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	hartrees
Energy at 0K	-360.632625
Energy at 298.15K
HF Energy	-359.450975
Nuclear repulsion energy	324.154255

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3252	3083	7.42
2	A'	3249	3080	5.28
3	A'	3239	3070	4.73
4	A'	3232	3064	4.65
5	A'	3222	3054	0.30
6	A'	1648	1562	1.17
7	A'	1639	1554	5.42
8	A'	1526	1446	13.97
9	A'	1501	1423	7.72
10	A'	1466	1389	40.42
11	A'	1451	1375	30.26
12	A'	1339	1269	7.09
13	A'	1209	1146	16.26
14	A'	1194	1132	0.64
15	A'	1151	1091	108.82
16	A'	1105	1048	4.22
17	A'	1042	988	3.18
18	A'	1004	952	0.85
19	A'	832	788	33.10
20	A'	678	643	5.30
21	A'	619	587	0.04
22	A'	446	423	1.15
23	A'	262	248	1.45
24	A"	795	754	1.38
25	A"	747	708	0.14
26	A"	701	664	25.35
27	A"	641	608	71.85
28	A"	638	604	0.36
29	A"	196	185	0.36
30	A"	60	57	0.00
31	A"	189i	179i	0.77
32	A"	200i	190i	0.31
33	A"	1753i	1661i	0.35

Atom	x (Å)	y (Å)
C1	0.000	0.592
C2	-1.055	-0.321
C3	-0.761	-1.678
C4	0.568	-2.113
C5	1.611	-1.190
C6	1.328	0.172
N7	-0.177	2.029
O8	-1.350	2.397
H9	-2.076	0.040
H10	-1.564	-2.405
H11	0.786	-3.174
H12	2.639	-1.532
H13	2.111	0.921

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3960	2.3946	2.7644	2.4028	1.3930	1.4471	2.2541	2.1481	3.3806	3.8474	3.3876	2.1363
C2	1.3960		1.3883	2.4175	2.8048	2.4342	2.5087	2.7347	1.0823	2.1445	3.3951	3.8874	3.4013
C3	2.3946	1.3883		1.3979	2.4221	2.7908	3.7524	4.1179	2.1631	1.0830	2.1516	3.4026	3.8734
C4	2.7644	2.4175	1.3979		1.3935	2.4088	4.2082	4.9013	3.4090	2.1514	1.0830	2.1510	3.4042
C5	2.4028	2.8048	2.4221	1.3935		1.3916	3.6822	4.6519	3.8868	3.3998	2.1490	1.0826	2.1694
C6	1.3930	2.4342	2.7908	2.4088	1.3916		2.3899	3.4819	3.4065	3.8737	3.3901	2.1501	1.0831
N7	1.4471	2.5087	3.7524	4.2082	3.6822	2.3899		1.2295	2.7496	4.6451	5.2909	4.5396	2.5419
O8	2.2541	2.7347	4.1179	4.9013	4.6519	3.4819	1.2295		2.4670	4.8069	5.9667	5.5992	3.7626
H9	2.1481	1.0823	2.1631	3.4090	3.8868	3.4065	2.7496	2.4670		2.4973	4.3028	4.9694	4.2784
H10	3.3806	2.1445	1.0830	2.1514	3.3998	3.8737	4.6451	4.8069	2.4973		2.4722	4.2922	4.9564
H11	3.8474	3.3951	2.1516	1.0830	2.1490	3.3901	5.2909	5.9667	4.3028	2.4722		2.4757	4.3043
H12	3.3876	3.8874	3.4026	2.1510	1.0826	2.1501	4.5396	5.5992	4.9694	4.2922	2.4757		2.5095
H13	2.1363	3.4013	3.8734	3.4042	2.1694	1.0831	2.5419	3.7626	4.2784	4.9564	4.3043	2.5095

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.637	C1	C2	H9	119.632
C1	C6	C5	119.292	C1	C6	H13	118.722
C1	N7	O8	114.490	C2	C1	C6	121.569
C2	C1	N7	123.852	C2	C3	C4	120.380
C2	C3	H10	119.892	C3	C2	H9	121.731
C3	C4	C5	120.380	C3	C4	H11	119.744
C4	C3	H10	119.727	C4	C5	C6	119.741
C4	C5	H12	120.087	C5	C4	H11	119.876
C5	C6	H13	121.986	C6	C1	N7	114.579
C6	C5	H12	120.172

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: MP2/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: MP2/TZVP

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)