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	hartrees
Energy at 0K	-361.663370
Energy at 298.15K
HF Energy	-361.663370
Nuclear repulsion energy	324.690234

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3207	3096	6.60
2	A'	3203	3092	7.45
3	A'	3193	3083	6.24
4	A'	3187	3077	6.42
5	A'	3176	3066	0.50
6	A'	1645	1588	8.88
7	A'	1634	1577	3.21
8	A'	1577	1522	189.27
9	A'	1504	1452	10.74
10	A'	1485	1434	45.50
11	A'	1356	1309	14.29
12	A'	1343	1297	9.08
13	A'	1201	1160	9.84
14	A'	1190	1149	1.64
15	A'	1124	1086	160.78
16	A'	1100	1062	5.72
17	A'	1039	1003	8.02
18	A'	1020	985	2.84
19	A'	831	802	41.76
20	A'	686	662	10.87
21	A'	629	607	0.20
22	A'	449	433	1.31
23	A'	260	251	1.99
24	A"	999	965	0.10
25	A"	994	960	0.02
26	A"	960	927	3.51
27	A"	867	837	0.00
28	A"	772	746	71.21
29	A"	659	636	16.60
30	A"	468	452	2.12
31	A"	418	403	0.00
32	A"	246	238	0.31
33	A"	112	109	0.11

Atom	x (Å)	y (Å)
C1	0.000	0.594
C2	-1.054	-0.323
C3	-0.766	-1.677
C4	0.563	-2.111
C5	1.609	-1.193
C6	1.327	0.168
N7	-0.183	2.024
O8	-1.335	2.405
H9	-2.072	0.045
H10	-1.569	-2.404
H11	0.780	-3.173
H12	2.635	-1.537
H13	2.111	0.914

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3977	2.3972	2.7635	2.4044	1.3934	1.4419	2.2492	2.1436	3.3837	3.8467	3.3890	2.1354
C2	1.3977		1.3844	2.4110	2.8013	2.4310	2.5044	2.7424	1.0822	2.1431	3.3885	3.8839	3.3989
C3	2.3972	1.3844		1.3981	2.4236	2.7899	3.7475	4.1215	2.1613	1.0830	2.1505	3.4039	3.8723
C4	2.7635	2.4110	1.3981		1.3917	2.4036	4.2025	4.8985	3.4048	2.1524	1.0832	2.1501	3.3987
C5	2.4044	2.8013	2.4236	1.3917		1.3895	3.6823	4.6480	3.8832	3.4009	2.1465	1.0826	2.1661
C6	1.3934	2.4310	2.7899	2.4036	1.3895		2.3927	3.4763	3.4008	3.8728	3.3850	2.1491	1.0830
N7	1.4419	2.5044	3.7475	4.2025	3.6823	2.3927		1.2129	2.7365	4.6401	5.2855	4.5414	2.5485
O8	2.2492	2.7424	4.1215	4.8985	4.6480	3.4763	1.2129		2.4725	4.8141	5.9646	5.5942	3.7543
H9	2.1436	1.0822	2.1613	3.4048	3.8832	3.4008	2.7365	2.4725		2.4994	4.2992	4.9657	4.2727
H10	3.3837	2.1431	1.0830	2.1524	3.4009	3.8728	4.6401	4.8141	2.4994		2.4716	4.2927	4.9553
H11	3.8467	3.3885	2.1505	1.0832	2.1465	3.3850	5.2855	5.9646	4.2992	2.4716		2.4735	4.2984
H12	3.3890	3.8839	3.4039	2.1501	1.0826	2.1491	4.5414	5.5942	4.9657	4.2927	2.4735		2.5066
H13	2.1354	3.3989	3.8723	3.3987	2.1661	1.0830	2.5485	3.7543	4.2727	4.9553	4.2984	2.5066

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.009	C1	C2	H9	119.083
C1	C6	C5	119.530	C1	C6	H13	118.614
C1	N7	O8	115.553	C2	C1	C6	121.151
C2	C1	N7	123.751	C2	C3	C4	120.107
C2	C3	H10	120.091	C3	C2	H9	121.908
C3	C4	C5	120.618	C3	C4	H11	119.609
C4	C3	H10	119.802	C4	C5	C6	119.586
C4	C5	H12	120.159	C5	C4	H11	119.773
C5	C6	H13	121.856	C6	C1	N7	115.098
C6	C5	H12	120.255

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B3LYP/TZVP

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	-0.150
2	C	-0.100
3	C	-0.083
4	C	-0.100
5	C	-0.079
6	C	-0.116
7	N	0.158
8	O	-0.173
9	H	0.138
10	H	0.127
11	H	0.127
12	H	0.126
13	H	0.123

	x	y	z	Total
	1.177	-3.758	0.000	3.938
CHELPG
AIM
ESP

	x	y	z
x	13.098	-1.770	0.000
y	-1.770	15.891	0.000
z	0.000	0.000	6.007

<r²>	249.621
(<r²>)^1/2	15.799

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)