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	hartrees
Energy at 0K	-210.084713
Energy at 298.15K	-210.089017
Nuclear repulsion energy	137.009185

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3090	3074	14.64
2	A'	3081	3065	1.95
3	A'	3043	3027	13.03
4	A'	2954	2938	16.30
5	A'	2221	2210	24.60
6	A'	1633	1624	20.98
7	A'	1451	1443	19.93
8	A'	1377	1369	2.02
9	A'	1297	1290	0.62
10	A'	1279	1273	1.65
11	A'	1099	1093	0.09
12	A'	1012	1006	7.86
13	A'	886	882	8.48
14	A'	537	534	0.00
15	A'	383	381	1.17
16	A'	170	169	3.84
17	A"	2998	2982	11.00
18	A"	1442	1434	9.45
19	A"	1033	1027	0.51
20	A"	950	945	41.72
21	A"	775	771	1.13
22	A"	477	474	3.78
23	A"	193	192	2.06
24	A"	167	166	0.40

Atom	x (Å)	y (Å)	z (Å)
H1	2.686	0.392	0.000
H2	2.651	-1.163	0.884
H3	2.651	-1.163	-0.884
C4	2.266	-0.625	0.000
H5	0.258	-1.589	0.000
C6	0.761	-0.615	0.000
H7	0.464	1.501	0.000
C8	0.000	0.508	0.000
N9	-2.611	0.499	0.000
C10	-1.433	0.487	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7897	1.7897	1.1006	3.1335	2.1722	2.4830	2.6886	5.2981	4.1200
H2	1.7897		1.7689	1.1046	2.5862	2.1572	3.5583	3.2564	5.5887	4.4926
H3	1.7897	1.7689		1.1046	2.5862	2.1572	3.5583	3.2564	5.5887	4.4926
C4	1.1006	1.1046	1.1046		2.2269	1.5045	2.7866	2.5335	5.0047	3.8623
H5	3.1335	2.5862	2.5862	2.2269		1.0964	3.0967	2.1130	3.5485	2.6775
C6	2.1722	2.1572	2.1572	1.5045	1.0964		2.1364	1.3568	3.5515	2.4553
H7	2.4830	3.5583	3.5583	2.7866	3.0967	2.1364		1.0959	3.2345	2.1512
C8	2.6886	3.2564	3.2564	2.5335	2.1130	1.3568	1.0959		2.6110	1.4330
N9	5.2981	5.5887	5.5887	5.0047	3.5485	3.5515	3.2345	2.6110		1.1782
C10	4.1200	4.4926	4.4926	3.8623	2.6775	2.4553	2.1512	1.4330	1.1782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.494	H1	C4	H3	108.494
H1	C4	C6	112.050	H2	C4	H3	106.386
H2	C4	C6	110.609	H3	C4	C6	110.609
C4	C6	H5	116.923	C4	C6	C8	124.529
H5	C6	C8	118.549	C6	C8	H7	120.793
C6	C8	C10	123.282	H7	C8	C10	115.926
C8	C10	N9	178.564

All results from a given calculation for C₄H₅N ((E)-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	H	0.158
2	H	0.170
3	H	0.170
4	C	-0.633
5	H	0.141
6	C	0.132
7	H	0.149
8	C	0.359
9	N	-0.508
10	C	-0.137

	x	y	z	Total
	4.790	-0.744	0.000	4.847
CHELPG
AIM
ESP

<r²>	155.054
(<r²>)^1/2	12.452

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

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

States and conformations

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