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	hartrees
Energy at 0K	-210.014932
Energy at 298.15K	-210.019392
Nuclear repulsion energy	139.770027

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3118	3094	14.84
2	A	3092	3069	12.72
3	A	3063	3040	3.85
4	A	2959	2936	14.82
5	A	2184	2168	12.82
6	A	1634	1622	10.91
7	A	1489	1477	17.47
8	A	1425	1414	9.59
9	A	1410	1399	0.76
10	A	1266	1257	0.53
11	A	1120	1111	1.36
12	A	962	955	14.82
13	A	879	872	2.27
14	A	661	656	0.86
15	A	380	377	0.15
16	A	153	152	3.83
17	A	3005	2982	17.98
18	A	1488	1477	10.47
19	A	1066	1058	0.06
20	A	972	965	0.85
21	A	751	746	35.76
22	A	518	514	3.82
23	A	275	273	2.52
24	A	146	145	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-1.235	0.264	0.000
N2	-2.270	-0.323	0.000
C3	0.000	0.989	0.000
H4	-0.088	2.080	0.000
C5	1.230	0.406	0.000
H6	2.101	1.072	0.000
C7	1.515	-1.075	0.000
H8	0.592	-1.675	0.000
H9	2.114	-1.357	0.886
H10	2.114	-1.357	-0.886

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1892	1.4325	2.1479	2.4692	3.4324	3.0589	2.6639	3.8254	3.8254
N2	1.1892		2.6217	3.2454	3.5744	4.5874	3.8584	3.1643	4.5904	4.5904
C3	1.4325	2.6217		1.0943	1.3611	2.1022	2.5603	2.7285	3.2802	3.2802
H4	2.1479	3.2454	1.0943		2.1307	2.4098	3.5387	3.8153	4.1772	4.1772
C5	2.4692	3.5744	1.3611	2.1307		1.0964	1.5077	2.1757	2.1621	2.1621
H6	3.4324	4.5874	2.1022	2.4098	1.0964		2.2251	3.1334	2.5854	2.5854
C7	3.0589	3.8584	2.5603	3.5387	1.5077	2.2251		1.1007	1.1062	1.1062
H8	2.6639	3.1643	2.7285	3.8153	2.1757	3.1334	1.1007		1.7898	1.7898
H9	3.8254	4.5904	3.2802	4.1772	2.1621	2.5854	1.1062	1.7898		1.7715
H10	3.8254	4.5904	3.2802	4.1772	2.1621	2.5854	1.1062	1.7898	1.7715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.784	C1	C3	C5	124.206
N2	C1	C3	179.182	C3	C5	H6	117.204
C3	C5	C7	126.287	H4	C3	C5	120.010
C5	C7	H8	112.099	C5	C7	H9	110.674
C5	C7	H10	110.674	H6	C5	C7	116.509
H8	C7	H9	108.392	H8	C7	H10	108.392
H9	C7	H10	106.405

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

using model chemistry: BLYP/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	0.038
2	N	-0.250
3	C	-0.075
4	H	0.153
5	C	-0.018
6	H	0.119
7	C	-0.427
8	H	0.160
9	H	0.150
10	H	0.150

	x	y	z	Total
	3.989	1.100	0.000	4.138
CHELPG
AIM
ESP

<r²>	129.639
(<r²>)^1/2	11.386

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

using model chemistry: BLYP/6-31G

States and conformations

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