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	hartrees
Energy at 0K	-360.456062
Energy at 298.15K
HF Energy	-359.342892
Nuclear repulsion energy	324.261844

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3276	3075	2.79
2	A'	3265	3064	8.65
3	A'	3255	3055	10.26
4	A'	3248	3048	6.89
5	A'	3237	3038	0.41
6	A'	1732	1625	35.40
7	A'	1705	1600	0.92
8	A'	1679	1576	76.87
9	A'	1558	1462	1.02
10	A'	1534	1440	15.82
11	A'	1371	1287	4.83
12	A'	1349	1266	12.30
13	A'	1241	1165	21.80
14	A'	1214	1139	1.50
15	A'	1193	1119	79.26
16	A'	1130	1060	3.08
17	A'	1068	1003	2.54
18	A'	1034	971	0.71
19	A'	855	802	23.12
20	A'	693	651	8.46
21	A'	634	595	0.02
22	A'	458	430	0.42
23	A'	270	253	2.13
24	A"	937	879	0.02
25	A"	924	868	1.19
26	A"	908	853	1.76
27	A"	857	805	0.00
28	A"	754	708	88.66
29	A"	553	519	0.27
30	A"	459	431	1.33
31	A"	408	383	0.01
32	A"	245	230	0.23
33	A"	102	96	0.08

Atom	x (Å)	y (Å)
C1	0.000	0.597
C2	-1.055	-0.323
C3	-0.756	-1.680
C4	0.577	-2.110
C5	1.619	-1.183
C6	1.330	0.182
N7	-0.192	2.032
O8	-1.359	2.377
H9	-2.077	0.038
H10	-1.559	-2.411
H11	0.799	-3.173
H12	2.651	-1.522
H13	2.115	0.932

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3993	2.3986	2.7674	2.4063	1.3932	1.4477	2.2400	2.1509	3.3876	3.8537	3.3932	2.1411
C2	1.3993		1.3891	2.4200	2.8088	2.4374	2.5076	2.7171	1.0845	2.1478	3.4003	3.8945	3.4088
C3	2.3986	1.3891		1.4012	2.4265	2.7957	3.7538	4.1012	2.1671	1.0861	2.1566	3.4106	3.8811
C4	2.7674	2.4200	1.4012		1.3941	2.4119	4.2123	4.8870	3.4148	2.1578	1.0863	2.1553	3.4084
C5	2.4063	2.8088	2.4265	1.3941		1.3954	3.6901	4.6419	3.8929	3.4071	2.1520	1.0857	2.1729
C6	1.3932	2.4374	2.7957	2.4119	1.3954		2.3956	3.4715	3.4101	3.8817	3.3965	2.1555	1.0859
N7	1.4477	2.5076	3.7538	4.2123	3.6901	2.3956		1.2171	2.7434	4.6479	5.2984	4.5506	2.5554
O8	2.2400	2.7171	4.1012	4.8870	4.6419	3.4715	1.2171		2.4465	4.7919	5.9553	5.5929	3.7623
H9	2.1509	1.0845	2.1671	3.4148	3.8929	3.4101	2.7434	2.4465		2.5031	4.3115	4.9787	4.2861
H10	3.3876	2.1478	1.0861	2.1578	3.4071	3.8817	4.6479	4.7919	2.5031		2.4790	4.3030	4.9672
H11	3.8537	3.4003	2.1566	1.0863	2.1520	3.3965	5.2984	5.9553	4.3115	2.4790		2.4809	4.3109
H12	3.3932	3.8945	3.4106	2.1553	1.0857	2.1555	4.5506	5.5929	4.9787	4.3030	2.4809		2.5118
H13	2.1411	3.4088	3.8811	3.4084	2.1729	1.0859	2.5554	3.7623	4.2861	4.9672	4.3109	2.5118

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.678	C1	C2	H9	119.455
C1	C6	C5	119.291	C1	C6	H13	118.941
C1	N7	O8	114.119	C2	C1	C6	121.582
C2	C1	N7	123.458	C2	C3	C4	120.291
C2	C3	H10	119.900	C3	C2	H9	121.867
C3	C4	C5	120.470	C3	C4	H11	119.682
C4	C3	H10	119.809	C4	C5	C6	119.688
C4	C5	H12	120.200	C5	C4	H11	119.848
C5	C6	H13	121.768	C6	C1	N7	114.961
C6	C5	H12	120.112

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)