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	hartrees
Energy at 0K	-361.410971
Energy at 298.15K
HF Energy	-361.410971
Nuclear repulsion energy	325.283741

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3254	3113	4.26
2	A'	3244	3103	9.77
3	A'	3234	3094	8.74
4	A'	3228	3088	4.09
5	A'	3217	3077	0.48
6	A'	1696	1622	54.54
7	A'	1674	1601	1.76
8	A'	1633	1562	183.27
9	A'	1516	1450	7.71
10	A'	1499	1434	24.04
11	A'	1403	1342	15.29
12	A'	1338	1280	7.75
13	A'	1211	1159	30.65
14	A'	1187	1135	3.02
15	A'	1153	1103	135.64
16	A'	1111	1063	5.67
17	A'	1050	1004	4.35
18	A'	1017	973	0.44
19	A'	843	806	33.20
20	A'	680	651	10.41
21	A'	614	588	0.06
22	A'	450	430	0.75
23	A'	262	251	1.98
24	A"	1021	977	0.01
25	A"	1006	962	0.01
26	A"	962	920	4.10
27	A"	867	829	0.02
28	A"	775	741	71.80
29	A"	688	658	21.92
30	A"	469	449	2.79
31	A"	417	399	0.00
32	A"	249	238	0.24
33	A"	112	107	0.12

Atom	x (Å)	y (Å)
C1	0.000	0.595
C2	-1.054	-0.320
C3	-0.763	-1.673
C4	0.566	-2.104
C5	1.610	-1.186
C6	1.327	0.174
N7	-0.184	2.017
O8	-1.339	2.386
H9	-2.072	0.051
H10	-1.567	-2.401
H11	0.783	-3.167
H12	2.637	-1.531
H13	2.110	0.923

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3959	2.3933	2.7580	2.4009	1.3918	1.4345	2.2362	2.1422	3.3807	3.8420	3.3872	2.1355
C2	1.3959		1.3842	2.4100	2.8018	2.4317	2.4941	2.7211	1.0831	2.1430	3.3878	3.8851	3.3999
C3	2.3933	1.3842		1.3972	2.4233	2.7895	3.7359	4.1001	2.1645	1.0837	2.1494	3.4038	3.8728
C4	2.7580	2.4100	1.3972		1.3911	2.4023	4.1896	4.8777	3.4061	2.1528	1.0841	2.1498	3.3988
C5	2.4009	2.8018	2.4233	1.3911		1.3893	3.6719	4.6321	3.8844	3.4014	2.1467	1.0833	2.1675
C6	1.3918	2.4317	2.7895	2.4023	1.3893		2.3836	3.4636	3.4008	3.8732	3.3847	2.1503	1.0839
N7	1.4345	2.4941	3.7359	4.1896	3.6719	2.3836		1.2116	2.7258	4.6294	5.2735	4.5333	2.5422
O8	2.2362	2.7211	4.1001	4.8777	4.6321	3.4636	1.2116		2.4477	4.7924	5.9441	5.5811	3.7463
H9	2.1422	1.0831	2.1645	3.4061	3.8844	3.4008	2.7258	2.4477		2.5032	4.3011	4.9677	4.2721
H10	3.3807	2.1430	1.0837	2.1528	3.4014	3.8732	4.6294	4.7924	2.5032		2.4709	4.2932	4.9566
H11	3.8420	3.3878	2.1494	1.0841	2.1467	3.3847	5.2735	5.9441	4.3011	2.4709		2.4733	4.2998
H12	3.3872	3.8851	3.4038	2.1498	1.0833	2.1503	4.5333	5.5811	4.9677	4.2932	2.4733		2.5097
H13	2.1355	3.3999	3.8728	3.3988	2.1675	1.0839	2.5422	3.7463	4.2721	4.9566	4.2998	2.5097

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.820	C1	C2	H9	119.024
C1	C6	C5	119.382	C1	C6	H13	118.691
C1	N7	O8	115.105	C2	C1	C6	121.451
C2	C1	N7	123.563	C2	C3	C4	120.104
C2	C3	H10	120.036	C3	C2	H9	122.156
C3	C4	C5	120.707	C3	C4	H11	119.517
C4	C3	H10	119.861	C4	C5	C6	119.537
C4	C5	H12	120.131	C5	C4	H11	119.776
C5	C6	H13	121.927	C6	C1	N7	114.987
C6	C5	H12	120.332

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B1B95/6-31+G**

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	-0.568
2	C	0.414
3	C	-0.324
4	C	-0.019
5	C	-0.186
6	C	0.042
7	N	-0.185
8	O	-0.004
9	H	0.179
10	H	0.161
11	H	0.158
12	H	0.161
13	H	0.173

	x	y	z	Total
	1.176	-3.731	0.000	3.912
CHELPG
AIM
ESP

	x	y	z
x	13.244	-1.726	0.000
y	-1.726	16.000	0.000
z	0.000	0.000	6.302

<r²>	248.170
(<r²>)^1/2	15.753

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: B1B95/6-31+G**

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)