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	hartrees
Energy at 0K	-41.909305
Energy at 298.15K	-41.915979
HF Energy	-41.152614
Nuclear repulsion energy	104.108933

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3241	3077	6.62
2	A	3194	3032	44.52
3	A	3188	3027	26.31
4	A	3184	3023	11.23
5	A	3169	3008	0.57
6	A	3103	2946	21.41
7	A	3086	2930	32.81
8	A	2160	2050	0.28
9	A	1694	1608	1.77
10	A	1530	1453	9.15
11	A	1525	1448	8.02
12	A	1515	1438	3.48
13	A	1440	1367	2.20
14	A	1418	1346	0.57
15	A	1350	1282	1.66
16	A	1317	1250	0.04
17	A	1252	1189	0.37
18	A	1150	1092	1.42
19	A	1111	1054	6.96
20	A	1054	1000	3.07
21	A	968	919	3.14
22	A	961	912	0.60
23	A	878	834	3.63
24	A	813	772	8.02
25	A	776	737	52.04
26	A	645	612	1.09
27	A	548	520	1.30
28	A	379	360	0.03
29	A	359	341	0.85
30	A	235	223	0.09
31	A	203	192	3.08
32	A	145	138	3.60
33	A	40	38	0.90

Atom	x (Å)	y (Å)	z (Å)
C1	-1.800	-0.139	-0.085
N2	-2.481	-1.128	-0.002
C3	-0.974	1.059	-0.191
H4	-1.465	1.968	-0.550
C5	0.358	1.044	0.148
H6	0.914	1.985	0.032
C7	1.130	-0.169	0.623
H8	0.437	-0.997	0.843
H9	1.654	0.094	1.561
C10	2.175	-0.608	-0.437
H11	1.671	-0.919	-1.369
H12	2.867	0.219	-0.677
H13	2.769	-1.460	-0.061

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.2034	1.4591	2.1831	2.4723	3.4488	3.0149	2.5699	3.8341	4.0189	3.7823	4.7183	4.7570
N2	1.2034		2.6625	3.3035	3.5776	4.6064	3.7881	3.0406	4.5867	4.7055	4.3761	5.5561	5.2612
C3	1.4591	2.6625		1.0939	1.3743	2.1148	2.5683	2.6996	3.3026	3.5721	3.5065	3.9617	4.5139
H4	2.1831	3.3035	1.0939		2.1599	2.4500	3.5606	3.7884	4.2073	4.4615	4.3403	4.6737	5.4702
C5	2.4723	3.5776	1.3743	2.1599		1.0992	1.5143	2.1581	2.1399	2.5254	2.8072	2.7672	3.4830
H6	3.4488	4.6064	2.1148	2.4500	1.0992		2.2439	3.1274	2.5418	2.9219	3.3120	2.7267	3.9141
C7	3.0149	3.7881	2.5683	3.5606	1.5143	2.2439		1.1024	1.1062	1.5525	2.1963	2.2039	2.1961
H8	2.5699	3.0406	2.6996	3.7884	2.1581	3.1274	1.1024		1.7859	2.1937	2.5341	3.1136	2.5438
H9	3.8341	4.5867	3.3026	4.2073	2.1399	2.5418	1.1062	1.7859		2.1811	3.1003	2.5481	2.5078
C10	4.0189	4.7055	3.5721	4.4615	2.5254	2.9219	1.5525	2.1937	2.1811		1.1044	1.1047	1.1045
H11	3.7823	4.3761	3.5065	4.3403	2.8072	3.3120	2.1963	2.5341	3.1003	1.1044		1.7904	1.7921
H12	4.7183	5.5561	3.9617	4.6737	2.7672	2.7267	2.2039	3.1136	2.5481	1.1047	1.7904		1.7913
H13	4.7570	5.2612	4.5139	5.4702	3.4830	3.9141	2.1961	2.5438	2.5078	1.1045	1.7921	1.7913

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	116.817	C1	C3	C5	121.484
N2	C1	C3	179.823	C3	C5	H6	117.082
C3	C5	C7	125.451	H4	C3	C5	121.699
C5	C7	H8	110.130	C5	C7	H9	108.489
C5	C7	C10	110.859	H6	C5	C7	117.434
C7	C10	H11	110.377	C7	C10	H12	110.947
C7	C10	H13	110.352	H8	C7	H9	107.916
H8	C7	C10	110.284	H9	C7	C10	109.088
H11	C10	H12	108.282	H11	C10	H13	108.449
H12	C10	H13	108.356

All results from a given calculation for C₅H₇N ((Z)-2-Pentenenitrile)

using model chemistry: MP2/CEP-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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C5H7N ((Z)-2-Pentenenitrile)

using model chemistry: MP2/CEP-31G*

States and conformations

All results from a given calculation for C₅H₇N ((Z)-2-Pentenenitrile)