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	hartrees
Energy at 0K	-361.506115
Energy at 298.15K
HF Energy	-361.506115
Nuclear repulsion energy	325.723317

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3225	3051	8.12
2	A'	3222	3049	0.28
3	A'	3209	3036	2.31
4	A'	3192	3020	1.17
5	A'	3189	3017	0.67
6	A'	1724	1631	111.64
7	A'	1679	1588	0.18
8	A'	1652	1563	108.33
9	A'	1524	1442	4.12
10	A'	1507	1426	17.59
11	A'	1351	1279	13.85
12	A'	1345	1272	6.03
13	A'	1211	1146	20.39
14	A'	1188	1125	2.34
15	A'	1150	1088	116.37
16	A'	1111	1051	4.81
17	A'	1054	998	4.41
18	A'	1026	971	0.38
19	A'	844	799	37.86
20	A'	691	654	9.87
21	A'	627	594	0.08
22	A'	453	429	0.94
23	A'	271	256	1.98
24	A"	1016	961	0.36
25	A"	1008	954	0.02
26	A"	963	911	2.83
27	A"	872	825	0.15
28	A"	772	730	85.25
29	A"	643	608	10.36
30	A"	468	443	3.01
31	A"	413	391	0.02
32	A"	255	242	0.15
33	A"	111	105	0.11

Atom	x (Å)	y (Å)
C1	0.000	0.590
C2	-1.051	-0.322
C3	-0.758	-1.674
C4	0.569	-2.103
C5	1.610	-1.183
C6	1.323	0.175
N7	-0.194	2.026
O8	-1.338	2.380
H9	-2.069	0.043
H10	-1.559	-2.402
H11	0.789	-3.163
H12	2.637	-1.524
H13	2.104	0.926

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3917	2.3880	2.7523	2.3949	1.3867	1.4489	2.2348	2.1406	3.3741	3.8352	3.3796	2.1307
C2	1.3917		1.3833	2.4070	2.7962	2.4256	2.4998	2.7177	1.0823	2.1409	3.3842	3.8783	3.3929
C3	2.3880	1.3833		1.3947	2.4181	2.7844	3.7431	4.0957	2.1608	1.0825	2.1468	3.3981	3.8671
C4	2.7523	2.4070	1.3947		1.3885	2.3995	4.1987	4.8717	3.4010	2.1496	1.0829	2.1469	3.3955
C5	2.3949	2.7962	2.4181	1.3885		1.3884	3.6813	4.6245	3.8781	3.3953	2.1433	1.0821	2.1665
C6	1.3867	2.4256	2.7844	2.3995	1.3884		2.3932	3.4560	3.3953	3.8668	3.3809	2.1477	1.0833
N7	1.4489	2.4998	3.7431	4.1987	3.6813	2.3932		1.1976	2.7295	4.6337	5.2813	4.5404	2.5477
O8	2.2348	2.7177	4.0957	4.8717	4.6245	3.4560	1.1976		2.4489	4.7872	5.9372	5.5714	3.7366
H9	2.1406	1.0823	2.1608	3.4010	3.8781	3.3953	2.7295	2.4489		2.4976	4.2951	4.9602	4.2660
H10	3.3741	2.1409	1.0825	2.1496	3.3953	3.8668	4.6337	4.7872	2.4976		2.4684	4.2870	4.9495
H11	3.8352	3.3842	2.1468	1.0829	2.1433	3.3809	5.2813	5.9372	4.2951	2.4684		2.4701	4.2956
H12	3.3796	3.8783	3.3981	2.1469	1.0821	2.1477	4.5404	5.5714	4.9602	4.2870	2.4701		2.5073
H13	2.1307	3.3929	3.8671	3.3955	2.1665	1.0833	2.5477	3.7366	4.2660	4.9495	4.2956	2.5073

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.756	C1	C2	H9	119.298
C1	C6	C5	119.310	C1	C6	H13	118.714
C1	N7	O8	114.891	C2	C1	C6	121.622
C2	C1	N7	123.277	C2	C3	C4	120.103
C2	C3	H10	120.022	C3	C2	H9	121.946
C3	C4	C5	120.644	C3	C4	H11	119.582
C4	C3	H10	119.875	C4	C5	C6	119.566
C4	C5	H12	120.177	C5	C4	H11	119.774
C5	C6	H13	121.977	C6	C1	N7	115.102
C6	C5	H12	120.257

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: M06-2X/TZVP

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	-0.233
2	C	-0.070
3	C	-0.142
4	C	-0.134
5	C	-0.134
6	C	-0.109
7	N	0.156
8	O	-0.187
9	H	0.192
10	H	0.163
11	H	0.161
12	H	0.163
13	H	0.174

	x	y	z	Total
	1.077	-3.408	0.000	3.574
CHELPG
AIM
ESP

	x	y	z
x	12.761	-1.508	0.000
y	-1.508	14.900	0.000
z	0.000	0.000	6.009

<r²>	247.931
(<r²>)^1/2	15.746

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: M06-2X/TZVP

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)