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	hartrees
Energy at 0K	-360.533378
Energy at 298.15K
HF Energy	-359.352616
Nuclear repulsion energy	324.786424

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3322	3322	3.27
2	A'	3312	3312	9.70
3	A'	3302	3302	11.58
4	A'	3294	3294	7.26
5	A'	3283	3283	0.41
6	A'	1737	1737	32.55
7	A'	1711	1711	1.01
8	A'	1686	1686	75.36
9	A'	1567	1567	1.25
10	A'	1542	1542	14.17
11	A'	1379	1379	5.07
12	A'	1355	1355	11.83
13	A'	1241	1241	23.61
14	A'	1211	1211	1.29
15	A'	1194	1194	72.81
16	A'	1130	1130	2.53
17	A'	1070	1070	1.97
18	A'	1035	1035	0.65
19	A'	855	855	23.52
20	A'	694	694	8.23
21	A'	635	635	0.02
22	A'	459	459	0.42
23	A'	270	270	2.15
24	A"	968	968	0.00
25	A"	954	954	0.51
26	A"	932	932	2.33
27	A"	874	874	0.00
28	A"	765	765	77.69
29	A"	562	562	0.33
30	A"	462	462	1.00
31	A"	409	409	0.01
32	A"	248	248	0.29
33	A"	101	101	0.08

Atom	x (Å)	y (Å)
C1	0.000	0.596
C2	-1.052	-0.323
C3	-0.753	-1.678
C4	0.579	-2.107
C5	1.618	-1.181
C6	1.328	0.182
N7	-0.194	2.030
O8	-1.361	2.372
H9	-2.068	0.036
H10	-1.551	-2.405
H11	0.800	-3.163
H12	2.644	-1.517
H13	2.107	0.929

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3975	2.3960	2.7644	2.4036	1.3914	1.4465	2.2375	2.1428	3.3787	3.8439	3.3842	2.1330
C2	1.3975		1.3873	2.4167	2.8048	2.4336	2.5046	2.7132	1.0777	2.1409	3.3906	3.8836	3.3983
C3	2.3960	1.3873		1.3993	2.4232	2.7918	3.7498	4.0957	2.1604	1.0792	2.1492	3.4008	3.8704
C4	2.7644	2.4167	1.3993		1.3922	2.4087	4.2081	4.8810	3.4055	2.1502	1.0794	2.1477	3.3991
C5	2.4036	2.8048	2.4232	1.3922		1.3935	3.6869	4.6369	3.8821	3.3974	2.1446	1.0789	2.1660
C6	1.3914	2.4336	2.7918	2.4087	1.3935		2.3941	3.4683	3.3996	3.8710	3.3869	2.1484	1.0791
N7	1.4465	2.5046	3.7498	4.2081	3.6869	2.3941		1.2161	2.7361	4.6379	5.2874	4.5420	2.5507
O8	2.2375	2.7132	4.0957	4.8810	4.6369	3.4683	1.2161		2.4408	4.7813	5.9425	5.5822	3.7562
H9	2.1428	1.0777	2.1604	3.4055	3.8821	3.3996	2.7361	2.4408		2.4957	4.2969	4.9610	4.2695
H10	3.3787	2.1409	1.0792	2.1502	3.3974	3.8710	4.6379	4.7813	2.4957		2.4700	4.2875	4.9496
H11	3.8439	3.3906	2.1492	1.0794	2.1446	3.3869	5.2874	5.9425	4.2969	2.4700		2.4719	4.2962
H12	3.3842	3.8836	3.4008	2.1477	1.0789	2.1484	4.5420	5.5822	4.9610	4.2875	2.4719		2.5041
H13	2.1330	3.3983	3.8704	3.3991	2.1660	1.0791	2.5507	3.7562	4.2695	4.9496	4.2962	2.5041

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.718	C1	C2	H9	119.362
C1	C6	C5	119.328	C1	C6	H13	118.860
C1	N7	O8	114.076	C2	C1	C6	121.525
C2	C1	N7	123.437	C2	C3	C4	120.280
C2	C3	H10	119.928	C3	C2	H9	121.920
C3	C4	C5	120.469	C3	C4	H11	119.684
C4	C3	H10	119.792	C4	C5	C6	119.680
C4	C5	H12	120.184	C5	C4	H11	119.847
C5	C6	H13	121.811	C6	C1	N7	115.038
C6	C5	H12	120.136

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)