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	hartrees
Energy at 0K	-360.776791
Energy at 298.15K
HF Energy	-359.425057
Nuclear repulsion energy	324.484339

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3274	3274	3.36
2	A'	3264	3264	7.71
3	A'	3254	3254	9.39
4	A'	3246	3246	6.56
5	A'	3234	3234	0.35
6	A'	1755	1755	70.77
7	A'	1686	1686	0.84
8	A'	1668	1668	39.81
9	A'	1538	1538	0.53
10	A'	1513	1513	13.90
11	A'	1352	1352	5.10
12	A'	1328	1328	10.70
13	A'	1221	1221	30.40
14	A'	1185	1185	1.03
15	A'	1175	1175	58.15
16	A'	1109	1109	3.42
17	A'	1053	1053	2.50
18	A'	1020	1020	0.62
19	A'	849	849	24.91
20	A'	693	693	6.91
21	A'	627	627	0.03
22	A'	454	454	0.48
23	A'	268	268	1.83
24	A"	971	971	0.01
25	A"	942	942	1.61
26	A"	931	931	2.33
27	A"	868	868	0.00
28	A"	761	761	86.19
29	A"	547	547	2.56
30	A"	459	459	1.97
31	A"	407	407	0.02
32	A"	242	242	0.10
33	A"	95	95	0.04

Atom	x (Å)	y (Å)
C1	0.000	0.598
C2	-1.056	-0.320
C3	-0.764	-1.680
C4	0.569	-2.116
C5	1.614	-1.192
C6	1.328	0.176
N7	-0.190	2.037
O8	-1.338	2.385
H9	-2.076	0.044
H10	-1.569	-2.406
H11	0.787	-3.178
H12	2.643	-1.532
H13	2.111	0.925

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3996	2.4028	2.7731	2.4102	1.3932	1.4510	2.2321	2.1485	3.3892	3.8573	3.3945	2.1361
C2	1.3996		1.3908	2.4219	2.8090	2.4348	2.5110	2.7194	1.0824	2.1480	3.4006	3.8926	3.4030
C3	2.4028	1.3908		1.4023	2.4278	2.7960	3.7607	4.1049	2.1658	1.0840	2.1563	3.4103	3.8792
C4	2.7731	2.4219	1.4023		1.3953	2.4139	4.2214	4.8879	3.4142	2.1573	1.0842	2.1549	3.4091
C5	2.4102	2.8090	2.4278	1.3953		1.3970	3.6983	4.6375	3.8911	3.4068	2.1517	1.0836	2.1736
C6	1.3932	2.4348	2.7960	2.4139	1.3970		2.4014	3.4621	3.4058	3.8800	3.3969	2.1554	1.0837
N7	1.4510	2.5110	3.7607	4.2214	3.6983	2.4014		1.1998	2.7439	4.6519	5.3054	4.5563	2.5557
O8	2.2321	2.7194	4.1049	4.8879	4.6375	3.4621	1.1998		2.4545	4.7962	5.9547	5.5847	3.7456
H9	2.1485	1.0824	2.1658	3.4142	3.8911	3.4058	2.7439	2.4545		2.5015	4.3096	4.9747	4.2784
H10	3.3892	2.1480	1.0840	2.1573	3.4068	3.8800	4.6519	4.7962	2.5015		2.4790	4.3017	4.9632
H11	3.8573	3.4006	2.1563	1.0842	2.1517	3.3969	5.3054	5.9547	4.3096	2.4790		2.4810	4.3108
H12	3.3945	3.8926	3.4103	2.1549	1.0836	2.1554	4.5563	5.5847	4.9747	4.3017	2.4810		2.5131
H13	2.1361	3.4030	3.8792	3.4091	2.1736	1.0837	2.5557	3.7456	4.2784	4.9632	4.3108	2.5131

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.876	C1	C2	H9	119.363
C1	C6	C5	119.496	C1	C6	H13	118.641
C1	N7	O8	114.378	C2	C1	C6	121.338
C2	C1	N7	123.483	C2	C3	C4	120.243
C2	C3	H10	119.930	C3	C2	H9	121.761
C3	C4	C5	120.403	C3	C4	H11	119.719
C4	C3	H10	119.827	C4	C5	C6	119.643
C4	C5	H12	120.225	C5	C4	H11	119.878
C5	C6	H13	121.863	C6	C1	N7	115.179
C6	C5	H12	120.132

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: MP3=FULL/6-311G**

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/6-311G**

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)