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	hartrees
Energy at 0K	-361.547679
Energy at 298.15K
HF Energy	-361.547679
Nuclear repulsion energy	323.864497

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3222	3095	4.83
2	A'	3214	3088	10.96
3	A'	3204	3079	11.23
4	A'	3197	3072	8.36
5	A'	3186	3061	0.66
6	A'	1662	1597	8.90
7	A'	1649	1584	3.08
8	A'	1597	1534	171.39
9	A'	1510	1451	8.57
10	A'	1493	1435	32.67
11	A'	1377	1323	13.41
12	A'	1339	1286	7.15
13	A'	1202	1155	16.91
14	A'	1188	1141	0.89
15	A'	1137	1092	137.20
16	A'	1099	1056	5.00
17	A'	1040	1000	3.70
18	A'	1017	977	1.23
19	A'	836	803	31.17
20	A'	682	655	9.81
21	A'	624	600	0.09
22	A'	449	431	0.68
23	A'	258	248	2.43
24	A"	1015	976	0.17
25	A"	997	958	0.04
26	A"	963	925	3.41
27	A"	870	836	0.00
28	A"	780	750	45.46
29	A"	695	668	16.55
30	A"	475	457	0.87
31	A"	421	405	0.00
32	A"	250	241	0.38
33	A"	119	115	0.20

Atom	x (Å)	y (Å)
C1	0.000	0.600
C2	-1.053	-0.326
C3	-0.759	-1.683
C4	0.576	-2.111
C5	1.622	-1.185
C6	1.333	0.178
N7	-0.193	2.028
O8	-1.362	2.388
H9	-2.072	0.048
H10	-1.561	-2.415
H11	0.799	-3.175
H12	2.652	-1.526
H13	2.115	0.932

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4021	2.4051	2.7716	2.4119	1.3982	1.4415	2.2481	2.1439	3.3944	3.8578	3.3993	2.1405
C2	1.4021		1.3885	2.4177	2.8101	2.4391	2.5059	2.7314	1.0846	2.1497	3.3980	3.8955	3.4083
C3	2.4051	1.3885		1.4026	2.4323	2.7998	3.7535	4.1153	2.1720	1.0859	2.1568	3.4150	3.8847
C4	2.7716	2.4177	1.4026		1.3967	2.4112	4.2105	4.8994	3.4168	2.1589	1.0861	2.1569	3.4096
C5	2.4119	2.8101	2.4323	1.3967		1.3937	3.6908	4.6556	3.8941	3.4122	2.1529	1.0854	2.1735
C6	1.3982	2.4391	2.7998	2.4112	1.3937		2.3986	3.4854	3.4073	3.8856	3.3950	2.1554	1.0856
N7	1.4415	2.5059	3.7535	4.2105	3.6908	2.3986		1.2226	2.7293	4.6483	5.2964	4.5534	2.5552
O8	2.2481	2.7314	4.1153	4.8994	4.6556	3.4854	1.2226		2.4457	4.8070	5.9677	5.6071	3.7692
H9	2.1439	1.0846	2.1720	3.4168	3.8941	3.4073	2.7293	2.4457		2.5148	4.3154	4.9795	4.2785
H10	3.3944	2.1497	1.0859	2.1589	3.4122	3.8856	4.6483	4.8070	2.5148		2.4791	4.3061	4.9706
H11	3.8578	3.3980	2.1568	1.0861	2.1529	3.3950	5.2964	5.9677	4.3154	2.4791		2.4806	4.3119
H12	3.3993	3.8955	3.4150	2.1569	1.0854	2.1554	4.5534	5.6071	4.9795	4.3061	2.4806		2.5162
H13	2.1405	3.4083	3.8847	3.4096	2.1735	1.0856	2.5552	3.7692	4.2785	4.9706	4.3119	2.5162

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.054	C1	C2	H9	118.561
C1	C6	C5	119.514	C1	C6	H13	118.489
C1	N7	O8	114.849	C2	C1	C6	121.153
C2	C1	N7	123.583	C2	C3	C4	120.043
C2	C3	H10	120.137	C3	C2	H9	122.385
C3	C4	C5	120.668	C3	C4	H11	119.602
C4	C3	H10	119.819	C4	C5	C6	119.567
C4	C5	H12	120.158	C5	C4	H11	119.730
C5	C6	H13	121.997	C6	C1	N7	115.263
C6	C5	H12	120.274

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B3LYPultrafine/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	0.179
2	C	-0.058
3	C	-0.099
4	C	-0.066
5	C	-0.097
6	C	-0.063
7	N	-0.049
8	O	-0.286
9	H	0.119
10	H	0.103
11	H	0.102
12	H	0.102
13	H	0.113

	x	y	z	Total
	1.190	-3.551	0.000	3.745
CHELPG
AIM
ESP

	x	y	z
x	12.188	-1.736	0.000
y	-1.736	14.805	0.000
z	0.000	0.000	3.804

<r²>	249.519
(<r²>)^1/2	15.796

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: B3LYPultrafine/6-31G**

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)