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	hartrees
Energy at 0K	-360.517764
Energy at 298.15K
HF Energy	-359.363193
Nuclear repulsion energy	324.068061

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3314	3083	4.17
2	A'	3305	3075	9.16
3	A'	3295	3066	9.11
4	A'	3287	3059	6.02
5	A'	3277	3049	0.36
6	A'	1725	1605	44.48
7	A'	1698	1580	0.83
8	A'	1672	1556	87.41
9	A'	1556	1448	2.64
10	A'	1531	1424	13.56
11	A'	1373	1278	5.06
12	A'	1354	1259	14.11
13	A'	1236	1150	25.66
14	A'	1206	1122	1.70
15	A'	1188	1105	83.75
16	A'	1124	1046	2.65
17	A'	1063	989	3.09
18	A'	1029	958	0.82
19	A'	850	791	26.36
20	A'	690	642	9.13
21	A'	631	587	0.04
22	A'	457	425	0.57
23	A'	267	249	1.77
24	A"	941	876	0.00
25	A"	927	862	1.08
26	A"	901	838	1.06
27	A"	850	791	0.05
28	A"	744	692	106.98
29	A"	447	416	0.98
30	A"	419	390	1.04
31	A"	392	364	0.06
32	A"	237	220	0.18
33	A"	86	80	0.03

Atom	x (Å)	y (Å)
C1	0.000	0.596
C2	-1.059	-0.321
C3	-0.762	-1.680
C4	0.572	-2.115
C5	1.616	-1.190
C6	1.330	0.178
N7	-0.186	2.033
O8	-1.349	2.389
H9	-2.077	0.036
H10	-1.563	-2.406
H11	0.790	-3.173
H12	2.642	-1.529
H13	2.114	0.922

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4012	2.4010	2.7709	2.4091	1.3947	1.4482	2.2435	2.1513	3.3848	3.8516	3.3908	2.1391
C2	1.4012		1.3909	2.4238	2.8126	2.4407	2.5107	2.7261	1.0793	2.1446	3.3987	3.8928	3.4078
C3	2.4010	1.3909		1.4030	2.4288	2.7986	3.7575	4.1116	2.1621	1.0805	2.1537	3.4077	3.8788
C4	2.7709	2.4238	1.4030		1.3955	2.4150	4.2162	4.8965	3.4121	2.1544	1.0807	2.1517	3.4059
C5	2.4091	2.8126	2.4288	1.3955		1.3973	3.6924	4.6478	3.8917	3.4041	2.1488	1.0802	2.1694
C6	1.3947	2.4407	2.7986	2.4150	1.3973		2.3958	3.4739	3.4104	3.8791	3.3945	2.1526	1.0806
N7	1.4482	2.5107	3.7575	4.2162	3.6924	2.3958		1.2162	2.7500	4.6473	5.2967	4.5478	2.5545
O8	2.2435	2.7261	4.1116	4.8965	4.6478	3.4739	1.2162		2.4633	4.7999	5.9595	5.5927	3.7611
H9	2.1513	1.0793	2.1621	3.4121	3.8917	3.4104	2.7500	2.4633		2.4955	4.3035	4.9719	4.2838
H10	3.3848	2.1446	1.0805	2.1544	3.4041	3.8791	4.6473	4.7999	2.4955		2.4749	4.2955	4.9593
H11	3.8516	3.3987	2.1537	1.0807	2.1488	3.3945	5.2967	5.9595	4.3035	2.4749		2.4768	4.3038
H12	3.3908	3.8928	3.4077	2.1517	1.0802	2.1526	4.5478	5.5927	4.9719	4.2955	2.4768		2.5067
H13	2.1391	3.4078	3.8788	3.4059	2.1694	1.0806	2.5545	3.7611	4.2838	4.9593	4.3038	2.5067

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.618	C1	C2	H9	119.733
C1	C6	C5	119.277	C1	C6	H13	119.038
C1	N7	O8	114.425	C2	C1	C6	121.613
C2	C1	N7	123.547	C2	C3	C4	120.349
C2	C3	H10	119.876	C3	C2	H9	121.649
C3	C4	C5	120.436	C3	C4	H11	119.693
C4	C3	H10	119.775	C4	C5	C6	119.708
C4	C5	H12	120.186	C5	C4	H11	119.871
C5	C6	H13	121.685	C6	C1	N7	114.840
C6	C5	H12	120.106

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: MP3/6-31+G**

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: MP3/6-31+G**

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)