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	hartrees
Energy at 0K	-361.350692
Energy at 298.15K
HF Energy	-360.916139
Nuclear repulsion energy	324.604884

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3232	3232	6.92
2	A'	3228	3228	6.96
3	A'	3218	3218	5.87
4	A'	3212	3212	5.25
5	A'	3201	3201	0.44
6	A'	1642	1642	1.96
7	A'	1639	1639	1.67
8	A'	1543	1543	84.97
9	A'	1507	1507	14.25
10	A'	1477	1477	91.51
11	A'	1376	1376	15.42
12	A'	1347	1347	10.00
13	A'	1207	1207	10.51
14	A'	1195	1195	1.31
15	A'	1133	1133	157.00
16	A'	1104	1104	5.30
17	A'	1041	1041	4.85
18	A'	1018	1018	2.07
19	A'	832	832	39.96
20	A'	683	683	9.66
21	A'	627	627	0.13
22	A'	448	448	1.34
23	A'	260	260	1.88
24	A"	890	890	0.32
25	A"	877	877	0.94
26	A"	847	847	0.07
27	A"	825	825	0.00
28	A"	727	727	93.63
29	A"	410	410	0.91
30	A"	372	372	0.00
31	A"	231	231	0.28
32	A"	99	99	0.06
33	A"	756i	756i	0.05

Atom	x (Å)	y (Å)
C1	0.000	0.593
C2	-1.053	-0.324
C3	-0.760	-1.678
C4	0.569	-2.109
C5	1.613	-1.188
C6	1.327	0.172
N7	-0.186	2.024
O8	-1.348	2.397
H9	-2.071	0.040
H10	-1.561	-2.405
H11	0.788	-3.169
H12	2.639	-1.529
H13	2.109	0.920

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3965	2.3953	2.7620	2.4028	1.3924	1.4430	2.2516	2.1432	3.3805	3.8438	3.3863	2.1340
C2	1.3965		1.3852	2.4121	2.8018	2.4312	2.5035	2.7372	1.0809	2.1422	3.3883	3.8830	3.3977
C3	2.3953	1.3852		1.3978	2.4229	2.7896	3.7468	4.1173	2.1607	1.0816	2.1493	3.4020	3.8708
C4	2.7620	2.4121	1.3978		1.3918	2.4043	4.2020	4.8972	3.4042	2.1508	1.0818	2.1490	3.3983
C5	2.4028	2.8018	2.4229	1.3918		1.3900	3.6814	4.6493	3.8824	3.3990	2.1455	1.0812	2.1659
C6	1.3924	2.4312	2.7896	2.4043	1.3900		2.3913	3.4792	3.4003	3.8711	3.3844	2.1483	1.0818
N7	1.4430	2.5035	3.7468	4.2020	3.6814	2.3913		1.2205	2.7368	4.6382	5.2836	4.5391	2.5462
O8	2.2516	2.7372	4.1173	4.8972	4.6493	3.4792	1.2205		2.4654	4.8070	5.9616	5.5952	3.7588
H9	2.1432	1.0809	2.1607	3.4042	3.8824	3.4003	2.7368	2.4654		2.4978	4.2975	4.9636	4.2710
H10	3.3805	2.1422	1.0816	2.1508	3.3990	3.8711	4.6382	4.8070	2.4978		2.4701	4.2899	4.9524
H11	3.8438	3.3883	2.1493	1.0818	2.1455	3.3844	5.2836	5.9616	4.2975	2.4701		2.4723	4.2971
H12	3.3863	3.8830	3.4020	2.1490	1.0812	2.1483	4.5391	5.5952	4.9636	4.2899	2.4723		2.5061
H13	2.1340	3.3977	3.8708	3.3983	2.1659	1.0818	2.5462	3.7588	4.2710	4.9524	4.2971	2.5061

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.880	C1	C2	H9	119.238
C1	C6	C5	119.444	C1	C6	H13	118.667
C1	N7	O8	115.175	C2	C1	C6	121.331
C2	C1	N7	123.682	C2	C3	C4	120.161
C2	C3	H10	120.048	C3	C2	H9	121.882
C3	C4	C5	120.582	C3	C4	H11	119.635
C4	C3	H10	119.791	C4	C5	C6	119.602
C4	C5	H12	120.157	C5	C4	H11	119.782
C5	C6	H13	121.890	C6	C1	N7	114.987
C6	C5	H12	120.241

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B2PLYP=FULLultrafine/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: B2PLYP=FULLultrafine/TZVP

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)