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	hartrees
Energy at 0K	-360.534925
Energy at 298.15K
HF Energy	-359.373193
Nuclear repulsion energy	322.952733

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3282	3086	3.18
2	A'	3273	3078	6.92
3	A'	3262	3068	8.61
4	A'	3254	3059	6.24
5	A'	3241	3048	0.34
6	A'	1747	1643	59.78
7	A'	1690	1589	0.92
8	A'	1672	1572	40.97
9	A'	1534	1443	0.58
10	A'	1509	1419	13.05
11	A'	1346	1266	9.49
12	A'	1342	1262	5.48
13	A'	1216	1143	37.27
14	A'	1178	1108	0.75
15	A'	1169	1099	47.34
16	A'	1103	1037	4.20
17	A'	1052	989	3.16
18	A'	1020	960	0.60
19	A'	845	795	24.69
20	A'	688	647	6.35
21	A'	623	586	0.02
22	A'	451	424	0.54
23	A'	265	249	1.84
24	A"	1003	943	0.02
25	A"	992	933	0.02
26	A"	961	904	3.98
27	A"	883	830	0.00
28	A"	777	730	65.16
29	A"	658	618	6.87
30	A"	475	447	2.36
31	A"	416	391	0.01
32	A"	245	231	0.10
33	A"	101	95	0.05

Atom	x (Å)	y (Å)
C1	0.000	0.603
C2	-1.060	-0.320
C3	-0.766	-1.687
C4	0.573	-2.125
C5	1.622	-1.196
C6	1.334	0.178
N7	-0.192	2.048
O8	-1.348	2.390
H9	-2.087	0.047
H10	-1.578	-2.419
H11	0.793	-3.196
H12	2.660	-1.538
H13	2.124	0.932

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4060	2.4153	2.7881	2.4225	1.3998	1.4570	2.2379	2.1598	3.4092	3.8808	3.4143	2.1490
C2	1.4060		1.3977	2.4336	2.8214	2.4449	2.5223	2.7258	1.0908	2.1612	3.4203	3.9136	3.4212
C3	2.4153	1.3977		1.4089	2.4389	2.8088	3.7787	4.1184	2.1797	1.0925	2.1695	3.4293	3.9004
C4	2.7881	2.4336	1.4089		1.4022	2.4258	4.2424	4.9066	3.4340	2.1703	1.0927	2.1681	3.4283
C5	2.4225	2.8214	2.4389	1.4022		1.4038	3.7163	4.6560	3.9120	3.4259	2.1651	1.0921	2.1860
C6	1.3998	2.4449	2.8088	2.4258	1.4038		2.4130	3.4759	3.4231	3.9013	3.4167	2.1685	1.0921
N7	1.4570	2.5223	3.7787	4.2424	3.7163	2.4130		1.2054	2.7557	4.6765	5.3349	4.5810	2.5703
O8	2.2379	2.7258	4.1184	4.9066	4.6560	3.4759	1.2054		2.4569	4.8143	5.9817	5.6112	3.7651
H9	2.1598	1.0908	2.1797	3.4340	3.9120	3.4231	2.7557	2.4569		2.5178	4.3368	5.0041	4.3027
H10	3.4092	2.1612	1.0925	2.1703	3.4259	3.9013	4.6765	4.8143	2.5178		2.4947	4.3279	4.9929
H11	3.8808	3.4203	2.1695	1.0927	2.1651	3.4167	5.3349	5.9817	4.3368	2.4947		2.4966	4.3368
H12	3.4143	3.9136	3.4293	2.1681	1.0921	2.1685	4.5810	5.6112	5.0041	4.3279	2.4966		2.5272
H13	2.1490	3.4212	3.9004	3.4283	2.1860	1.0921	2.5703	3.7651	4.3027	4.9929	4.3368	2.5272

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.958	C1	C2	H9	119.231
C1	C6	C5	119.558	C1	C6	H13	118.656
C1	N7	O8	114.068	C2	C1	C6	121.235
C2	C1	N7	123.510	C2	C3	C4	120.238
C2	C3	H10	119.925	C3	C2	H9	121.810
C3	C4	C5	120.356	C3	C4	H11	119.748
C4	C3	H10	119.837	C4	C5	C6	119.654
C4	C5	H12	120.222	C5	C4	H11	119.896
C5	C6	H13	121.787	C6	C1	N7	115.254
C6	C5	H12	120.124

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: MP3=FULL/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)