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	hartrees
Energy at 0K	-210.084677
Energy at 298.15K	-210.089082
Nuclear repulsion energy	140.107996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3109	3093	7.15
2	A	3085	3069	10.72
3	A	3055	3039	2.87
4	A	2955	2940	11.94
5	A	2218	2207	17.94
6	A	1619	1611	14.11
7	A	1448	1440	19.66
8	A	1389	1382	7.06
9	A	1364	1357	2.59
10	A	1232	1225	0.67
11	A	1091	1086	0.32
12	A	943	938	15.37
13	A	873	868	3.10
14	A	646	642	1.12
15	A	378	376	0.14
16	A	152	151	4.42
17	A	2998	2983	10.75
18	A	1447	1439	9.49
19	A	1031	1026	0.61
20	A	946	941	0.62
21	A	726	722	38.37
22	A	510	507	3.59
23	A	279	277	2.70
24	A	143	142	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-1.235	0.259	0.000
N2	-2.265	-0.315	0.000
C3	0.000	0.987	0.000
H4	-0.093	2.077	0.000
C5	1.226	0.401	0.000
H6	2.093	1.072	0.000
C7	1.514	-1.075	0.000
H8	0.595	-1.679	0.000
H9	2.116	-1.350	0.884
H10	2.116	-1.350	-0.884

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1783	1.4343	2.1478	2.4652	3.4259	3.0554	2.6657	3.8210	3.8210
N2	1.1783		2.6124	3.2309	3.5630	4.5726	3.8539	3.1685	4.5872	4.5872
C3	1.4343	2.6124		1.0939	1.3586	2.0944	2.5583	2.7325	3.2744	3.2744
H4	2.1478	3.2309	1.0939		2.1327	2.4060	3.5383	3.8194	4.1722	4.1722
C5	2.4652	3.5630	1.3586	2.1327		1.0960	1.5043	2.1743	2.1543	2.1543
H6	3.4259	4.5726	2.0944	2.4060	1.0960		2.2237	3.1325	2.5781	2.5781
C7	3.0554	3.8539	2.5583	3.5383	1.5043	2.2237		1.0996	1.1047	1.1047
H8	2.6657	3.1685	2.7325	3.8194	2.1743	3.1325	1.0996		1.7900	1.7900
H9	3.8210	4.5872	3.2744	4.1722	2.1543	2.5781	1.1047	1.7900		1.7688
H10	3.8210	4.5872	3.2744	4.1722	2.1543	2.5781	1.1047	1.7900	1.7688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.660	C1	C3	C5	123.905
N2	C1	C3	178.586	C3	C5	H6	116.729
C3	C5	C7	126.588	H4	C3	C5	120.435
C5	C7	H8	112.308	C5	C7	H9	110.386
C5	C7	H10	110.386	H6	C5	C7	116.683
H8	C7	H9	108.595	H8	C7	H10	108.595
H9	C7	H10	106.368

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

using model chemistry: BLYP/6-31+G**

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	0.033
2	N	-0.516
3	C	0.197
4	H	0.153
5	C	0.093
6	H	0.133
7	C	-0.603
8	H	0.175
9	H	0.167
10	H	0.167

	x	y	z	Total
	4.215	1.093	0.000	4.354
CHELPG
AIM
ESP

<r²>	129.853
(<r²>)^1/2	11.395

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

using model chemistry: BLYP/6-31+G**

States and conformations

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