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	hartrees
Energy at 0K	-361.498272
Energy at 298.15K
HF Energy	-361.498272
Nuclear repulsion energy	325.473293

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3231	3091	8.03
2	A'	3227	3086	5.89
3	A'	3218	3078	7.59
4	A'	3211	3071	7.09
5	A'	3197	3058	0.65
6	A'	1708	1634	74.21
7	A'	1677	1604	1.94
8	A'	1643	1572	128.02
9	A'	1518	1452	4.86
10	A'	1503	1438	19.75
11	A'	1360	1301	15.75
12	A'	1342	1284	5.19
13	A'	1208	1156	26.37
14	A'	1190	1138	3.19
15	A'	1150	1100	115.12
16	A'	1102	1054	7.55
17	A'	1047	1001	6.10
18	A'	1025	980	0.74
19	A'	845	808	34.22
20	A'	691	661	9.51
21	A'	630	603	0.05
22	A'	453	433	0.96
23	A'	260	249	2.33
24	A"	1037	992	0.12
25	A"	1022	978	0.11
26	A"	978	936	5.44
27	A"	880	842	0.07
28	A"	785	751	53.91
29	A"	705	674	35.14
30	A"	479	458	3.28
31	A"	423	404	0.04
32	A"	245	234	0.07
33	A"	106	101	0.10

Atom	x (Å)	y (Å)
C1	0.000	0.594
C2	-1.049	-0.324
C3	-0.757	-1.676
C4	0.572	-2.103
C5	1.612	-1.182
C6	1.325	0.176
N7	-0.196	2.024
O8	-1.346	2.380
H9	-2.067	0.047
H10	-1.558	-2.405
H11	0.793	-3.165
H12	2.641	-1.522
H13	2.105	0.928

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3935	2.3928	2.7570	2.3988	1.3891	1.4440	2.2361	2.1377	3.3799	3.8412	3.3843	2.1319
C2	1.3935		1.3835	2.4067	2.7962	2.4257	2.4982	2.7198	1.0832	2.1431	3.3854	3.8796	3.3936
C3	2.3928	1.3835		1.3955	2.4201	2.7866	3.7429	4.0984	2.1644	1.0837	2.1485	3.4013	3.8699
C4	2.7570	2.4067	1.3955		1.3897	2.4007	4.1985	4.8758	3.4035	2.1515	1.0842	2.1493	3.3974
C5	2.3988	2.7962	2.4201	1.3897		1.3886	3.6815	4.6300	3.8789	3.3986	2.1454	1.0835	2.1674
C6	1.3891	2.4257	2.7866	2.4007	1.3886		2.3936	3.4621	3.3939	3.8702	3.3832	2.1489	1.0839
N7	1.4440	2.4982	3.7429	4.1985	3.6815	2.3936		1.2030	2.7220	4.6346	5.2826	4.5420	2.5493
O8	2.2361	2.7198	4.0984	4.8758	4.6300	3.4621	1.2030		2.4418	4.7899	5.9424	5.5784	3.7438
H9	2.1377	1.0832	2.1644	3.4035	3.8789	3.3939	2.7220	2.4418		2.5044	4.2999	4.9623	4.2641
H10	3.3799	2.1431	1.0837	2.1515	3.3986	3.8702	4.6346	4.7899	2.5044		2.4704	4.2913	4.9536
H11	3.8412	3.3854	2.1485	1.0842	2.1454	3.3832	5.2826	5.9424	4.2999	2.4704		2.4728	4.2985
H12	3.3843	3.8796	3.4013	2.1493	1.0835	2.1489	4.5420	5.5784	4.9623	4.2913	2.4728		2.5085
H13	2.1319	3.3936	3.8699	3.3974	2.1674	1.0839	2.5493	3.7438	4.2641	4.9536	4.2985	2.5085

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.003	C1	C2	H9	118.805
C1	C6	C5	119.442	C1	C6	H13	118.577
C1	N7	O8	114.984	C2	C1	C6	121.325
C2	C1	N7	123.379	C2	C3	C4	120.001
C2	C3	H10	120.114	C3	C2	H9	122.192
C3	C4	C5	120.669	C3	C4	H11	119.564
C4	C3	H10	119.885	C4	C5	C6	119.560
C4	C5	H12	120.191	C5	C4	H11	119.767
C5	C6	H13	121.981	C6	C1	N7	115.296
C6	C5	H12	120.249

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: wB97X-D/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	-0.047
2	C	-0.015
3	C	-0.115
4	C	-0.086
5	C	-0.111
6	C	-0.036
7	N	-0.011
8	O	-0.209
9	H	0.136
10	H	0.123
11	H	0.122
12	H	0.122
13	H	0.127

	x	y	z	Total
	1.106	-3.384	0.000	3.560
CHELPG
AIM
ESP

	x	y	z
x	12.480	-1.552	0.000
y	-1.552	14.574	0.000
z	0.000	0.000	4.685

<r²>	247.834
(<r²>)^1/2	15.743

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)