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	hartrees
Energy at 0K	-35.463050
Energy at 298.15K	-35.467487
Nuclear repulsion energy	72.925059

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3197	3087	8.30
2	A	3160	3051	19.74
3	A	3142	3034	1.44
4	A	3042	2937	15.97
5	A	2319	2240	28.32
6	A	1694	1636	14.31
7	A	1481	1430	18.36
8	A	1422	1373	4.86
9	A	1375	1327	2.11
10	A	1236	1193	0.47
11	A	1112	1074	0.40
12	A	959	927	16.61
13	A	900	869	2.32
14	A	648	625	1.41
15	A	383	370	0.20
16	A	157	151	3.60
17	A	3092	2986	24.81
18	A	1482	1431	12.52
19	A	1054	1018	0.76
20	A	980	946	1.24
21	A	751	725	55.37
22	A	511	494	4.49
23	A	276	267	1.68
24	A	145	140	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	-1.277	0.341	0.000
N2	-2.320	-0.216	0.000
C3	0.000	1.039	0.000
H4	-0.046	2.132	0.000
C5	1.197	0.375	0.000
H6	2.105	0.990	0.000
C7	1.380	-1.130	0.000
H8	0.418	-1.663	0.000
H9	1.961	-1.441	0.888
H10	1.961	-1.441	-0.888

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1824	1.4553	2.1727	2.4739	3.4435	3.0374	2.6243	3.8016	3.8016
N2	1.1824		2.6376	3.2681	3.5659	4.5861	3.8115	3.0965	4.5410	4.5410
C3	1.4553	2.6376		1.0932	1.3690	2.1055	2.5714	2.7341	3.2846	3.2846
H4	2.1727	3.2681	1.0932		2.1520	2.4350	3.5599	3.8224	4.1931	4.1931
C5	2.4739	3.5659	1.3690	2.1520		1.0970	1.5160	2.1812	2.1611	2.1611
H6	3.4435	4.5861	2.1055	2.4350	1.0970		2.2407	3.1439	2.5923	2.5923
C7	3.0374	3.8115	2.5714	3.5599	1.5160	2.2407		1.1001	1.1060	1.1060
H8	2.6243	3.0965	2.7341	3.8224	2.1812	3.1439	1.1001		1.7948	1.7948
H9	3.8016	4.5410	3.2846	4.1931	2.1611	2.5923	1.1060	1.7948		1.7761
H10	3.8016	4.5410	3.2846	4.1931	2.1611	2.5923	1.1060	1.7948	1.7761

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	116.258	C1	C3	C5	122.282
N2	C1	C3	179.428	C3	C5	H6	116.823
C3	C5	C7	126.002	H4	C3	C5	121.460
C5	C7	H8	111.996	C5	C7	H9	110.039
C5	C7	H10	110.039	H6	C5	C7	117.175
H8	C7	H9	108.893	H8	C7	H10	108.893
H9	C7	H10	106.833

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

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	C	-0.647
2	N	0.377
3	C	-0.169
4	H	0.305
5	C	-0.283
6	H	0.259
7	C	-0.364
8	H	0.209
9	H	0.157
10	H	0.157

	x	y	z	Total
	4.304	0.962	0.000	4.410
CHELPG
AIM
ESP

	x	y	z
x	10.470	-0.334	0.000
y	-0.334	6.584	0.000
z	0.000	0.000	4.024

<r²>	103.095
(<r²>)^1/2	10.154

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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