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	hartrees
Energy at 0K	-361.529081
Energy at 298.15K
HF Energy	-361.529081
Nuclear repulsion energy	326.079688

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3226	3226	7.97
2	A'	3222	3222	4.94
3	A'	3212	3212	5.33
4	A'	3206	3206	5.83
5	A'	3191	3191	0.31
6	A'	1698	1698	74.99
7	A'	1669	1669	2.20
8	A'	1634	1634	141.36
9	A'	1516	1516	8.34
10	A'	1502	1502	18.95
11	A'	1353	1353	15.98
12	A'	1343	1343	5.76
13	A'	1206	1206	20.08
14	A'	1190	1190	3.63
15	A'	1145	1145	134.55
16	A'	1101	1101	9.49
17	A'	1044	1044	5.24
18	A'	999	999	0.05
19	A'	838	838	34.65
20	A'	686	686	9.36
21	A'	626	626	0.09
22	A'	453	453	1.23
23	A'	257	257	1.93
24	A"	1035	1035	0.00
25	A"	1020	1020	0.20
26	A"	971	971	5.14
27	A"	875	875	0.04
28	A"	776	776	62.13
29	A"	688	688	22.77
30	A"	474	474	2.85
31	A"	421	421	0.04
32	A"	244	244	0.22
33	A"	100	100	0.07

Atom	x (Å)	y (Å)
C1	0.000	0.591
C2	-1.050	-0.322
C3	-0.760	-1.671
C4	0.565	-2.101
C5	1.605	-1.184
C6	1.322	0.173
N7	-0.189	2.019
O8	-1.333	2.385
H9	-2.068	0.045
H10	-1.561	-2.398
H11	0.783	-3.161
H12	2.631	-1.526
H13	2.105	0.920

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3911	2.3862	2.7505	2.3930	1.3866	1.4402	2.2346	2.1385	3.3720	3.8328	3.3770	2.1307
C2	1.3911		1.3805	2.4032	2.7916	2.4230	2.4934	2.7209	1.0815	2.1385	3.3797	3.8732	3.3905
C3	2.3862	1.3805		1.3929	2.4144	2.7809	3.7335	4.0961	2.1575	1.0818	2.1445	3.3939	3.8625
C4	2.7505	2.4032	1.3929		1.3864	2.3963	4.1880	4.8705	3.3964	2.1467	1.0823	2.1444	3.3903
C5	2.3930	2.7916	2.4144	1.3864		1.3859	3.6710	4.6223	3.8727	3.3907	2.1413	1.0816	2.1621
C6	1.3866	2.4230	2.7809	2.3963	1.3859		2.3857	3.4554	3.3920	3.8626	3.3771	2.1447	1.0822
N7	1.4402	2.4934	3.7335	4.1880	3.6710	2.3857		1.2005	2.7247	4.6247	5.2701	4.5298	2.5442
O8	2.2346	2.7209	4.0961	4.8705	4.6223	3.4554	1.2005		2.4527	4.7882	5.9355	5.5682	3.7370
H9	2.1385	1.0815	2.1575	3.3964	3.8727	3.3920	2.7247	2.4527		2.4948	4.2897	4.9543	4.2635
H10	3.3720	2.1385	1.0818	2.1467	3.3907	3.8626	4.6247	4.7882	2.4948		2.4646	4.2817	4.9443
H11	3.8328	3.3797	2.1445	1.0823	2.1413	3.3771	5.2701	5.9355	4.2897	2.4646		2.4678	4.2895
H12	3.3770	3.8732	3.3939	2.1444	1.0816	2.1447	4.5298	5.5682	4.9543	4.2817	2.4678		2.5015
H13	2.1307	3.3905	3.8625	3.3903	2.1621	1.0822	2.5442	3.7370	4.2635	4.9443	4.2895	2.5015

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.848	C1	C2	H9	119.218
C1	C6	C5	119.338	C1	C6	H13	118.808
C1	N7	O8	115.309	C2	C1	C6	121.458
C2	C1	N7	123.434	C2	C3	C4	120.112
C2	C3	H10	120.080	C3	C2	H9	121.933
C3	C4	C5	120.622	C3	C4	H11	119.566
C4	C3	H10	119.808	C4	C5	C6	119.622
C4	C5	H12	120.157	C5	C4	H11	119.812
C5	C6	H13	121.854	C6	C1	N7	115.108
C6	C5	H12	120.221

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: wB97X-D/6-311+G(3df,2p)

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	0.622
2	C	-0.121
3	C	0.080
4	C	-0.243
5	C	0.028
6	C	-0.417
7	N	-0.401
8	O	-0.261
9	H	0.163
10	H	0.133
11	H	0.131
12	H	0.133
13	H	0.153

	x	y	z	Total
	1.080	-3.484	0.000	3.647
CHELPG
AIM
ESP

	x	y	z
x	13.488	-1.592	0.000
y	-1.592	16.151	0.000
z	0.000	0.000	7.057

<r²>	247.290
(<r²>)^1/2	15.725

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: wB97X-D/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)