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	hartrees
Energy at 0K	-358.099874
Energy at 298.15K
HF Energy	-357.314145
Nuclear repulsion energy	321.111603

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3242	3242	2.57
2	A'	3225	3225	7.25
3	A'	3214	3214	9.30
4	A'	3205	3205	5.85
5	A'	3193	3193	0.28
6	A'	1633	1633	1.24
7	A'	1627	1627	6.06
8	A'	1543	1543	6.76
9	A'	1522	1522	9.89
10	A'	1413	1413	9.00
11	A'	1377	1377	13.71
12	A'	1284	1284	4.12
13	A'	1239	1239	0.08
14	A'	1194	1194	5.14
15	A'	1140	1140	55.63
16	A'	1113	1113	3.46
17	A'	1054	1054	8.15
18	A'	1027	1027	0.55
19	A'	802	802	22.76
20	A'	681	681	9.56
21	A'	654	654	0.02
22	A'	452	452	0.31
23	A'	267	267	2.09
24	A"	981	981	1.24
25	A"	953	953	0.16
26	A"	941	941	7.76
27	A"	874	874	0.01
28	A"	771	771	89.92
29	A"	680	680	11.88
30	A"	480	480	3.45
31	A"	425	425	0.00
32	A"	247	247	0.16
33	A"	118	118	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.603
C2	-1.033	-0.347
C3	-0.711	-1.706
C4	0.639	-2.112
C5	1.664	-1.155
C6	1.342	0.212
N7	-0.243	2.060
O8	-1.481	2.340
H9	-2.059	0.004
H10	-1.501	-2.452
H11	0.885	-3.170
H12	2.704	-1.468
H13	2.113	0.977

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4035	2.4168	2.7895	2.4206	1.3978	1.4762	2.2824	2.1443	3.4040	3.8760	3.4060	2.1454
C2	1.4035		1.3972	2.4311	2.8154	2.4396	2.5328	2.7241	1.0840	2.1563	3.4131	3.9014	3.4127
C3	2.4168	1.3972		1.4093	2.4383	2.8095	3.7950	4.1192	2.1773	1.0863	2.1654	3.4232	3.8951
C4	2.7895	2.4311	1.4093		1.4030	2.4278	4.2636	4.9310	3.4281	2.1668	1.0865	2.1633	3.4223
C5	2.4206	2.8154	2.4383	1.4030		1.4037	3.7370	4.7014	3.8988	3.4209	2.1612	1.0860	2.1778
C6	1.3978	2.4396	2.8095	2.4278	1.4037		2.4341	3.5353	3.4069	3.8958	3.4127	2.1624	1.0860
N7	1.4762	2.5328	3.7950	4.2636	3.7370	2.4341		1.2697	2.7432	4.6835	5.3499	4.5961	2.5922
O8	2.2824	2.7241	4.1192	4.9310	4.7014	3.5353	1.2697		2.4070	4.7919	5.9968	5.6580	3.8435
H9	2.1443	1.0840	2.1773	3.4281	3.8988	3.4069	2.7432	2.4070		2.5178	4.3286	4.9847	4.2833
H10	3.4040	2.1563	1.0863	2.1668	3.4209	3.8958	4.6835	4.7919	2.5178		2.4918	4.3188	4.9813
H11	3.8760	3.4131	2.1654	1.0865	2.1612	3.4127	5.3499	5.9968	4.3286	2.4918		2.4916	4.3249
H12	3.4060	3.9014	3.4232	2.1633	1.0860	2.1624	4.5961	5.6580	4.9847	4.3188	2.4916		2.5150
H13	2.1454	3.4127	3.8951	3.4223	2.1778	1.0860	2.5922	3.8435	4.2833	4.9813	4.3249	2.5150

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.286	C1	C2	H9	118.526
C1	C6	C5	119.545	C1	C6	H13	118.947
C1	N7	O8	112.228	C2	C1	C6	121.117
C2	C1	N7	123.153	C2	C3	C4	120.050
C2	C3	H10	119.993	C3	C2	H9	122.188
C3	C4	C5	120.235	C3	C4	H11	119.812
C4	C3	H10	119.957	C4	C5	C6	119.767
C4	C5	H12	120.190	C5	C4	H11	119.954
C5	C6	H13	121.507	C6	C1	N7	115.729
C6	C5	H12	120.044

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: MP3=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: MP3=FULL/3-21G*

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)