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	hartrees
Energy at 0K	-361.640569
Energy at 298.15K
HF Energy	-361.640569
Nuclear repulsion energy	324.068435

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3204	3086	10.09
2	A'	3200	3082	20.00
3	A'	3189	3072	18.01
4	A'	3181	3064	9.42
5	A'	3170	3053	1.09
6	A'	1646	1585	2.76
7	A'	1638	1578	1.89
8	A'	1573	1515	170.26
9	A'	1504	1448	10.20
10	A'	1486	1431	46.77
11	A'	1375	1325	13.53
12	A'	1342	1293	8.02
13	A'	1199	1155	9.45
14	A'	1187	1143	0.97
15	A'	1121	1079	147.28
16	A'	1095	1055	7.89
17	A'	1035	997	4.34
18	A'	1013	975	1.74
19	A'	826	796	37.35
20	A'	675	651	8.59
21	A'	615	592	0.07
22	A'	439	423	1.10
23	A'	249	240	2.32
24	A"	1012	975	0.41
25	A"	995	959	0.02
26	A"	962	927	4.01
27	A"	867	835	0.00
28	A"	778	749	60.01
29	A"	693	668	28.22
30	A"	467	450	2.45
31	A"	415	400	0.00
32	A"	243	234	0.11
33	A"	117	113	0.12

Atom	x (Å)	y (Å)
C1	0.000	0.597
C2	-1.054	-0.325
C3	-0.761	-1.682
C4	0.573	-2.111
C5	1.619	-1.187
C6	1.331	0.176
N7	-0.191	2.029
O8	-1.354	2.391
H9	-2.072	0.048
H10	-1.564	-2.412
H11	0.794	-3.174
H12	2.649	-1.530
H13	2.112	0.929

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4004	2.4027	2.7684	2.4096	1.3965	1.4442	2.2479	2.1431	3.3917	3.8540	3.3970	2.1382
C2	1.4004		1.3875	2.4157	2.8084	2.4370	2.5070	2.7333	1.0844	2.1486	3.3954	3.8933	3.4054
C3	2.4027	1.3875		1.4019	2.4315	2.7980	3.7539	4.1160	2.1703	1.0854	2.1554	3.4134	3.8825
C4	2.7684	2.4157	1.4019		1.3959	2.4092	4.2099	4.8978	3.4145	2.1581	1.0856	2.1555	3.4077
C5	2.4096	2.8084	2.4315	1.3959		1.3928	3.6905	4.6528	3.8922	3.4109	2.1517	1.0849	2.1729
C6	1.3965	2.4370	2.7980	2.4092	1.3928		2.3984	3.4817	3.4053	3.8833	3.3926	2.1549	1.0852
N7	1.4442	2.5070	3.7539	4.2099	3.6905	2.3984		1.2183	2.7308	4.6484	5.2953	4.5528	2.5525
O8	2.2479	2.7333	4.1160	4.8978	4.6528	3.4817	1.2183		2.4503	4.8084	5.9657	5.6035	3.7624
H9	2.1431	1.0844	2.1703	3.4145	3.8922	3.4053	2.7308	2.4503		2.5128	4.3123	4.9772	4.2756
H10	3.3917	2.1486	1.0854	2.1581	3.4109	3.8833	4.6484	4.8084	2.5128		2.4776	4.3041	4.9679
H11	3.8540	3.3954	2.1554	1.0856	2.1517	3.3926	5.2953	5.9657	4.3123	2.4776		2.4789	4.3099
H12	3.3970	3.8933	3.4134	2.1555	1.0849	2.1549	4.5528	5.6035	4.9772	4.3041	2.4789		2.5167
H13	2.1382	3.4054	3.8825	3.4077	2.1729	1.0852	2.5525	3.7624	4.2756	4.9679	4.3099	2.5167

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.041	C1	C2	H9	118.633
C1	C6	C5	119.504	C1	C6	H13	118.451
C1	N7	O8	114.929	C2	C1	C6	121.224
C2	C1	N7	123.594	C2	C3	C4	120.005
C2	C3	H10	120.159	C3	C2	H9	122.326
C3	C4	C5	120.704	C3	C4	H11	119.569
C4	C3	H10	119.836	C4	C5	C6	119.522
C4	C5	H12	120.139	C5	C4	H11	119.728
C5	C6	H13	122.045	C6	C1	N7	115.181
C6	C5	H12	120.339

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: TPSSh/6-311G*

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	-0.124
3	C	-0.189
4	C	-0.158
5	C	-0.186
6	C	-0.143
7	N	-0.052
8	O	-0.219
9	H	0.214
10	H	0.197
11	H	0.197
12	H	0.196
13	H	0.204

	x	y	z	Total
	1.174	-3.626	0.000	3.811
CHELPG
AIM
ESP

	x	y	z
x	12.698	-1.733	0.000
y	-1.733	15.329	0.000
z	0.000	0.000	4.603

<r²>	249.614
(<r²>)^1/2	15.799

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: TPSSh/6-311G*

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)