.94
8	A'	1528	1506	164.86
9	A'	1464	1443	9.43
10	A'	1444	1423	53.85
11	A'	1360	1341	12.78
12	A'	1307	1289	8.30
13	A'	1172	1155	5.08
14	A'	1163	1146	1.04
15	A'	1084	1068	146.66
16	A'	1074	1059	16.62
17	A'	1016	1002	5.53
18	A'	996	982	2.53
19	A'	807	796	45.65
20	A'	672	662	6.62
21	A'	612	603	0.16
22	A'	433	427	1.75
23	A'	253	250	2.08
24	A"	988	974	0.24
25	A"	973	959	0.00
26	A"	937	923	3.38
27	A"	842	830	0.00
28	A"	757	746	49.12
29	A"	677	668	28.82
30	A"	455	449	2.14
31	A"	404	399	0.00
32	A"	231	228	0.15
33	A"	113	112	0.11

Atom	x (Å)	y (Å)
C1	0.000	0.598
C2	-1.058	-0.327
C3	-0.768	-1.687
C4	0.569	-2.121
C5	1.620	-1.196
C6	1.335	0.170
N7	-0.186	2.037
O8	-1.349	2.411
H9	-2.076	0.053
H10	-1.574	-2.418
H11	0.788	-3.187
H12	2.651	-1.542
H13	2.117	0.926

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4048	2.4103	2.7777	2.4172	1.4015	1.4517	2.2600	2.1468	3.4020	3.8659	3.4069	2.1426
C2	1.4048		1.3906	2.4219	2.8154	2.4434	2.5199	2.7532	1.0872	2.1542	3.4041	3.9029	3.4132
C3	2.4103	1.3906		1.4059	2.4381	2.8054	3.7696	4.1388	2.1767	1.0882	2.1615	3.4225	3.8926
C4	2.7777	2.4219	1.4059		1.3999	2.4156	4.2265	4.9212	3.4241	2.1634	1.0882	2.1612	3.4176
C5	2.4172	2.8154	2.4381	1.3999		1.3958	3.7038	4.6720	3.9018	3.4197	2.1576	1.0876	2.1794
C6	1.4015	2.4434	2.8054	2.4156	1.3958		2.4082	3.4963	3.4131	3.8934	3.4013	2.1597	1.0880
N7	1.4517	2.5199	3.7696	4.2265	3.7038	2.4082		1.2217	2.7410	4.6669	5.3145	4.5674	2.5575
O8	2.2600	2.7532	4.1388	4.9212	4.6720	3.4963	1.2217		2.4678	4.8345	5.9920	5.6238	3.7712
H9	2.1468	1.0872	2.1767	3.4241	3.9018	3.4131	2.7410	2.4678		2.5217	4.3246	4.9894	4.2837
H10	3.4020	2.1542	1.0882	2.1634	3.4197	3.8934	4.6669	4.8345	2.5217		2.4839	4.3150	4.9807
H11	3.8659	3.4041	2.1615	1.0882	2.1576	3.4013	5.3145	5.9920	4.3246	2.4839		2.4855	4.3222
H12	3.4069	3.9029	3.4225	2.1612	1.0876	2.1597	4.5674	5.6238	4.9894	4.3150	2.4855		2.5247
H13	2.1426	3.4132	3.8926	3.4176	2.1794	1.0880	2.5575	3.7712	4.2837	4.9807	4.3222	2.5247

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.138	C1	C2	H9	118.409
C1	C6	C5	119.566	C1	C6	H13	118.240
C1	N7	O8	115.159	C2	C1	C6	121.077
C2	C1	N7	123.798	C2	C3	C4	120.004
C2	C3	H10	120.214	C3	C2	H9	122.453
C3	C4	C5	120.668	C3	C4	H11	119.598
C4	C3	H10	119.782	C4	C5	C6	119.546
C4	C5	H12	120.123	C5	C4	H11	119.733
C5	C6	H13	122.194	C6	C1	N7	115.125
C6	C5	H12	120.330

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B97D3/6-311G**

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	-0.015
2	C	0.003
3	C	-0.088
4	C	-0.064
5	C	-0.085
6	C	-0.018
7	N	-0.036
8	O	-0.207
9	H	0.106
10	H	0.102
11	H	0.102
12	H	0.100
13	H	0.100

	x	y	z	Total
	1.158	-3.645	0.000	3.825
CHELPG
AIM
ESP

	x	y	z
x	13.032	-1.777	0.000
y	-1.777	15.933	0.000
z	0.000	0.000	4.730

<r²>	251.403
(<r²>)^1/2	15.856

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: B97D3/6-311G**

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)