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	hartrees
Energy at 0K	-210.149473
Energy at 298.15K
Nuclear repulsion energy	140.966406

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3096	3087	6.62
2	A	3074	3065	8.40
3	A	3041	3032	2.91
4	A	2950	2941	9.96
5	A	2225	2218	11.76
6	A	1619	1615	13.30
7	A	1447	1442	17.30
8	A	1393	1388	5.23
9	A	1370	1366	3.44
10	A	1237	1233	0.73
11	A	1095	1092	0.31
12	A	943	940	14.54
13	A	872	869	3.03
14	A	653	651	1.13
15	A	384	382	0.10
16	A	153	153	4.44
17	A	2983	2974	10.97
18	A	1445	1440	7.08
19	A	1038	1034	0.47
20	A	957	954	0.58
21	A	730	727	33.47
22	A	514	513	2.73
23	A	281	281	2.79
24	A	144	144	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-1.231	0.257	0.000
N2	-2.250	-0.310	0.000
C3	0.000	0.980	0.000
H4	-0.091	2.065	0.000
C5	1.218	0.400	0.000
H6	2.082	1.066	0.000
C7	1.506	-1.070	0.000
H8	0.592	-1.673	0.000
H9	2.107	-1.343	0.880
H10	2.107	-1.343	-0.880

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1661	1.4276	2.1372	2.4529	3.4099	3.0417	2.6552	3.8045	3.8045
N2	1.1661		2.5935	3.2095	3.5395	4.5448	3.8317	3.1520	4.5629	4.5629
C3	1.4276	2.5935		1.0890	1.3485	2.0833	2.5434	2.7180	3.2567	3.2567
H4	2.1372	3.2095	1.0890		2.1178	2.3916	3.5183	3.7999	4.1494	4.1494
C5	2.4529	3.5395	1.3485	2.1178		1.0907	1.4981	2.1652	2.1452	2.1452
H6	3.4099	4.5448	2.0833	2.3916	1.0907		2.2121	3.1174	2.5643	2.5643
C7	3.0417	3.8317	2.5434	3.5183	1.4981	2.2121		1.0944	1.0997	1.0997
H8	2.6552	3.1520	2.7180	3.7999	2.1652	3.1174	1.0944		1.7821	1.7821
H9	3.8045	4.5629	3.2567	4.1494	2.1452	2.5643	1.0997	1.7821		1.7594
H10	3.8045	4.5629	3.2567	4.1494	2.1452	2.5643	1.0997	1.7821	1.7594

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.601	C1	C3	C5	124.127
N2	C1	C3	178.700	C3	C5	H6	116.922
C3	C5	C7	126.549	H4	C3	C5	120.272
C5	C7	H8	112.339	C5	C7	H9	110.395
C5	C7	H10	110.395	H6	C5	C7	116.528
H8	C7	H9	108.627	H8	C7	H10	108.627
H9	C7	H10	106.247

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

using model chemistry: BLYP/cc-pVTZ

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	-0.066
2	N	-0.068
3	C	-0.106
4	H	0.125
5	C	-0.063
6	H	0.115
7	C	-0.255
8	H	0.111
9	H	0.104
10	H	0.104

	x	y	z	Total
	4.019	1.064	0.000	4.157
CHELPG
AIM
ESP

<r²>	128.336
(<r²>)^1/2	11.329

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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