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	hartrees
Energy at 0K	-356.411484
Energy at 298.15K
HF Energy	-356.235433
Nuclear repulsion energy	316.483334

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3515	3515	2.84
2	A'	3506	3506	12.93
3	A'	3499	3499	6.09
4	A'	3492	3492	3.04
5	A'	3483	3483	4.20
6	A'	1737	1737	0.87
7	A'	1729	1729	4.54
8	A'	1612	1612	3.47
9	A'	1583	1583	14.57
10	A'	1476	1476	10.09
11	A'	1407	1407	4.63
12	A'	1328	1328	3.04
13	A'	1253	1253	1.76
14	A'	1241	1241	0.19
15	A'	1178	1178	56.07
16	A'	1144	1144	5.40
17	A'	1092	1092	0.02
18	A'	1064	1064	2.42
19	A'	826	826	29.63
20	A'	667	667	5.57
21	A'	650	650	0.01
22	A'	426	426	2.40
23	A'	216	216	0.43
24	A"	1072	1072	0.03
25	A"	1055	1055	0.01
26	A"	995	995	1.62
27	A"	922	922	0.00
28	A"	796	796	26.44
29	A"	742	742	5.62
30	A"	480	480	0.18
31	A"	431	431	0.00
32	A"	225	225	0.83
33	A"	89	89	0.31

Atom	x (Å)	y (Å)
C1	0.000	0.602
C2	-1.014	-0.383
C3	-0.659	-1.744
C4	0.704	-2.117
C5	1.714	-1.131
C6	1.365	0.235
N7	-0.318	2.123
O8	-1.602	2.316
H9	-2.065	-0.059
H10	-1.438	-2.517
H11	0.979	-3.180
H12	2.771	-1.427
H13	2.135	1.018

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4133	2.4367	2.8082	2.4369	1.4128	1.5543	2.3468	2.1679	3.4346	3.9061	3.4343	2.1751
C2	1.4133		1.4072	2.4414	2.8288	2.4576	2.6008	2.7623	1.0992	2.1763	3.4346	3.9265	3.4465
C3	2.4367	1.4072		1.4131	2.4509	2.8306	3.8825	4.1688	2.1946	1.0978	2.1779	3.4442	3.9288
C4	2.8082	2.4414	1.4131		1.4115	2.4429	4.3614	4.9973	3.4498	2.1799	1.0979	2.1784	3.4460
C5	2.4369	2.8288	2.4509	1.4115		1.4098	3.8359	4.7832	3.9277	3.4440	2.1770	1.0977	2.1896
C6	1.4128	2.4576	2.8306	2.4429	1.4098		2.5286	3.6239	3.4418	3.9284	3.4366	2.1776	1.0984
N7	1.5543	2.6008	3.8825	4.3614	3.8359	2.5286		1.2990	2.7955	4.7738	5.4591	4.7059	2.6899
O8	2.3468	2.7623	4.1688	4.9973	4.7832	3.6239	1.2990		2.4201	4.8363	6.0721	5.7567	3.9560
H9	2.1679	1.0992	2.1946	3.4498	3.9277	3.4418	2.7955	2.4201		2.5365	4.3592	5.0253	4.3355
H10	3.4346	2.1763	1.0978	2.1799	3.4440	3.9284	4.7738	4.8363	2.5365		2.5067	4.3481	5.0267
H11	3.9061	3.4346	2.1779	1.0979	2.1770	3.4366	5.4591	6.0721	4.3592	2.5067		2.5061	4.3541
H12	3.4343	3.9265	3.4442	2.1784	1.0977	2.1776	4.7059	5.7567	5.0253	4.3481	2.5061		2.5270
H13	2.1751	3.4465	3.9288	3.4460	2.1896	1.0984	2.6899	3.9560	4.3355	5.0267	4.3541	2.5270

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.517	C1	C2	H9	118.741
C1	C6	C5	119.386	C1	C6	H13	119.500
C1	N7	O8	110.347	C2	C1	C6	120.825
C2	C1	N7	122.350	C2	C3	C4	119.910
C2	C3	H10	120.123	C3	C2	H9	121.741
C3	C4	C5	120.389	C3	C4	H11	119.778
C4	C3	H10	119.967	C4	C5	C6	119.972
C4	C5	H12	119.980	C5	C4	H11	119.832
C5	C6	H13	121.114	C6	C1	N7	116.824
C6	C5	H12	120.048

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B2PLYP/STO-3G

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	0.026
2	C	-0.074
3	C	-0.068
4	C	-0.065
5	C	-0.069
6	C	-0.067
7	N	-0.030
8	O	-0.064
9	H	0.087
10	H	0.079
11	H	0.078
12	H	0.079
13	H	0.087

	x	y	z	Total
	0.410	-1.928	0.000	1.971
CHELPG
AIM
ESP

	x	y	z
x	8.289	-1.320	0.000
y	-1.320	9.376	0.000
z	0.000	0.000	1.305

<r²>	257.766
(<r²>)^1/2	16.055

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: B2PLYP/STO-3G

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)