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	hartrees
Energy at 0K	-360.947082
Energy at 298.15K
HF Energy	-360.677413
Nuclear repulsion energy	321.298043

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3248	3248	9.59
2	A'	3243	3243	9.81
3	A'	3232	3232	10.94
4	A'	3224	3224	8.33
5	A'	3211	3211	0.63
6	A'	1649	1649	6.99
7	A'	1640	1640	14.64
8	A'	1536	1536	1.57
9	A'	1518	1518	12.12
10	A'	1394	1394	7.38
11	A'	1381	1381	7.32
12	A'	1329	1329	97.25
13	A'	1234	1234	4.18
14	A'	1229	1229	1.09
15	A'	1162	1162	148.29
16	A'	1120	1120	4.08
17	A'	1054	1054	5.58
18	A'	1033	1033	2.09
19	A'	833	833	25.31
20	A'	682	682	13.86
21	A'	643	643	0.11
22	A'	457	457	0.22
23	A'	258	258	2.66
24	A"	993	993	0.07
25	A"	988	988	0.13
26	A"	956	956	4.07
27	A"	875	875	0.00
28	A"	778	778	78.75
29	A"	680	680	13.94
30	A"	480	480	1.69
31	A"	423	423	0.00
32	A"	254	254	0.56
33	A"	122	122	0.17

Atom	x (Å)	y (Å)
C1	0.000	0.599
C2	-1.051	-0.336
C3	-0.745	-1.699
C4	0.600	-2.120
C5	1.643	-1.179
C6	1.342	0.188
N7	-0.200	2.031
O8	-1.417	2.403
H9	-2.074	0.023
H10	-1.542	-2.435
H11	0.830	-3.180
H12	2.675	-1.511
H13	2.118	0.947

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4073	2.4156	2.7844	2.4210	1.4037	1.4458	2.2938	2.1529	3.4034	3.8697	3.4074	2.1463
C2	1.4073		1.3964	2.4304	2.8227	2.4504	2.5156	2.7637	1.0841	2.1552	3.4102	3.9072	3.4192
C3	2.4156	1.3964		1.4090	2.4432	2.8137	3.7693	4.1565	2.1749	1.0849	2.1626	3.4250	3.8980
C4	2.7844	2.4304	1.4090		1.4042	2.4246	4.2273	4.9521	3.4264	2.1645	1.0853	2.1627	3.4218
C5	2.4210	2.8227	2.4432	1.4042		1.4003	3.7018	4.7110	3.9063	3.4228	2.1595	1.0845	2.1786
C6	1.4037	2.4504	2.8137	2.4246	1.4003		2.4032	3.5380	3.4206	3.8986	3.4073	2.1599	1.0849
N7	1.4458	2.5156	3.7693	4.2273	3.7018	2.4032		1.2720	2.7468	4.6631	5.3124	4.5625	2.5595
O8	2.2938	2.7637	4.1565	4.9521	4.7110	3.5380	1.2720		2.4696	4.8397	6.0187	5.6627	3.8231
H9	2.1529	1.0841	2.1749	3.4264	3.9063	3.4206	2.7468	2.4696		2.5147	4.3239	4.9909	4.2929
H10	3.4034	2.1552	1.0849	2.1645	3.4228	3.8986	4.6631	4.8397	2.5147		2.4865	4.3167	4.9829
H11	3.8697	3.4102	2.1626	1.0853	2.1595	3.4073	5.3124	6.0187	4.3239	2.4865		2.4875	4.3233
H12	3.4074	3.9072	3.4250	2.1627	1.0845	2.1599	4.5625	5.6627	4.9909	4.3167	2.4875		2.5204
H13	2.1463	3.4192	3.8980	3.4218	2.1786	1.0849	2.5595	3.8231	4.2929	4.9829	4.3233	2.5204

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.984	C1	C2	H9	119.001
C1	C6	C5	119.402	C1	C6	H13	118.627
C1	N7	O8	114.976	C2	C1	C6	121.318
C2	C1	N7	123.695	C2	C3	C4	120.069
C2	C3	H10	120.062	C3	C2	H9	122.015
C3	C4	C5	120.566	C3	C4	H11	119.665
C4	C3	H10	119.870	C4	C5	C6	119.662
C4	C5	H12	120.132	C5	C4	H11	119.769
C5	C6	H13	121.971	C6	C1	N7	114.988
C6	C5	H12	120.207

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B2PLYP=FULLultrafine/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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All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: B2PLYP=FULLultrafine/6-31G

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)