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	hartrees
Energy at 0K	-359.049658
Energy at 298.15K
HF Energy	-358.782895
Nuclear repulsion energy	321.614797

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3255	3255	4.19
2	A'	3243	3243	6.50
3	A'	3232	3232	7.20
4	A'	3225	3225	5.21
5	A'	3213	3213	0.35
6	A'	1622	1622	2.57
7	A'	1614	1614	13.96
8	A'	1532	1532	3.61
9	A'	1516	1516	12.08
10	A'	1383	1383	2.53
11	A'	1341	1341	8.99
12	A'	1236	1236	0.68
13	A'	1233	1233	1.28
14	A'	1219	1219	16.32
15	A'	1113	1113	61.52
16	A'	1108	1108	59.02
17	A'	1052	1052	16.65
18	A'	1029	1029	1.02
19	A'	798	798	34.16
20	A'	671	671	13.14
21	A'	653	653	0.05
22	A'	449	449	0.72
23	A'	264	264	2.46
24	A"	1045	1045	2.21
25	A"	1024	1024	0.16
26	A"	989	989	6.50
27	A"	894	894	0.01
28	A"	802	802	55.89
29	A"	725	725	40.59
30	A"	494	494	3.55
31	A"	436	436	0.02
32	A"	256	256	0.13
33	A"	133	133	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	-1.473	-2.455
H11	0.911	-3.149
H12	2.712	-1.442
H13	2.103	0.993

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3994	2.4109	2.7796	2.4143	1.3966	1.4619	2.2907	2.1289	3.3955	3.8626	3.3976	2.1388
C2	1.3994		1.3916	2.4198	2.8065	2.4331	2.5155	2.7146	1.0807	2.1502	3.3987	3.8887	3.4016
C3	2.4109	1.3916		1.4047	2.4342	2.8030	3.7740	4.1050	2.1759	1.0826	2.1576	3.4146	3.8848
C4	2.7796	2.4198	1.4047		1.4000	2.4181	4.2396	4.9208	3.4184	2.1597	1.0829	2.1571	3.4110
C5	2.4143	2.8065	2.4342	1.4000		1.3968	3.7190	4.7041	3.8861	3.4129	2.1542	1.0823	2.1704
C6	1.3966	2.4331	2.8030	2.4181	1.3968		2.4241	3.5496	3.3923	3.8856	3.3990	2.1547	1.0823
N7	1.4619	2.5155	3.7740	4.2396	3.7190	2.4241		1.2962	2.7125	4.6603	5.3224	4.5782	2.5830
O8	2.2907	2.7146	4.1050	4.9208	4.7041	3.5496	1.2962		2.3704	4.7701	5.9819	5.6618	3.8605
H9	2.1289	1.0807	2.1759	3.4184	3.8861	3.3923	2.7125	2.3704		2.5217	4.3182	4.9684	4.2619
H10	3.3955	2.1502	1.0826	2.1597	3.4129	3.8856	4.6603	4.7701	2.5217		2.4828	4.3061	4.9674
H11	3.8626	3.3987	2.1576	1.0829	2.1542	3.3990	5.3224	5.9819	4.3182	2.4828		2.4820	4.3101
H12	3.3976	3.8887	3.4146	2.1571	1.0823	2.1547	4.5782	5.6618	4.9684	4.3061	2.4820		2.5094
H13	2.1388	3.4016	3.8848	3.4110	2.1704	1.0823	2.5830	3.8605	4.2619	4.9674	4.3101	2.5094

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.493	C1	C2	H9	117.693
C1	C6	C5	119.598	C1	C6	H13	118.719
C1	N7	O8	112.167	C2	C1	C6	120.957
C2	C1	N7	123.064	C2	C3	C4	119.845
C2	C3	H10	120.184	C3	C2	H9	122.813
C3	C4	C5	120.439	C3	C4	H11	119.744
C4	C3	H10	119.971	C4	C5	C6	119.668
C4	C5	H12	120.149	C5	C4	H11	119.817
C5	C6	H13	121.683	C6	C1	N7	115.980
C6	C5	H12	120.182

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	C	0.147
2	C	-0.163
3	C	-0.197
4	C	-0.177
5	C	-0.197
6	C	-0.154
7	N	-0.092
8	O	-0.248
9	H	0.227
10	H	0.210
11	H	0.210
12	H	0.210
13	H	0.224

	x	y	z	Total
	1.259	-3.293	0.000	3.526
CHELPG
AIM
ESP

	x	y	z
x	11.544	-1.748	0.000
y	-1.748	13.281	0.000
z	0.000	0.000	2.700

<r²>	251.996
(<r²>)^1/2	15.874

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: B2PLYP/3-21G

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)