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	hartrees
Energy at 0K	-361.669881
Energy at 298.15K
HF Energy	-361.669881
Nuclear repulsion energy	325.053885

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3203	3096	5.66
2	A'	3197	3091	9.61
3	A'	3187	3081	7.92
4	A'	3180	3074	6.85
5	A'	3169	3064	0.58
6	A'	1649	1594	10.62
7	A'	1636	1581	2.60
8	A'	1582	1530	176.67
9	A'	1505	1455	9.73
10	A'	1488	1438	37.98
11	A'	1357	1312	13.13
12	A'	1345	1300	8.80
13	A'	1200	1160	11.56
14	A'	1186	1146	1.33
15	A'	1128	1090	144.43
16	A'	1099	1062	5.38
17	A'	1039	1005	6.91
18	A'	1022	988	2.28
19	A'	831	804	38.76
20	A'	684	661	10.23
21	A'	628	607	0.15
22	A'	448	433	1.24
23	A'	259	250	2.01
24	A"	1031	997	0.19
25	A"	1015	981	0.00
26	A"	977	944	4.00
27	A"	873	844	0.00
28	A"	788	761	48.57
29	A"	704	681	28.29
30	A"	477	462	2.39
31	A"	423	408	0.00
32	A"	247	239	0.20
33	A"	112	108	0.13

Atom	x (Å)	y (Å)
C1	0.000	0.594
C2	-1.052	-0.324
C3	-0.763	-1.676
C4	0.566	-2.108
C5	1.609	-1.190
C6	1.326	0.169
N7	-0.186	2.023
O8	-1.338	2.398
H9	-2.068	0.045
H10	-1.564	-2.402
H11	0.783	-3.168
H12	2.635	-1.532
H13	2.107	0.917

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3961	2.3949	2.7610	2.4024	1.3919	1.4406	2.2459	2.1397	3.3803	3.8429	3.3858	2.1320
C2	1.3961		1.3830	2.4086	2.7986	2.4281	2.5009	2.7369	1.0807	2.1410	3.3850	3.8798	3.3943
C3	2.3949	1.3830		1.3969	2.4215	2.7870	3.7434	4.1147	2.1597	1.0817	2.1484	3.4007	3.8680
C4	2.7610	2.4086	1.3969		1.3905	2.4012	4.1988	4.8919	3.4016	2.1502	1.0819	2.1479	3.3954
C5	2.4024	2.7986	2.4215	1.3905		1.3883	3.6801	4.6429	3.8789	3.3975	2.1442	1.0812	2.1645
C6	1.3919	2.4281	2.7870	2.4012	1.3883		2.3917	3.4727	3.3958	3.8686	3.3814	2.1470	1.0816
N7	1.4406	2.5009	3.7434	4.1988	3.6801	2.3917		1.2109	2.7299	4.6347	5.2806	4.5383	2.5465
O8	2.2459	2.7369	4.1147	4.8919	4.6429	3.4727	1.2109		2.4643	4.8060	5.9567	5.5883	3.7501
H9	2.1397	1.0807	2.1597	3.4016	3.8789	3.3958	2.7299	2.4643		2.4984	4.2953	4.9601	4.2655
H10	3.3803	2.1410	1.0817	2.1502	3.3975	3.8686	4.6347	4.8060	2.4984		2.4690	4.2884	4.9497
H11	3.8429	3.3850	2.1484	1.0819	2.1442	3.3814	5.2806	5.9567	4.2953	2.4690		2.4710	4.2944
H12	3.3858	3.8798	3.4007	2.1479	1.0812	2.1470	4.5383	5.5883	4.9601	4.2884	2.4710		2.5051
H13	2.1320	3.3943	3.8680	3.3954	2.1645	1.0816	2.5465	3.7501	4.2655	4.9497	4.2944	2.5051

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.033	C1	C2	H9	118.968
C1	C6	C5	119.558	C1	C6	H13	118.531
C1	N7	O8	115.504	C2	C1	C6	121.133
C2	C1	N7	123.668	C2	C3	C4	120.093
C2	C3	H10	120.112	C3	C2	H9	121.999
C3	C4	C5	120.621	C3	C4	H11	119.612
C4	C3	H10	119.795	C4	C5	C6	119.563
C4	C5	H12	120.169	C5	C4	H11	119.767
C5	C6	H13	121.911	C6	C1	N7	115.199
C6	C5	H12	120.268

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B3LYPultrafine/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	0.063
2	C	-0.116
3	C	-0.100
4	C	-0.086
5	C	-0.104
6	C	-0.091
7	N	0.050
8	O	-0.204
9	H	0.119
10	H	0.119
11	H	0.118
12	H	0.117
13	H	0.113

	x	y	z	Total
	1.137	-3.562	0.000	3.739
CHELPG
AIM
ESP

	x	y	z
x	13.090	-1.700	0.000
y	-1.700	15.823	0.000
z	0.000	0.000	5.585

<r²>	248.852
(<r²>)^1/2	15.775

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)