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	hartrees
Energy at 0K	-360.491013
Energy at 298.15K
HF Energy	-359.343203
Nuclear repulsion energy	324.561942

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3277	3075	2.77
2	A'	3266	3064	8.51
3	A'	3256	3055	10.22
4	A'	3249	3048	6.91
5	A'	3238	3038	0.40
6	A'	1735	1628	35.75
7	A'	1708	1602	0.94
8	A'	1682	1578	76.66
9	A'	1560	1464	0.99
10	A'	1537	1442	15.84
11	A'	1373	1289	4.78
12	A'	1351	1268	12.35
13	A'	1243	1166	22.04
14	A'	1215	1140	1.49
15	A'	1195	1121	79.18
16	A'	1131	1062	3.12
17	A'	1070	1004	2.61
18	A'	1036	972	0.69
19	A'	856	803	22.88
20	A'	694	652	8.51
21	A'	636	596	0.02
22	A'	459	431	0.40
23	A'	271	254	2.13
24	A"	947	889	0.03
25	A"	933	876	1.24
26	A"	917	860	2.04
27	A"	864	811	0.00
28	A"	761	714	87.85
29	A"	575	540	0.58
30	A"	465	436	1.39
31	A"	412	387	0.01
32	A"	248	232	0.24
33	A"	104	97	0.08

Atom	x (Å)	y (Å)
C1	0.000	0.596
C2	-1.053	-0.323
C3	-0.755	-1.678
C4	0.577	-2.108
C5	1.618	-1.182
C6	1.329	0.182
N7	-0.193	2.029
O8	-1.359	2.375
H9	-2.075	0.038
H10	-1.558	-2.409
H11	0.800	-3.171
H12	2.649	-1.520
H13	2.113	0.932

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3978	2.3964	2.7649	2.4040	1.3917	1.4459	2.2381	2.1491	3.3850	3.8509	3.3907	2.1393
C2	1.3978		1.3876	2.4174	2.8057	2.4345	2.5046	2.7146	1.0842	2.1463	3.3975	3.8912	3.4056
C3	2.3964	1.3876		1.3998	2.4240	2.7927	3.7498	4.0973	2.1655	1.0858	2.1551	3.4080	3.8778
C4	2.7649	2.4174	1.3998		1.3927	2.4094	4.2080	4.8825	3.4121	2.1563	1.0860	2.1538	3.4057
C5	2.4040	2.8057	2.4240	1.3927		1.3939	3.6865	4.6379	3.8896	3.4045	2.1505	1.0855	2.1714
C6	1.3917	2.4345	2.7927	2.4094	1.3939		2.3933	3.4687	3.4070	3.8785	3.3938	2.1539	1.0856
N7	1.4459	2.5046	3.7498	4.2080	3.6865	2.3933		1.2164	2.7403	4.6435	5.2939	4.5468	2.5531
O8	2.2381	2.7146	4.0973	4.8825	4.6379	3.4687	1.2164		2.4435	4.7875	5.9505	5.5886	3.7595
H9	2.1491	1.0842	2.1655	3.4121	3.8896	3.4070	2.7403	2.4435		2.5014	4.3085	4.9751	4.2826
H10	3.3850	2.1463	1.0858	2.1563	3.4045	3.8785	4.6435	4.7875	2.5014		2.4775	4.3002	4.9636
H11	3.8509	3.3975	2.1551	1.0860	2.1505	3.3938	5.2939	5.9505	4.3085	2.4775		2.4794	4.3080
H12	3.3907	3.8912	3.4080	2.1538	1.0855	2.1539	4.5468	5.5886	4.9751	4.3002	2.4794		2.5101
H13	2.1393	3.4056	3.8778	3.4057	2.1714	1.0856	2.5531	3.7595	4.2826	4.9636	4.3080	2.5101

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.701	C1	C2	H9	119.432
C1	C6	C5	119.311	C1	C6	H13	118.919
C1	N7	O8	114.139	C2	C1	C6	121.553
C2	C1	N7	123.455	C2	C3	C4	120.284
C2	C3	H10	119.901	C3	C2	H9	121.867
C3	C4	C5	120.467	C3	C4	H11	119.684
C4	C3	H10	119.815	C4	C5	C6	119.682
C4	C5	H12	120.207	C5	C4	H11	119.849
C5	C6	H13	121.769	C6	C1	N7	114.991
C6	C5	H12	120.111

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: MP3=FULL/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: MP3=FULL/6-31G*

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)