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	hartrees
Energy at 0K	-360.679091
Energy at 298.15K
HF Energy	-359.373937
Nuclear repulsion energy	324.397340

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3263	3082	4.49
2	A'	3259	3078	3.07
3	A'	3249	3069	2.47
4	A'	3243	3063	3.52
5	A'	3232	3053	0.26
6	A'	1646	1555	1.50
7	A'	1635	1544	5.47
8	A'	1527	1442	31.61
9	A'	1496	1413	4.12
10	A'	1477	1395	10.86
11	A'	1472	1390	43.16
12	A'	1327	1254	5.77
13	A'	1211	1143	35.25
14	A'	1188	1123	0.35
15	A'	1157	1093	78.73
16	A'	1098	1037	4.57
17	A'	1041	983	3.30
18	A'	1008	952	0.72
19	A'	836	790	25.91
20	A'	674	637	4.99
21	A'	609	575	0.00
22	A'	443	419	0.70
23	A'	259	244	1.80
24	A"	988	933	0.55
25	A"	972	918	0.02
26	A"	947	894	4.03
27	A"	876	827	0.00
28	A"	779	736	59.84
29	A"	681	643	7.30
30	A"	473	447	1.25
31	A"	413	390	0.00
32	A"	246	232	0.48
33	A"	102	96	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.596
C2	-1.052	-0.322
C3	-0.754	-1.678
C4	0.578	-2.107
C5	1.621	-1.179
C6	1.331	0.183
N7	-0.189	2.025
O8	-1.369	2.372
H9	-2.070	0.048
H10	-1.554	-2.409
H11	0.801	-3.167
H12	2.650	-1.518
H13	2.108	0.938

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3963	2.3957	2.7636	2.4035	1.3936	1.4413	2.2428	2.1418	3.3827	3.8477	3.3896	2.1359
C2	1.3963		1.3890	2.4177	2.8071	2.4362	2.5000	2.7126	1.0830	2.1464	3.3962	3.8905	3.4025
C3	2.3957	1.3890		1.3992	2.4260	2.7944	3.7456	4.0971	2.1709	1.0838	2.1529	3.4069	3.8776
C4	2.7636	2.4177	1.3992		1.3950	2.4099	4.2019	4.8840	3.4143	2.1540	1.0840	2.1531	3.4075
C5	2.4035	2.8071	2.4260	1.3950		1.3924	3.6797	4.6423	3.8895	3.4046	2.1505	1.0835	2.1728
C6	1.3936	2.4362	2.7944	2.4099	1.3924		2.3883	3.4762	3.4041	3.8782	3.3919	2.1522	1.0839
N7	1.4413	2.5000	3.7456	4.2019	3.6797	2.3883		1.2297	2.7289	4.6386	5.2857	4.5400	2.5416
O8	2.2428	2.7126	4.0971	4.8840	4.6423	3.4762	1.2297		2.4282	4.7846	5.9497	5.5933	3.7614
H9	2.1418	1.0830	2.1709	3.4143	3.8895	3.4041	2.7289	2.4282		2.5100	4.3108	4.9730	4.2725
H10	3.3827	2.1464	1.0838	2.1540	3.4046	3.8782	4.6386	4.7846	2.5100		2.4747	4.2971	4.9614
H11	3.8477	3.3962	2.1529	1.0840	2.1505	3.3919	5.2857	5.9497	4.3108	2.4747		2.4772	4.3087
H12	3.3896	3.8905	3.4069	2.1531	1.0835	2.1522	4.5400	5.5933	4.9730	4.2971	2.4772		2.5153
H13	2.1359	3.4025	3.8776	3.4075	2.1728	1.0839	2.5416	3.7614	4.2725	4.9614	4.3087	2.5153

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.660	C1	C2	H9	118.973
C1	C6	C5	119.244	C1	C6	H13	118.576
C1	N7	O8	113.978	C2	C1	C6	121.674
C2	C1	N7	123.532	C2	C3	C4	120.251
C2	C3	H10	119.950	C3	C2	H9	122.366
C3	C4	C5	120.506	C3	C4	H11	119.686
C4	C3	H10	119.800	C4	C5	C6	119.665
C4	C5	H12	120.101	C5	C4	H11	119.808
C5	C6	H13	122.180	C6	C1	N7	114.794
C6	C5	H12	120.234

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: MP2/6-31G(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: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)