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	hartrees
Energy at 0K	-359.053752
Energy at 298.15K
HF Energy	-358.782900
Nuclear repulsion energy	321.629276

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3255	3255	4.15
2	A'	3243	3243	6.50
3	A'	3232	3232	7.19
4	A'	3224	3224	5.20
5	A'	3213	3213	0.35
6	A'	1622	1622	2.55
7	A'	1614	1614	13.99
8	A'	1532	1532	3.61
9	A'	1516	1516	12.09
10	A'	1383	1383	2.53
11	A'	1341	1341	8.99
12	A'	1237	1237	0.70
13	A'	1233	1233	1.31
14	A'	1219	1219	16.31
15	A'	1113	1113	60.96
16	A'	1108	1108	59.49
17	A'	1052	1052	16.70
18	A'	1029	1029	0.97
19	A'	798	798	34.21
20	A'	670	670	13.10
21	A'	653	653	0.05
22	A'	449	449	0.72
23	A'	264	264	2.45
24	A"	1046	1046	2.16
25	A"	1025	1025	0.20
26	A"	990	990	6.61
27	A"	895	895	0.01
28	A"	802	802	56.09
29	A"	725	725	40.32
30	A"	494	494	3.52
31	A"	436	436	0.02
32	A"	256	256	0.13
33	A"	132	132	0.02

Atom	x (Å)	y (Å)
C1	0.000	0.604
C2	-1.021	-0.353
C3	-0.692	-1.705
C4	0.657	-2.096
C5	1.675	-1.135
C6	1.343	0.222
N7	-0.256	2.044
O8	-1.524	2.315
H9	-2.042	0.002
H10	-1.472	-2.455
H11	0.911	-3.149
H12	2.712	-1.441
H13	2.103	0.993

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3993	2.4107	2.7795	2.4143	1.3966	1.4618	2.2906	2.1288	3.3953	3.8624	3.3974	2.1387
C2	1.3993		1.3915	2.4197	2.8064	2.4329	2.5153	2.7143	1.0807	2.1501	3.3986	3.8886	3.4014
C3	2.4107	1.3915		1.4046	2.4341	2.8028	3.7737	4.1046	2.1758	1.0826	2.1575	3.4145	3.8846
C4	2.7795	2.4197	1.4046		1.3999	2.4179	4.2395	4.9206	3.4182	2.1596	1.0829	2.1571	3.4108
C5	2.4143	2.8064	2.4341	1.3999		1.3968	3.7189	4.7040	3.8860	3.4127	2.1541	1.0822	2.1703
C6	1.3966	2.4329	2.8028	2.4179	1.3968		2.4241	3.5495	3.3921	3.8853	3.3988	2.1546	1.0823
N7	1.4618	2.5153	3.7737	4.2395	3.7189	2.4241		1.2962	2.7124	4.6600	5.3222	4.5781	2.5829
O8	2.2906	2.7143	4.1046	4.9206	4.7040	3.5495	1.2962		2.3702	4.7697	5.9816	5.6616	3.8604
H9	2.1288	1.0807	2.1758	3.4182	3.8860	3.3921	2.7124	2.3702		2.5215	4.3180	4.9682	4.2617
H10	3.3953	2.1501	1.0826	2.1596	3.4127	3.8853	4.6600	4.7697	2.5215		2.4826	4.3059	4.9672
H11	3.8624	3.3986	2.1575	1.0829	2.1541	3.3988	5.3222	5.9816	4.3180	2.4826		2.4821	4.3100
H12	3.3974	3.8886	3.4145	2.1571	1.0822	2.1546	4.5781	5.6616	4.9682	4.3059	2.4821		2.5093
H13	2.1387	3.4014	3.8846	3.4108	2.1703	1.0823	2.5829	3.8604	4.2617	4.9672	4.3100	2.5093

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.491	C1	C2	H9	117.699
C1	C6	C5	119.602	C1	C6	H13	118.714
C1	N7	O8	112.165	C2	C1	C6	120.956
C2	C1	N7	123.059	C2	C3	C4	119.850
C2	C3	H10	120.184	C3	C2	H9	122.810
C3	C4	C5	120.437	C3	C4	H11	119.744
C4	C3	H10	119.966	C4	C5	C6	119.665
C4	C5	H12	120.155	C5	C4	H11	119.819
C5	C6	H13	121.684	C6	C1	N7	115.986
C6	C5	H12	120.180

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B2PLYP=FULLultrafine/3-21G

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/3-21G

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)