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	hartrees
Energy at 0K	-361.539792
Energy at 298.15K
HF Energy	-361.539792
Nuclear repulsion energy	323.798931

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3228	3100	4.63
2	A'	3219	3091	11.94
3	A'	3210	3082	13.95
4	A'	3202	3075	9.91
5	A'	3190	3064	0.68
6	A'	1664	1598	7.44
7	A'	1651	1586	3.06
8	A'	1598	1535	171.27
9	A'	1516	1456	9.50
10	A'	1498	1439	34.18
11	A'	1378	1323	13.52
12	A'	1345	1292	7.24
13	A'	1206	1159	13.71
14	A'	1193	1146	0.79
15	A'	1139	1094	141.47
16	A'	1104	1060	4.80
17	A'	1043	1002	3.30
18	A'	1018	978	1.26
19	A'	836	803	31.00
20	A'	682	655	9.97
21	A'	625	600	0.11
22	A'	449	431	0.69
23	A'	258	248	2.40
24	A"	1014	974	0.25
25	A"	993	953	0.05
26	A"	962	924	3.48
27	A"	870	836	0.00
28	A"	781	750	47.44
29	A"	695	667	17.02
30	A"	476	457	0.87
31	A"	422	405	0.00
32	A"	251	241	0.35
33	A"	120	116	0.20

Atom	x (Å)	y (Å)
C1	0.000	0.600
C2	-1.054	-0.325
C3	-0.761	-1.682
C4	0.574	-2.113
C5	1.621	-1.187
C6	1.333	0.176
N7	-0.191	2.028
O8	-1.358	2.392
H9	-2.073	0.048
H10	-1.565	-2.414
H11	0.795	-3.177
H12	2.652	-1.529
H13	2.116	0.929

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4023	2.4059	2.7727	2.4126	1.3984	1.4411	2.2483	2.1454	3.3956	3.8595	3.4006	2.1414
C2	1.4023		1.3888	2.4182	2.8105	2.4391	2.5067	2.7335	1.0851	2.1503	3.3991	3.8965	3.4091
C3	2.4059	1.3888		1.4028	2.4326	2.7999	3.7544	4.1176	2.1716	1.0865	2.1576	3.4160	3.8855
C4	2.7727	2.4182	1.4028		1.3969	2.4116	4.2111	4.9013	3.4172	2.1598	1.0867	2.1577	3.4102
C5	2.4126	2.8105	2.4326	1.3969		1.3939	3.6908	4.6564	3.8950	3.4132	2.1538	1.0861	2.1736
C6	1.3984	2.4391	2.7999	2.4116	1.3939		2.3980	3.4854	3.4084	3.8864	3.3960	2.1561	1.0861
N7	1.4411	2.5067	3.7544	4.2111	3.6908	2.3980		1.2227	2.7325	4.6497	5.2977	4.5535	2.5551
O8	2.2483	2.7335	4.1176	4.9013	4.6564	3.4854	1.2227		2.4504	4.8098	5.9703	5.6081	3.7694
H9	2.1454	1.0851	2.1716	3.4172	3.8950	3.4084	2.7325	2.4504		2.5136	4.3159	4.9810	4.2808
H10	3.3956	2.1503	1.0865	2.1598	3.4132	3.8864	4.6497	4.8098	2.5136		2.4802	4.3079	4.9720
H11	3.8595	3.3991	2.1576	1.0867	2.1538	3.3960	5.2977	5.9703	4.3159	2.4802		2.4818	4.3129
H12	3.4006	3.8965	3.4160	2.1577	1.0861	2.1561	4.5535	5.6081	4.9810	4.3079	2.4818		2.5160
H13	2.1414	3.4091	3.8855	3.4102	2.1736	1.0861	2.5551	3.7694	4.2808	4.9720	4.3129	2.5160

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.073	C1	C2	H9	118.647
C1	C6	C5	119.542	C1	C6	H13	118.515
C1	N7	O8	114.884	C2	C1	C6	121.117
C2	C1	N7	123.658	C2	C3	C4	120.048
C2	C3	H10	120.119	C3	C2	H9	122.280
C3	C4	C5	120.653	C3	C4	H11	119.605
C4	C3	H10	119.833	C4	C5	C6	119.566
C4	C5	H12	120.167	C5	C4	H11	119.742
C5	C6	H13	121.943	C6	C1	N7	115.225
C6	C5	H12	120.267

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B3LYP/6-31G*

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	0.211
2	C	-0.119
3	C	-0.142
4	C	-0.110
5	C	-0.140
6	C	-0.123
7	N	-0.053
8	O	-0.285
9	H	0.165
10	H	0.147
11	H	0.146
12	H	0.146
13	H	0.158

	x	y	z	Total
	1.190	-3.574	0.000	3.767
CHELPG
AIM
ESP

	x	y	z
x	12.119	-1.739	0.000
y	-1.739	14.765	0.000
z	0.000	0.000	3.749

<r²>	249.621
(<r²>)^1/2	15.799

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)