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	hartrees
Energy at 0K	-358.099419
Energy at 298.15K
HF Energy	-357.305002
Nuclear repulsion energy	319.323964

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3238	3070	3.40
2	A'	3225	3057	7.65
3	A'	3213	3046	8.02
4	A'	3205	3038	4.14
5	A'	3195	3029	0.17
6	A'	1601	1518	2.48
7	A'	1593	1510	5.84
8	A'	1523	1443	4.13
9	A'	1503	1425	9.80
10	A'	1375	1303	2.91
11	A'	1339	1270	3.68
12	A'	1239	1174	0.62
13	A'	1235	1171	0.25
14	A'	1195	1133	17.56
15	A'	1128	1069	46.47
16	A'	1104	1046	4.69
17	A'	1045	990	9.67
18	A'	1016	963	0.68
19	A'	783	742	23.35
20	A'	664	629	8.10
21	A'	649	615	0.12
22	A'	441	418	0.79
23	A'	263	249	1.72
24	A"	964	914	1.38
25	A"	940	891	0.10
26	A"	923	875	6.93
27	A"	864	819	0.00
28	A"	762	723	95.53
29	A"	678	643	6.86
30	A"	479	455	3.53
31	A"	425	403	0.02
32	A"	243	230	0.27
33	A"	118	112	0.09

Atom	x (Å)	y (Å)
C1	0.000	0.603
C2	-1.026	-0.355
C3	-0.692	-1.716
C4	0.662	-2.112
C5	1.681	-1.143
C6	1.349	0.222
N7	-0.247	2.068
O8	-1.543	2.329
H9	-2.054	-0.011
H10	-1.477	-2.467
H11	0.917	-3.168
H12	2.724	-1.448
H13	2.114	0.994

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4036	2.4200	2.7946	2.4238	1.4015	1.4853	2.3146	2.1435	3.4068	3.8810	3.4098	2.1495
C2	1.4036		1.4011	2.4359	2.8191	2.4436	2.5448	2.7332	1.0844	2.1595	3.4185	3.9053	3.4168
C3	2.4200	1.4011		1.4104	2.4414	2.8144	3.8096	4.1331	2.1823	1.0864	2.1673	3.4260	3.9004
C4	2.7946	2.4359	1.4104		1.4068	2.4333	4.2773	4.9577	3.4336	2.1679	1.0864	2.1661	3.4284
C5	2.4238	2.8191	2.4414	1.4068		1.4049	3.7450	4.7376	3.9029	3.4246	2.1648	1.0862	2.1798
C6	1.4015	2.4436	2.8144	2.4333	1.4049		2.4397	3.5773	3.4105	3.9008	3.4177	2.1636	1.0864
N7	1.4853	2.5448	3.8096	4.2773	3.7450	2.4397		1.3216	2.7539	4.6984	5.3636	4.6030	2.5936
O8	2.3146	2.7332	4.1331	4.9577	4.7376	3.5773	1.3216		2.3946	4.7961	6.0219	5.6980	3.8924
H9	2.1435	1.0844	2.1823	3.4336	3.9029	3.4105	2.7539	2.3946		2.5231	4.3352	4.9890	4.2868
H10	3.4068	2.1595	1.0864	2.1679	3.4246	3.9008	4.6984	4.7961	2.5231		2.4944	4.3222	4.9869
H11	3.8810	3.4185	2.1673	1.0864	2.1648	3.4177	5.3636	6.0219	4.3352	2.4944		2.4943	4.3305
H12	3.4098	3.9053	3.4260	2.1661	1.0862	2.1636	4.6030	5.6980	4.9890	4.3222	2.4943		2.5171
H13	2.1495	3.4168	3.9004	3.4284	2.1798	1.0864	2.5936	3.8924	4.2868	4.9869	4.3305	2.5171

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.278	C1	C2	H9	118.426
C1	C6	C5	119.457	C1	C6	H13	118.988
C1	N7	O8	110.969	C2	C1	C6	121.178
C2	C1	N7	123.478	C2	C3	C4	120.091
C2	C3	H10	119.957	C3	C2	H9	122.296
C3	C4	C5	120.136	C3	C4	H11	119.898
C4	C3	H10	119.952	C4	C5	C6	119.860
C4	C5	H12	120.107	C5	C4	H11	119.965
C5	C6	H13	121.555	C6	C1	N7	115.344
C6	C5	H12	120.033

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: MP2=FULL/3-21G*

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=FULL/3-21G*

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)