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	hartrees
Energy at 0K	-359.555532
Energy at 298.15K
HF Energy	-359.555532
Nuclear repulsion energy	321.643786

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3230	3119	6.91
2	A'	3221	3111	8.69
3	A'	3209	3099	9.70
4	A'	3201	3091	6.93
5	A'	3189	3080	0.46
6	A'	1615	1559	6.30
7	A'	1606	1551	10.22
8	A'	1519	1467	4.75
9	A'	1505	1453	13.34
10	A'	1370	1323	1.55
11	A'	1350	1304	10.72
12	A'	1290	1246	55.83
13	A'	1223	1181	0.43
14	A'	1219	1177	0.30
15	A'	1104	1066	36.19
16	A'	1091	1053	98.01
17	A'	1041	1005	14.54
18	A'	1022	987	1.14
19	A'	793	765	38.82
20	A'	664	641	11.61
21	A'	638	616	0.00
22	A'	441	426	0.73
23	A'	254	245	2.69
24	A"	1063	1027	2.18
25	A"	1041	1005	0.00
26	A"	998	964	6.76
27	A"	895	864	0.01
28	A"	805	778	53.50
29	A"	724	700	50.91
30	A"	487	470	3.81
31	A"	429	414	0.03
32	A"	253	244	0.07
33	A"	135	130	0.04

Atom	x (Å)	y (Å)
C1	0.000	0.606
C2	-1.025	-0.351
C3	-0.699	-1.704
C4	0.651	-2.097
C5	1.673	-1.138
C6	1.345	0.220
N7	-0.253	2.044
O8	-1.511	2.317
H9	-2.045	0.012
H10	-1.482	-2.455
H11	0.903	-3.153
H12	2.712	-1.450
H13	2.107	0.992

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4019	2.4130	2.7802	2.4165	1.3993	1.4604	2.2829	2.1299	3.4007	3.8655	3.4027	2.1416
C2	1.4019		1.3913	2.4202	2.8101	2.4375	2.5163	2.7117	1.0833	2.1531	3.4009	3.8946	3.4070
C3	2.4130	1.3913		1.4065	2.4387	2.8070	3.7743	4.1015	2.1806	1.0849	2.1604	3.4205	3.8909
C4	2.7802	2.4202	1.4065		1.4014	2.4187	4.2387	4.9150	3.4232	2.1629	1.0853	2.1599	3.4146
C5	2.4165	2.8101	2.4387	1.4014		1.3970	3.7196	4.6984	3.8921	3.4187	2.1567	1.0845	2.1736
C6	1.3993	2.4375	2.8070	2.4187	1.3970		2.4251	3.5434	3.3968	3.8919	3.4014	2.1576	1.0844
N7	1.4604	2.5163	3.7743	4.2387	3.7196	2.4251		1.2876	2.7098	4.6639	5.3238	4.5821	2.5835
O8	2.2829	2.7117	4.1015	4.9150	4.6984	3.5434	1.2876		2.3659	4.7717	5.9786	5.6586	3.8529
H9	2.1299	1.0833	2.1806	3.4232	3.8921	3.3968	2.7098	2.3659		2.5303	4.3253	4.9766	4.2661
H10	3.4007	2.1531	1.0849	2.1629	3.4187	3.8919	4.6639	4.7717	2.5303		2.4851	4.3125	4.9758
H11	3.8655	3.4009	2.1604	1.0853	2.1567	3.4014	5.3238	5.9786	4.3253	2.4851		2.4842	4.3157
H12	3.4027	3.8946	3.4205	2.1599	1.0845	2.1576	4.5821	5.6586	4.9766	4.3125	2.4842		2.5154
H13	2.1416	3.4070	3.8909	3.4146	2.1736	1.0844	2.5835	3.8529	4.2661	4.9758	4.3157	2.5154

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.512	C1	C2	H9	117.399
C1	C6	C5	119.583	C1	C6	H13	118.604
C1	N7	O8	112.196	C2	C1	C6	120.956
C2	C1	N7	123.060	C2	C3	C4	119.766
C2	C3	H10	120.303	C3	C2	H9	123.088
C3	C4	C5	120.574	C3	C4	H11	119.672
C4	C3	H10	119.931	C4	C5	C6	119.609
C4	C5	H12	120.117	C5	C4	H11	119.754
C5	C6	H13	121.812	C6	C1	N7	115.984
C6	C5	H12	120.274

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: TPSSh/3-21G*

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	0.153
2	C	-0.171
3	C	-0.217
4	C	-0.191
5	C	-0.216
6	C	-0.165
7	N	-0.101
8	O	-0.262
9	H	0.244
10	H	0.228
11	H	0.228
12	H	0.228
13	H	0.242

	x	y	z	Total
	1.372	-3.541	0.000	3.798
CHELPG
AIM
ESP

	x	y	z
x	11.784	-1.866	0.000
y	-1.866	13.828	0.000
z	0.000	0.000	2.759

<r²>	251.694
(<r²>)^1/2	15.865

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: TPSSh/3-21G*

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)