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	hartrees
Energy at 0K	-361.674545
Energy at 298.15K
HF Energy	-361.674545
Nuclear repulsion energy	325.030525

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3202	3098	5.69
2	A'	3197	3093	8.27
3	A'	3187	3083	6.41
4	A'	3180	3077	5.93
5	A'	3169	3066	0.51
6	A'	1644	1590	8.75
7	A'	1631	1578	2.55
8	A'	1574	1523	184.19
9	A'	1502	1453	11.10
10	A'	1484	1436	46.46
11	A'	1355	1311	13.87
12	A'	1342	1298	9.80
13	A'	1198	1159	12.63
14	A'	1183	1145	1.62
15	A'	1127	1090	156.99
16	A'	1097	1061	4.63
17	A'	1037	1004	8.05
18	A'	1020	987	2.60
19	A'	831	804	40.05
20	A'	682	660	10.67
21	A'	625	605	0.19
22	A'	448	434	1.20
23	A'	258	250	1.81
24	A"	1027	993	0.05
25	A"	1009	976	0.01
26	A"	969	937	4.05
27	A"	867	839	0.01
28	A"	783	758	57.26
29	A"	694	671	24.41
30	A"	473	457	2.25
31	A"	419	406	0.00
32	A"	245	237	0.35
33	A"	108	105	0.12

Atom	x (Å)	y (Å)
C1	0.000	0.594
C2	-1.053	-0.323
C3	-0.765	-1.675
C4	0.563	-2.109
C5	1.608	-1.191
C6	1.326	0.168
N7	-0.183	2.021
O8	-1.334	2.402
H9	-2.070	0.044
H10	-1.567	-2.401
H11	0.779	-3.169
H12	2.633	-1.535
H13	2.110	0.913

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3967	2.3950	2.7613	2.4028	1.3925	1.4389	2.2462	2.1420	3.3803	3.8430	3.3860	2.1337
C2	1.3967		1.3830	2.4092	2.7994	2.4293	2.5004	2.7387	1.0806	2.1407	3.3852	3.8805	3.3961
C3	2.3950	1.3830		1.3972	2.4217	2.7874	3.7422	4.1164	2.1582	1.0815	2.1484	3.4007	3.8684
C4	2.7613	2.4092	1.3972		1.3905	2.4015	4.1973	4.8932	3.4011	2.1500	1.0818	2.1477	3.3949
C5	2.4028	2.7994	2.4217	1.3905		1.3885	3.6783	4.6435	3.8796	3.3974	2.1442	1.0811	2.1635
C6	1.3925	2.4293	2.7874	2.4015	1.3885		2.3899	3.4729	3.3980	3.8688	3.3816	2.1469	1.0815
N7	1.4389	2.5004	3.7422	4.1973	3.6783	2.3899		1.2115	2.7333	4.6337	5.2789	4.5364	2.5469
O8	2.2462	2.7387	4.1164	4.8932	4.6435	3.4729	1.2115		2.4703	4.8082	5.9578	5.5884	3.7514
H9	2.1420	1.0806	2.1582	3.4011	3.8796	3.3980	2.7333	2.4703		2.4958	4.2941	4.9607	4.2693
H10	3.3803	2.1407	1.0815	2.1500	3.3974	3.8688	4.6337	4.8082	2.4958		2.4687	4.2881	4.9499
H11	3.8430	3.3852	2.1484	1.0818	2.1442	3.3816	5.2789	5.9578	4.2941	2.4687		2.4709	4.2935
H12	3.3860	3.8805	3.4007	2.1477	1.0811	2.1469	4.5364	5.5884	4.9607	4.2881	2.4709		2.5034
H13	2.1337	3.3961	3.8684	3.3949	2.1635	1.0815	2.5469	3.7514	4.2693	4.9499	4.2935	2.5034

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.997	C1	C2	H9	119.144
C1	C6	C5	119.540	C1	C6	H13	118.647
C1	N7	O8	115.615	C2	C1	C6	121.146
C2	C1	N7	123.712	C2	C3	C4	120.123
C2	C3	H10	120.100	C3	C2	H9	121.859
C3	C4	C5	120.620	C3	C4	H11	119.606
C4	C3	H10	119.778	C4	C5	C6	119.575
C4	C5	H12	120.166	C5	C4	H11	119.774
C5	C6	H13	121.814	C6	C1	N7	115.141
C6	C5	H12	120.259

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	0.973
2	C	-0.542
3	C	-0.294
4	C	-0.426
5	C	-0.360
6	C	-0.808
7	N	-0.332
8	O	-0.421
9	H	0.475
10	H	0.398
11	H	0.461
12	H	0.326
13	H	0.550

	x	y	z	Total
	1.162	-3.715	0.000	3.893
CHELPG
AIM
ESP

	x	y	z
x	13.828	-1.750	0.000
y	-1.750	16.966	0.000
z	0.000	0.000	7.134

<r²>	249.183
(<r²>)^1/2	15.786

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)