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	hartrees
Energy at 0K	-360.477335
Energy at 298.15K
HF Energy	-359.347806
Nuclear repulsion energy	323.561630

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3292	3083	4.45
2	A'	3286	3077	8.55
3	A'	3276	3068	7.94
4	A'	3269	3062	5.47
5	A'	3259	3052	0.34
6	A'	1675	1569	1.29
7	A'	1667	1561	8.55
8	A'	1544	1446	6.24
9	A'	1521	1424	7.00
10	A'	1488	1393	10.84
11	A'	1473	1380	52.44
12	A'	1355	1269	6.91
13	A'	1226	1148	27.13
14	A'	1209	1132	0.44
15	A'	1176	1101	86.62
16	A'	1117	1046	3.71
17	A'	1055	988	2.62
18	A'	1021	956	1.07
19	A'	842	789	25.81
20	A'	680	637	6.18
21	A'	623	584	0.01
22	A'	450	421	0.67
23	A'	263	246	1.96
24	A"	932	873	0.00
25	A"	923	864	0.22
26	A"	904	846	1.96
27	A"	851	797	0.00
28	A"	746	699	78.15
29	A"	495	464	0.03
30	A"	447	418	0.88
31	A"	397	371	0.00
32	A"	238	223	0.46
33	A"	97	91	0.01

Atom	x (Å)	y (Å)
C1	0.000	0.597
C2	-1.053	-0.325
C3	-0.751	-1.682
C4	0.583	-2.111
C5	1.624	-1.180
C6	1.334	0.183
N7	-0.188	2.028
O8	-1.381	2.380
H9	-2.072	0.039
H10	-1.550	-2.413
H11	0.806	-3.170
H12	2.653	-1.518
H13	2.111	0.937

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3994	2.3997	2.7692	2.4075	1.3966	1.4438	2.2556	2.1455	3.3854	3.8518	3.3921	2.1387
C2	1.3994		1.3909	2.4219	2.8111	2.4409	2.5069	2.7243	1.0814	2.1466	3.3990	3.8932	3.4069
C3	2.3997	1.3909		1.4010	2.4283	2.7984	3.7531	4.1107	2.1694	1.0825	2.1539	3.4081	3.8802
C4	2.7692	2.4219	1.4010		1.3967	2.4140	4.2098	4.9010	3.4155	2.1540	1.0826	2.1533	3.4093
C5	2.4075	2.8111	2.4283	1.3967		1.3943	3.6849	4.6592	3.8921	3.4055	2.1511	1.0821	2.1723
C6	1.3966	2.4409	2.7984	2.4140	1.3943		2.3915	3.4925	3.4089	3.8808	3.3945	2.1522	1.0825
N7	1.4438	2.5069	3.7531	4.2098	3.6849	2.3915		1.2441	2.7396	4.6454	5.2922	4.5433	2.5453
O8	2.2556	2.7243	4.1107	4.9010	4.6592	3.4925	1.2441		2.4404	4.7958	5.9652	5.6091	3.7792
H9	2.1455	1.0814	2.1694	3.4155	3.8921	3.4089	2.7396	2.4404		2.5069	4.3104	4.9742	4.2785
H10	3.3854	2.1466	1.0825	2.1540	3.4055	3.8808	4.6454	4.7958	2.5069		2.4750	4.2971	4.9627
H11	3.8518	3.3990	2.1539	1.0826	2.1511	3.3945	5.2922	5.9652	4.3104	2.4750		2.4776	4.3089
H12	3.3921	3.8932	3.4081	2.1533	1.0821	2.1522	4.5433	5.6091	4.9742	4.2971	2.4776		2.5133
H13	2.1387	3.4069	3.8802	3.4093	2.1723	1.0825	2.5453	3.7792	4.2785	4.9627	4.3089	2.5133

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.640	C1	C2	H9	119.172
C1	C6	C5	119.228	C1	C6	H13	118.694
C1	N7	O8	113.895	C2	C1	C6	121.615
C2	C1	N7	123.696	C2	C3	C4	120.329
C2	C3	H10	119.918	C3	C2	H9	122.188
C3	C4	C5	120.444	C3	C4	H11	119.724
C4	C3	H10	119.753	C4	C5	C6	119.743
C4	C5	H12	120.074	C5	C4	H11	119.832
C5	C6	H13	122.078	C6	C1	N7	114.688
C6	C5	H12	120.183

All results from a given calculation for C₆H₅NO (nitrosobenzene)

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

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**

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)