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	hartrees
Energy at 0K	-62.686771
Energy at 298.15K
HF Energy	-62.686771
Nuclear repulsion energy	161.416731

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3209	3098	9.10
2	A'	3201	3092	13.04
3	A'	3187	3078	11.80
4	A'	3175	3066	8.84
5	A'	3158	3050	0.39
6	A'	1648	1591	1.57
7	A'	1640	1584	2.09
8	A'	1570	1516	196.34
9	A'	1485	1434	10.43
10	A'	1468	1418	33.53
11	A'	1397	1349	18.21
12	A'	1310	1265	5.85
13	A'	1182	1142	24.72
14	A'	1161	1121	1.07
15	A'	1121	1083	133.94
16	A'	1085	1048	6.34
17	A'	1028	993	3.33
18	A'	985	951	0.05
19	A'	816	788	30.07
20	A'	657	635	12.45
21	A'	595	574	0.03
22	A'	433	419	0.61
23	A'	252	243	2.22
24	A"	1021	986	0.03
25	A"	1014	979	0.05
26	A"	974	940	6.21
27	A"	880	850	0.02
28	A"	790	763	105.06
29	A"	673	650	19.72
30	A"	470	454	3.28
31	A"	410	396	0.00
32	A"	251	242	0.08
33	A"	115	111	0.24

Atom	x (Å)	y (Å)
C1	0.000	0.611
C2	-1.079	-0.321
C3	-0.784	-1.701
C4	0.570	-2.145
C5	1.637	-1.211
C6	1.353	0.176
N7	-0.176	2.051
O8	-1.358	2.428
H9	-2.106	0.050
H10	-1.597	-2.433
H11	0.787	-3.218
H12	2.674	-1.561
H13	2.149	0.926

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4255	2.4411	2.8142	2.4494	1.4216	1.4503	2.2686	2.1795	3.4377	3.9087	3.4445	2.1719
C2	1.4255		1.4108	2.4583	2.8579	2.4823	2.5377	2.7636	1.0924	2.1750	3.4453	3.9517	3.4602
C3	2.4411	1.4108		1.4247	2.4702	2.8444	3.8003	4.1688	2.1937	1.0942	2.1837	3.4603	3.9375
C4	2.8142	2.4583	1.4247		1.4185	2.4497	4.2612	4.9629	3.4607	2.1855	1.0946	2.1834	3.4536
C5	2.4494	2.8579	2.4702	1.4185		1.4156	3.7314	4.7132	3.9499	3.4573	2.1796	1.0938	2.1977
C6	1.4216	2.4823	2.8444	2.4497	1.4156		2.4191	3.5248	3.4618	3.9386	3.4407	2.1816	1.0936
N7	1.4503	2.5377	3.8003	4.2612	3.7314	2.4191		1.2410	2.7802	4.7038	5.3555	4.6000	2.5821
O8	2.2686	2.7636	4.1688	4.9629	4.7132	3.5248	1.2410		2.4935	4.8677	6.0397	5.6715	3.8148
H9	2.1795	1.0924	2.1937	3.4607	3.9499	3.4618	2.7802	2.4935		2.5349	4.3641	5.0437	4.3443
H10	3.4377	2.1750	1.0942	2.1855	3.4573	3.9386	4.7038	4.8677	2.5349		2.5092	4.3585	5.0317
H11	3.9087	3.4453	2.1837	1.0946	2.1796	3.4407	5.3555	6.0397	4.3641	2.5092		2.5110	4.3623
H12	3.4445	3.9517	3.4603	2.1834	1.0938	2.1816	4.6000	5.6715	5.0437	4.3585	2.5110		2.5421
H13	2.1719	3.4602	3.9375	3.4536	2.1977	1.0936	2.5821	3.8148	4.3443	5.0317	4.3623	2.5421

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.778	C1	C2	H9	119.321
C1	C6	C5	119.382	C1	C6	H13	118.849
C1	N7	O8	114.683	C2	C1	C6	121.351
C2	C1	N7	123.873	C2	C3	C4	120.220
C2	C3	H10	119.979	C3	C2	H9	121.902
C3	C4	C5	120.650	C3	C4	H11	119.604
C4	C3	H10	119.801	C4	C5	C6	119.620
C4	C5	H12	120.156	C5	C4	H11	119.746
C5	C6	H13	121.770	C6	C1	N7	114.776
C6	C5	H12	120.224

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B3LYP/CEP-31G*

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	-0.244
2	C	-0.254
3	C	-0.298
4	C	-0.260
5	C	-0.318
6	C	-0.181
7	N	0.162
8	O	-0.154
9	H	0.332
10	H	0.299
11	H	0.293
12	H	0.301
13	H	0.321

	x	y	z	Total
	1.283	-3.940	0.000	4.144
CHELPG
AIM
ESP

	x	y	z
x	12.694	-1.943	0.000
y	-1.943	15.681	0.000
z	0.000	0.000	4.688

<r²>	199.318
(<r²>)^1/2	14.118

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)