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	hartrees
Energy at 0K	-361.275660
Energy at 298.15K
HF Energy	-360.826301
Nuclear repulsion energy	324.809065

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3243	3243	4.72
2	A'	3237	3237	7.43
3	A'	3227	3227	6.81
4	A'	3220	3220	5.56
5	A'	3209	3209	0.44
6	A'	1644	1644	0.91
7	A'	1641	1641	0.84
8	A'	1557	1557	114.88
9	A'	1502	1502	10.93
10	A'	1482	1482	45.49
11	A'	1389	1389	12.90
12	A'	1335	1335	6.92
13	A'	1205	1205	20.58
14	A'	1189	1189	0.61
15	A'	1142	1142	125.34
16	A'	1098	1098	4.73
17	A'	1040	1040	2.82
18	A'	1016	1016	0.75
19	A'	836	836	30.44
20	A'	680	680	7.93
21	A'	619	619	0.04
22	A'	447	447	0.80
23	A'	259	259	2.11
24	A"	1014	1014	0.77
25	A"	991	991	0.06
26	A"	969	969	3.40
27	A"	883	883	0.00
28	A"	795	795	42.94
29	A"	708	708	17.39
30	A"	483	483	0.97
31	A"	423	423	0.00
32	A"	252	252	0.43
33	A"	115	115	0.07

Atom	x (Å)	y (Å)
C1	0.000	0.596
C2	-1.049	-0.325
C3	-0.753	-1.679
C4	0.579	-2.104
C5	1.620	-1.178
C6	1.329	0.181
N7	-0.197	2.022
O8	-1.365	2.376
H9	-2.065	0.046
H10	-1.551	-2.409
H11	0.803	-3.164
H12	2.648	-1.516
H13	2.106	0.935

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3963	2.3960	2.7615	2.4031	1.3923	1.4393	2.2429	2.1373	3.3825	3.8446	3.3878	2.1328
C2	1.3963		1.3855	2.4117	2.8025	2.4314	2.4972	2.7193	1.0818	2.1440	3.3891	3.8848	3.3973
C3	2.3960	1.3855		1.3983	2.4249	2.7913	3.7421	4.1003	2.1673	1.0828	2.1504	3.4049	3.8733
C4	2.7615	2.4117	1.3983		1.3926	2.4047	4.1983	4.8835	3.4083	2.1527	1.0831	2.1508	3.4009
C5	2.4031	2.8025	2.4249	1.3926		1.3904	3.6804	4.6418	3.8836	3.4021	2.1469	1.0823	2.1689
C6	1.3923	2.4314	2.7913	2.4047	1.3904		2.3910	3.4750	3.3969	3.8740	3.3859	2.1500	1.0827
N7	1.4393	2.4972	3.7421	4.1983	3.6804	2.3910		1.2209	2.7195	4.6340	5.2812	4.5404	2.5459
O8	2.2429	2.7193	4.1003	4.8835	4.6418	3.4750	1.2209		2.4324	4.7887	5.9485	5.5909	3.7580
H9	2.1373	1.0818	2.1673	3.4083	3.8836	3.3969	2.7195	2.4324		2.5087	4.3043	4.9659	4.2646
H10	3.3825	2.1440	1.0828	2.1527	3.4021	3.8740	4.6340	4.7887	2.5087		2.4719	4.2938	4.9560
H11	3.8446	3.3891	2.1504	1.0831	2.1469	3.3859	5.2812	5.9485	4.3043	2.4719		2.4740	4.3012
H12	3.3878	3.8848	3.4049	2.1508	1.0823	2.1500	4.5404	5.5909	4.9659	4.2938	2.4740		2.5111
H13	2.1328	3.3973	3.8733	3.4009	2.1689	1.0827	2.5459	3.7580	4.2646	4.9560	4.3012	2.5111

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.929	C1	C2	H9	118.640
C1	C6	C5	119.440	C1	C6	H13	118.487
C1	N7	O8	114.693	C2	C1	C6	121.362
C2	C1	N7	123.431	C2	C3	C4	120.066
C2	C3	H10	120.098	C3	C2	H9	122.431
C3	C4	C5	120.654	C3	C4	H11	119.596
C4	C3	H10	119.835	C4	C5	C6	119.549
C4	C5	H12	120.171	C5	C4	H11	119.750
C5	C6	H13	122.073	C6	C1	N7	115.206
C6	C5	H12	120.280

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

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=FULL/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)