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	hartrees
Energy at 0K	-360.802290
Energy at 298.15K
HF Energy	-359.453888
Nuclear repulsion energy	324.590805

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3252	3081	4.66
2	A'	3244	3073	9.12
3	A'	3234	3064	9.44
4	A'	3226	3056	6.04
5	A'	3214	3046	0.29
6	A'	1679	1591	3.80
7	A'	1675	1587	1.29
8	A'	1622	1537	111.78
9	A'	1535	1454	2.70
10	A'	1511	1431	16.39
11	A'	1358	1287	5.29
12	A'	1314	1245	12.25
13	A'	1216	1152	6.03
14	A'	1191	1129	2.12
15	A'	1156	1095	91.56
16	A'	1112	1053	3.09
17	A'	1051	996	1.59
18	A'	1015	962	0.26
19	A'	834	790	31.26
20	A'	684	648	6.59
21	A'	627	595	0.04
22	A'	448	425	0.90
23	A'	265	251	1.68
24	A"	820	777	0.79
25	A"	797	755	0.14
26	A"	756	716	5.27
27	A"	716	679	0.02
28	A"	683	648	90.11
29	A"	239	226	0.22
30	A"	228	216	0.00
31	A"	203	192	0.11
32	A"	67	64	0.03
33	A"	1501i	1423i	0.04

Atom	x (Å)	y (Å)
C1	0.000	0.591
C2	-1.052	-0.325
C3	-0.756	-1.680
C4	0.573	-2.111
C5	1.614	-1.187
C6	1.325	0.175
N7	-0.192	2.036
O8	-1.349	2.391
H9	-2.072	0.031
H10	-1.557	-2.408
H11	0.793	-3.171
H12	2.641	-1.525
H13	2.108	0.922

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3946	2.3937	2.7619	2.4012	1.3887	1.4578	2.2495	2.1466	3.3789	3.8442	3.3843	2.1338
C2	1.3946		1.3871	2.4146	2.8014	2.4288	2.5125	2.7323	1.0809	2.1432	3.3915	3.8832	3.3969
C3	2.3937	1.3871		1.3977	2.4207	2.7882	3.7588	4.1142	2.1589	1.0821	2.1501	3.4013	3.8700
C4	2.7619	2.4146	1.3977		1.3911	2.4064	4.2169	4.8952	3.4041	2.1513	1.0823	2.1495	3.3992
C5	2.4012	2.8014	2.4207	1.3911		1.3927	3.6947	4.6455	3.8822	3.3977	2.1461	1.0817	2.1667
C6	1.3887	2.4288	2.7882	2.4064	1.3927		2.4010	3.4727	3.4004	3.8703	3.3876	2.1501	1.0822
N7	1.4578	2.5125	3.7588	4.2169	3.6947	2.4010		1.2098	2.7484	4.6487	5.2990	4.5507	2.5556
O8	2.2495	2.7323	4.1142	4.8952	4.6455	3.4727	1.2098		2.4684	4.8034	5.9600	5.5907	3.7558
H9	2.1466	1.0809	2.1589	3.4041	3.8822	3.4004	2.7484	2.4684		2.4927	4.2970	4.9639	4.2741
H10	3.3789	2.1432	1.0821	2.1513	3.3977	3.8703	4.6487	4.8034	2.4927		2.4715	4.2906	4.9520
H11	3.8442	3.3915	2.1501	1.0823	2.1461	3.3876	5.2990	5.9600	4.2970	2.4715		2.4744	4.2986
H12	3.3843	3.8832	3.4013	2.1495	1.0817	2.1501	4.5507	5.5907	4.9639	4.2906	2.4744		2.5046
H13	2.1338	3.3969	3.8700	3.3992	2.1667	1.0822	2.5556	3.7558	4.2741	4.9520	4.2986	2.5046

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.751	C1	C2	H9	119.714
C1	C6	C5	119.381	C1	C6	H13	118.921
C1	N7	O8	114.650	C2	C1	C6	121.533
C2	C1	N7	123.470	C2	C3	C4	120.243
C2	C3	H10	119.949	C3	C2	H9	121.535
C3	C4	C5	120.456	C3	C4	H11	119.685
C4	C3	H10	119.807	C4	C5	C6	119.636
C4	C5	H12	120.221	C5	C4	H11	119.859
C5	C6	H13	121.698	C6	C1	N7	114.997
C6	C5	H12	120.143

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: CCSD=FULL/TZVP

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: CCSD=FULL/TZVP

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)