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	hartrees
Energy at 0K	-361.506082
Energy at 298.15K
HF Energy	-361.506082
Nuclear repulsion energy	326.361550

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3240	3101	4.84
2	A'	3232	3093	8.00
3	A'	3222	3083	6.80
4	A'	3216	3077	4.06
5	A'	3205	3067	0.40
6	A'	1688	1615	50.69
7	A'	1667	1596	1.24
8	A'	1625	1555	174.55
9	A'	1518	1453	6.41
10	A'	1499	1435	25.19
11	A'	1384	1325	13.78
12	A'	1346	1288	8.48
13	A'	1212	1160	12.71
14	A'	1190	1139	3.19
15	A'	1143	1094	146.38
16	A'	1114	1066	8.64
17	A'	1052	1007	4.00
18	A'	1023	979	0.75
19	A'	839	803	40.46
20	A'	685	656	9.34
21	A'	620	593	0.08
22	A'	450	431	1.21
23	A'	266	255	1.94
24	A"	1003	960	0.05
25	A"	994	951	0.00
26	A"	961	919	3.50
27	A"	872	834	0.00
28	A"	771	738	77.39
29	A"	640	612	10.81
30	A"	464	444	1.97
31	A"	414	396	0.00
32	A"	246	235	0.27
33	A"	109	104	0.09

Atom	x (Å)	y (Å)
C1	0.000	0.590
C2	-1.049	-0.321
C3	-0.760	-1.669
C4	0.563	-2.099
C5	1.603	-1.184
C6	1.320	0.171
N7	-0.186	2.016
O8	-1.330	2.384
H9	-2.065	0.049
H10	-1.562	-2.395
H11	0.780	-3.158
H12	2.628	-1.527
H13	2.101	0.919

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3898	2.3840	2.7472	2.3912	1.3855	1.4378	2.2332	2.1347	3.3690	3.8286	3.3749	2.1267
C2	1.3898		1.3787	2.3999	2.7894	2.4203	2.4914	2.7195	1.0807	2.1362	3.3755	3.8700	3.3857
C3	2.3840	1.3787		1.3914	2.4131	2.7777	3.7296	4.0929	2.1569	1.0811	2.1421	3.3913	3.8584
C4	2.7472	2.3999	1.3914		1.3854	2.3925	4.1822	4.8660	3.3935	2.1453	1.0814	2.1425	3.3870
C5	2.3912	2.7894	2.4131	1.3854		1.3838	3.6660	4.6189	3.8696	3.3889	2.1393	1.0806	2.1609
C6	1.3855	2.4203	2.7777	2.3925	1.3838		2.3819	3.4532	3.3875	3.8587	3.3726	2.1431	1.0813
N7	1.4378	2.4914	3.7296	4.1822	3.6660	2.3819		1.2021	2.7204	4.6204	5.2634	4.5246	2.5365
O8	2.2332	2.7195	4.0929	4.8660	4.6189	3.4532	1.2021		2.4481	4.7844	5.9301	5.5646	3.7311
H9	2.1347	1.0807	2.1569	3.3935	3.8696	3.3875	2.7204	2.4481		2.4948	4.2865	4.9502	4.2559
H10	3.3690	2.1362	1.0811	2.1453	3.3889	3.8587	4.6204	4.7844	2.4948		2.4626	4.2785	4.9395
H11	3.8286	3.3755	2.1421	1.0814	2.1393	3.3726	5.2634	5.9301	4.2865	2.4626		2.4648	4.2859
H12	3.3749	3.8700	3.3913	2.1425	1.0806	2.1431	4.5246	5.5646	4.9502	4.2785	2.4648		2.5023
H13	2.1267	3.3857	3.8584	3.3870	2.1609	1.0813	2.5365	3.7311	4.2559	4.9395	4.2859	2.5023

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.879	C1	C2	H9	119.026
C1	C6	C5	119.417	C1	C6	H13	118.600
C1	N7	O8	115.252	C2	C1	C6	121.406
C2	C1	N7	123.544	C2	C3	C4	120.073
C2	C3	H10	120.073	C3	C2	H9	122.095
C3	C4	C5	120.691	C3	C4	H11	119.534
C4	C3	H10	119.854	C4	C5	C6	119.535
C4	C5	H12	120.132	C5	C4	H11	119.774
C5	C6	H13	121.984	C6	C1	N7	115.050
C6	C5	H12	120.333

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B1B95/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	-0.151
2	C	-0.107
3	C	-0.097
4	C	-0.111
5	C	-0.086
6	C	-0.136
7	N	0.176
8	O	-0.173
9	H	0.154
10	H	0.133
11	H	0.133
12	H	0.132
13	H	0.134

	x	y	z	Total
	1.123	-3.588	0.000	3.760
CHELPG
AIM
ESP

	x	y	z
x	12.861	-1.666	0.000
y	-1.666	15.391	0.000
z	0.000	0.000	5.906

<r²>	246.836
(<r²>)^1/2	15.711

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: B1B95/TZVP

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)