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	hartrees
Energy at 0K	-361.447863
Energy at 298.15K
HF Energy	-361.447863
Nuclear repulsion energy	320.575657

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3122	3127	13.93
2	A'	3120	3125	13.09
3	A'	3110	3115	11.11
4	A'	3102	3107	6.68
5	A'	3092	3097	1.48
6	A'	1584	1587	0.93
7	A'	1577	1579	0.43
8	A'	1498	1500	123.03
9	A'	1444	1446	8.08
10	A'	1421	1423	62.62
11	A'	1349	1351	11.71
12	A'	1283	1285	7.84
13	A'	1149	1150	8.00
14	A'	1142	1144	0.52
15	A'	1068	1070	133.33
16	A'	1054	1056	13.56
17	A'	1002	1004	6.23
18	A'	985	987	1.75
19	A'	794	796	42.60
20	A'	659	660	6.05
21	A'	604	605	0.15
22	A'	426	427	1.58
23	A'	247	247	2.11
24	A"	997	998	0.11
25	A"	979	980	0.01
26	A"	943	945	1.79
27	A"	849	850	0.00
28	A"	763	765	30.23
29	A"	681	682	17.15
30	A"	463	464	1.15
31	A"	408	408	0.00
32	A"	236	237	0.20
33	A"	120	121	0.12

Atom	x (Å)	y (Å)
C1	0.000	0.603
C2	-1.061	-0.331
C3	-0.766	-1.700
C4	0.581	-2.134
C5	1.636	-1.199
C6	1.344	0.176
N7	-0.194	2.053
O8	-1.375	2.418
H9	-2.090	0.055
H10	-1.578	-2.441
H11	0.806	-3.210
H12	2.679	-1.545
H13	2.132	0.942

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4138	2.4272	2.7977	2.4338	1.4105	1.4627	2.2767	2.1603	3.4290	3.8972	3.4337	2.1591
C2	1.4138		1.4002	2.4383	2.8331	2.4582	2.5370	2.7669	1.0986	2.1724	3.4310	3.9320	3.4379
C3	2.4272	1.4002		1.4152	2.4538	2.8236	3.7963	4.1626	2.1979	1.0995	2.1795	3.4486	3.9220
C4	2.7977	2.4383	1.4152		1.4094	2.4323	4.2576	4.9539	3.4527	2.1811	1.0995	2.1790	3.4449
C5	2.4338	2.8331	2.4538	1.4094		1.4054	3.7312	4.7059	3.9308	3.4459	2.1757	1.0989	2.1980
C6	1.4105	2.4582	2.8236	2.4323	1.4054		2.4267	3.5242	3.4360	3.9230	3.4284	2.1776	1.0992
N7	1.4627	2.5370	3.7963	4.2576	3.7312	2.4267		1.2361	2.7544	4.7025	5.3569	4.6039	2.5776
O8	2.2767	2.7669	4.1626	4.9539	4.7059	3.5242	1.2361		2.4688	4.8632	6.0354	5.6688	3.8048
H9	2.1603	1.0986	2.1979	3.4527	3.9308	3.4360	2.7544	2.4688		2.5478	4.3636	5.0297	4.3141
H10	3.4290	2.1724	1.0995	2.1811	3.4459	3.9230	4.7025	4.8632	2.5478		2.5048	4.3506	5.0215
H11	3.8972	3.4310	2.1795	1.0995	2.1757	3.4284	5.3569	6.0354	4.3636	2.5048		2.5065	4.3590
H12	3.4337	3.9320	3.4486	2.1790	1.0989	2.1776	4.6039	5.6688	5.0297	4.3506	2.5065		2.5464
H13	2.1591	3.4379	3.9220	3.4449	2.1980	1.0992	2.5776	3.8048	4.3141	5.0215	4.3590	2.5464

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.206	C1	C2	H9	118.063
C1	C6	C5	119.609	C1	C6	H13	118.163
C1	N7	O8	114.783	C2	C1	C6	121.003
C2	C1	N7	123.754	C2	C3	C4	120.001
C2	C3	H10	120.222	C3	C2	H9	122.731
C3	C4	C5	120.616	C3	C4	H11	119.629
C4	C3	H10	119.777	C4	C5	C6	119.564
C4	C5	H12	120.116	C5	C4	H11	119.756
C5	C6	H13	122.228	C6	C1	N7	115.243
C6	C5	H12	120.320

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: BLYP/cc-pVDZ

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	-0.021
2	C	0.102
3	C	0.071
4	C	0.068
5	C	0.071
6	C	0.104
7	N	-0.023
8	O	-0.162
9	H	-0.047
10	H	-0.038
11	H	-0.038
12	H	-0.039
13	H	-0.048

	x	y	z	Total
	1.116	-3.352	0.000	3.533
CHELPG
AIM
ESP

	x	y	z
x	13.152	-1.776	0.000
y	-1.776	15.894	0.000
z	0.000	0.000	4.184

<r²>	254.612
(<r²>)^1/2	15.957

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: BLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)