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	hartrees
Energy at 0K	-361.445464
Energy at 298.15K
HF Energy	-361.445464
Nuclear repulsion energy	321.729380

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3126	3109	9.64
2	A'	3123	3106	14.28
3	A'	3113	3096	10.98
4	A'	3106	3089	7.72
5	A'	3095	3078	1.08
6	A'	1573	1564	0.79
7	A'	1566	1557	0.40
8	A'	1495	1486	114.85
9	A'	1447	1439	9.18
10	A'	1421	1413	68.42
11	A'	1335	1328	11.01
12	A'	1291	1284	7.29
13	A'	1161	1154	4.11
14	A'	1155	1149	0.35
15	A'	1071	1065	119.97
16	A'	1060	1054	34.67
17	A'	1004	998	4.44
18	A'	985	979	1.93
19	A'	796	792	39.97
20	A'	661	657	5.59
21	A'	603	600	0.14
22	A'	428	425	1.33
23	A'	247	245	1.98
24	A"	975	969	0.86
25	A"	947	941	0.08
26	A"	929	924	2.25
27	A"	850	845	0.00
28	A"	766	762	35.51
29	A"	680	676	14.92
30	A"	463	460	0.46
31	A"	405	402	0.00
32	A"	236	235	0.54
33	A"	118	117	0.08

Atom	x (Å)	y (Å)
C1	0.000	0.600
C2	-1.057	-0.332
C3	-0.760	-1.695
C4	0.583	-2.124
C5	1.633	-1.191
C6	1.341	0.178
N7	-0.197	2.044
O8	-1.378	2.405
H9	-2.079	0.048
H10	-1.565	-2.432
H11	0.808	-3.192
H12	2.670	-1.533
H13	2.124	0.939

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4094	2.4178	2.7862	2.4245	1.4060	1.4568	2.2707	2.1514	3.4129	3.8780	3.4174	2.1507
C2	1.4094		1.3949	2.4295	2.8243	2.4516	2.5267	2.7557	1.0907	2.1612	3.4149	3.9154	3.4252
C3	2.4178	1.3949		1.4104	2.4458	2.8146	3.7809	4.1462	2.1859	1.0918	2.1683	3.4334	3.9054
C4	2.7862	2.4295	1.4104		1.4044	2.4235	4.2403	4.9356	3.4363	2.1703	1.0918	2.1682	3.4281
C5	2.4245	2.8243	2.4458	1.4044		1.4002	3.7169	4.6907	3.9141	3.4307	2.1648	1.0912	2.1855
C6	1.4060	2.4516	2.8146	2.4235	1.4002		2.4178	3.5148	3.4228	3.9063	3.4124	2.1664	1.0915
N7	1.4568	2.5267	3.7809	4.2403	3.7169	2.4178		1.2355	2.7437	4.6809	5.3319	4.5838	2.5705
O8	2.2707	2.7557	4.1462	4.9356	4.6907	3.5148	1.2355		2.4590	4.8412	6.0093	5.6475	3.7969
H9	2.1514	1.0907	2.1859	3.4363	3.9141	3.4228	2.7437	2.4590		2.5334	4.3403	5.0053	4.2966
H10	3.4129	2.1612	1.0918	2.1703	3.4307	3.9063	4.6809	4.8412	2.5334		2.4916	4.3289	4.9971
H11	3.8780	3.4149	2.1683	1.0918	2.1648	3.4124	5.3319	6.0093	4.3403	2.4916		2.4938	4.3355
H12	3.4174	3.9154	3.4334	2.1682	1.0912	2.1664	4.5838	5.6475	5.0053	4.3289	2.4938		2.5312
H13	2.1507	3.4252	3.9054	3.4281	2.1855	1.0915	2.5705	3.7969	4.2966	4.9971	4.3355	2.5312

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.123	C1	C2	H9	118.199
C1	C6	C5	119.534	C1	C6	H13	118.355
C1	N7	O8	114.753	C2	C1	C6	121.105
C2	C1	N7	123.655	C2	C3	C4	120.007
C2	C3	H10	120.219	C3	C2	H9	122.678
C3	C4	C5	120.667	C3	C4	H11	119.584
C4	C3	H10	119.775	C4	C5	C6	119.565
C4	C5	H12	120.121	C5	C4	H11	119.749
C5	C6	H13	122.112	C6	C1	N7	115.240
C6	C5	H12	120.313

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: BLYP/6-31G(2df,p)

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	0.330
2	C	-0.146
3	C	-0.070
4	C	-0.075
5	C	-0.075
6	C	-0.113
7	N	-0.104
8	O	-0.204
9	H	0.099
10	H	0.088
11	H	0.089
12	H	0.088
13	H	0.094

	x	y	z	Total
	1.139	-3.504	0.000	3.684
CHELPG
AIM
ESP

	x	y	z
x	12.763	-1.827	0.000
y	-1.827	15.879	0.000
z	0.000	0.000	4.624

<r²>	252.585
(<r²>)^1/2	15.893

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)