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	hartrees
Energy at 0K	-360.499959
Energy at 298.15K
HF Energy	-359.358548
Nuclear repulsion energy	323.119701

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3284	3089	6.39
2	A'	3279	3085	7.53
3	A'	3270	3076	6.26
4	A'	3263	3069	4.63
5	A'	3253	3060	0.33
6	A'	1663	1564	1.07
7	A'	1656	1557	8.52
8	A'	1535	1444	5.82
9	A'	1511	1421	6.73
10	A'	1485	1397	6.16
11	A'	1462	1375	83.36
12	A'	1350	1270	7.92
13	A'	1222	1150	31.70
14	A'	1204	1132	0.68
15	A'	1171	1101	104.17
16	A'	1113	1047	3.74
17	A'	1049	987	4.29
18	A'	1016	956	1.53
19	A'	839	789	29.27
20	A'	677	637	7.21
21	A'	620	584	0.03
22	A'	449	422	0.90
23	A'	261	245	1.57
24	A"	915	861	0.01
25	A"	903	849	0.77
26	A"	881	829	0.85
27	A"	829	780	0.07
28	A"	729	686	109.10
29	A"	425	399	1.88
30	A"	387	364	0.00
31	A"	332	312	0.00
32	A"	227	214	0.38
33	A"	79	74	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.596
C2	-1.060	-0.322
C3	-0.761	-1.682
C4	0.573	-2.117
C5	1.620	-1.190
C6	1.335	0.178
N7	-0.177	2.028
O8	-1.365	2.397
H9	-2.080	0.039
H10	-1.563	-2.410
H11	0.793	-3.178
H12	2.648	-1.531
H13	2.118	0.926

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4020	2.4025	2.7734	2.4112	1.3990	1.4426	2.2602	2.1531	3.3886	3.8565	3.3961	2.1432
C2	1.4020		1.3930	2.4269	2.8167	2.4460	2.5101	2.7363	1.0822	2.1483	3.4042	3.8993	3.4137
C3	2.4025	1.3930		1.4035	2.4316	2.8024	3.7561	4.1244	2.1687	1.0830	2.1565	3.4121	3.8850
C4	2.7734	2.4269	1.4035		1.3987	2.4179	4.2125	4.9133	3.4189	2.1565	1.0831	2.1556	3.4130
C5	2.4112	2.8167	2.4316	1.3987		1.3966	3.6852	4.6668	3.8985	3.4092	2.1536	1.0827	2.1737
C6	1.3990	2.4460	2.8024	2.4179	1.3966		2.3894	3.4955	3.4175	3.8853	3.3990	2.1544	1.0832
N7	1.4426	2.5101	3.7561	4.2125	3.6852	2.3894		1.2446	2.7525	4.6497	5.2953	4.5432	2.5452
O8	2.2602	2.7363	4.1244	4.9133	4.6668	3.4955	1.2446		2.4641	4.8117	5.9784	5.6154	3.7809
H9	2.1531	1.0822	2.1687	3.4189	3.8985	3.4175	2.7525	2.4641		2.5033	4.3129	4.9812	4.2902
H10	3.3886	2.1483	1.0830	2.1565	3.4092	3.8853	4.6497	4.8117	2.5033		2.4778	4.3016	4.9680
H11	3.8565	3.4042	2.1565	1.0831	2.1536	3.3990	5.2953	5.9784	4.3129	2.4778		2.4807	4.3128
H12	3.3961	3.8993	3.4121	2.1556	1.0827	2.1544	4.5432	5.6154	4.9812	4.3016	2.4807		2.5136
H13	2.1432	3.4137	3.8850	3.4130	2.1737	1.0832	2.5452	3.7809	4.2902	4.9680	4.3128	2.5136

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.532	C1	C2	H9	119.609
C1	C6	C5	119.194	C1	C6	H13	118.857
C1	N7	O8	114.311	C2	C1	C6	121.682
C2	C1	N7	123.864	C2	C3	C4	120.419
C2	C3	H10	119.847	C3	C2	H9	121.859
C3	C4	C5	120.405	C3	C4	H11	119.733
C4	C3	H10	119.734	C4	C5	C6	119.768
C4	C5	H12	120.085	C5	C4	H11	119.861
C5	C6	H13	121.949	C6	C1	N7	114.454
C6	C5	H12	120.147

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: MP2/6-31+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: MP2/6-31+G**

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)