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	hartrees
Energy at 0K	-209.997081
Energy at 298.15K	-210.001670
Nuclear repulsion energy	141.484852

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3232	3083	6.94
2	A	3201	3053	10.41
3	A	3167	3021	3.28
4	A	3058	2917	10.11
5	A	2316	2208	20.11
6	A	1724	1645	13.55
7	A	1525	1455	19.67
8	A	1466	1398	13.35
9	A	1443	1377	2.05
10	A	1295	1235	0.88
11	A	1156	1103	0.91
12	A	998	952	16.49
13	A	925	882	1.77
14	A	683	652	1.09
15	A	399	381	0.12
16	A	159	151	3.90
17	A	3125	2980	11.51
18	A	1522	1451	13.85
19	A	1102	1051	0.09
20	A	1018	970	1.09
21	A	782	746	45.33
22	A	539	514	4.98
23	A	285	272	2.42
24	A	151	144	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	-1.218	0.252	0.000
N2	-2.228	-0.345	0.000
C3	0.000	0.988	0.000
H4	-0.098	2.068	0.000
C5	1.215	0.412	0.000
H6	2.081	1.069	0.000
C7	1.486	-1.054	0.000
H8	0.563	-1.638	0.000
H9	2.075	-1.339	0.879
H10	2.075	-1.339	-0.879

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1731	1.4231	2.1337	2.4383	3.3985	3.0026	2.5969	3.7612	3.7612
N2	1.1731		2.5961	3.2187	3.5250	4.5347	3.7804	3.0756	4.5026	4.5026
C3	1.4231	2.5961		1.0844	1.3449	2.0824	2.5255	2.6858	3.2393	3.2393
H4	2.1337	3.2187	1.0844		2.1135	2.3967	3.5009	3.7645	4.1353	4.1353
C5	2.4383	3.5250	1.3449	2.1135		1.0871	1.4908	2.1510	2.1393	2.1393
H6	3.3985	4.5347	2.0824	2.3967	1.0871		2.2053	3.1036	2.5634	2.5634
C7	3.0026	3.7804	2.5255	3.5009	1.4908	2.2053		1.0917	1.0958	1.0958
H8	2.5969	3.0756	2.6858	3.7645	2.1510	3.1036	1.0917		1.7742	1.7742
H9	3.7612	4.5026	3.2393	4.1353	2.1393	2.5634	1.0958	1.7742		1.7576
H10	3.7612	4.5026	3.2393	4.1353	2.1393	2.5634	1.0958	1.7742	1.7576

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.976	C1	C3	C5	123.477
N2	C1	C3	179.451	C3	C5	H6	117.413
C3	C5	C7	125.829	H4	C3	C5	120.547
C5	C7	H8	111.868	C5	C7	H9	110.672
C5	C7	H10	110.672	H6	C5	C7	116.757
H8	C7	H9	108.402	H8	C7	H10	108.402
H9	C7	H10	106.643

All results from a given calculation for C₄H₅N ((Z)-2-Butenenitrile)

using model chemistry: B1B95/6-31G

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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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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Number	Element	Mulliken
1	C	0.043
2	N	-0.278
3	C	-0.106
4	H	0.205
5	C	-0.077
6	H	0.169
7	C	-0.518
8	H	0.194
9	H	0.185
10	H	0.185

	x	y	z	Total
	4.048	1.185	0.000	4.218
CHELPG
AIM
ESP

	x	y	z
x	9.970	0.013	0.000
y	0.013	6.099	0.000
z	0.000	0.000	3.437

<r²>	126.272
(<r²>)^1/2	11.237

All results from a given calculation for C4H5N ((Z)-2-Butenenitrile)

using model chemistry: B1B95/6-31G

States and conformations

All results from a given calculation for C₄H₅N ((Z)-2-Butenenitrile)