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	hartrees
Energy at 0K	-210.149447
Energy at 298.15K
Nuclear repulsion energy	137.846881

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3078	3069	13.38
2	A'	3067	3058	0.81
3	A'	3029	3020	12.49
4	A'	2948	2939	12.92
5	A'	2228	2222	16.83
6	A'	1633	1628	20.19
7	A'	1450	1446	17.76
8	A'	1377	1372	2.01
9	A'	1304	1300	0.57
10	A'	1286	1282	1.61
11	A'	1102	1098	0.09
12	A'	1010	1007	7.53
13	A'	887	884	8.03
14	A'	546	544	0.01
15	A'	386	385	1.40
16	A'	171	171	3.68
17	A"	2983	2974	11.13
18	A"	1440	1436	7.38
19	A"	1040	1036	0.49
20	A"	959	956	37.11
21	A"	788	785	0.75
22	A"	478	476	3.68
23	A"	194	194	1.57
24	A"	167	167	0.68

Atom	x (Å)	y (Å)	z (Å)
H1	2.676	0.381	0.000
H2	2.634	-1.168	0.880
H3	2.634	-1.168	-0.880
C4	2.252	-0.629	0.000
H5	0.252	-1.581	0.000
C6	0.754	-0.613	0.000
H7	0.466	1.490	0.000
C8	0.000	0.503	0.000
N9	-2.592	0.506	0.000
C10	-1.426	0.489	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7817	1.7817	1.0954	3.1189	2.1634	2.4723	2.6786	5.2694	4.1035
H2	1.7817		1.7593	1.0997	2.5728	2.1481	3.5404	3.2407	5.5573	4.4725
H3	1.7817	1.7593		1.0997	2.5728	2.1481	3.5404	3.2407	5.5573	4.4725
C4	1.0954	1.0997	1.0997		2.2157	1.4982	2.7713	2.5209	4.9756	3.8449
H5	3.1189	2.5728	2.5728	2.2157		1.0912	3.0782	2.0993	3.5274	2.6651
C6	2.1634	2.1481	2.1481	1.4982	1.0912		2.1219	1.3467	3.5283	2.4432
H7	2.4723	3.5404	3.5404	2.7713	3.0782	2.1219		1.0910	3.2123	2.1402
C8	2.6786	3.2407	3.2407	2.5209	2.0993	1.3467	1.0910		2.5920	1.4263
N9	5.2694	5.5573	5.5573	4.9756	3.5274	3.5283	3.2123	2.5920		1.1659
C10	4.1035	4.4725	4.4725	3.8449	2.6651	2.4432	2.1402	1.4263	1.1659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.522	H1	C4	H3	108.522
H1	C4	C6	112.110	H2	C4	H3	106.242
H2	C4	C6	110.619	H3	C4	C6	110.619
C4	C6	H5	116.797	C4	C6	C8	124.691
H5	C6	C8	118.512	C6	C8	H7	120.655
C6	C8	C10	123.517	H7	C8	C10	115.827
C8	C10	N9	178.648

All results from a given calculation for C₄H₅N ((E)-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	H	0.094
2	H	0.105
3	H	0.105
4	C	-0.254
5	H	0.118
6	C	-0.053
7	H	0.122
8	C	-0.091
9	N	-0.070
10	C	-0.077

	x	y	z	Total
	4.595	-0.714	0.000	4.651
CHELPG
AIM
ESP

<r²>	153.265
(<r²>)^1/2	12.380

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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