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	hartrees
Energy at 0K	-210.014920
Energy at 298.15K	-210.019269
Nuclear repulsion energy	136.633286

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3099	3075	22.92
2	A'	3089	3065	2.00
3	A'	3052	3028	13.91
4	A'	2957	2935	18.93
5	A'	2187	2171	17.83
6	A'	1647	1634	17.73
7	A'	1492	1481	17.16
8	A'	1422	1411	3.53
9	A'	1329	1319	0.66
10	A'	1319	1309	0.51
11	A'	1124	1115	0.56
12	A'	1024	1017	7.33
13	A'	906	899	7.90
14	A'	542	538	0.13
15	A'	386	384	1.06
16	A'	172	171	3.04
17	A"	3004	2982	18.52
18	A"	1484	1472	10.15
19	A"	1068	1060	0.34
20	A"	974	966	39.90
21	A"	810	804	0.33
22	A"	473	470	3.07
23	A"	192	190	1.95
24	A"	167	166	0.58

Atom	x (Å)	y (Å)	z (Å)
H1	2.687	0.389	0.000
H2	2.660	-1.166	0.886
H3	2.660	-1.166	-0.886
C4	2.269	-0.631	0.000
H5	0.263	-1.600	0.000
C6	0.761	-0.623	0.000
H7	0.476	1.491	0.000
C8	0.000	0.504	0.000
N9	-2.620	0.510	0.000
C10	-1.431	0.497	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7894	1.7894	1.1017	3.1350	2.1746	2.4696	2.6890	5.3081	4.1191
H2	1.7894		1.7714	1.1061	2.5922	2.1643	3.5511	3.2631	5.6100	4.5041
H3	1.7894	1.7714		1.1061	2.5922	2.1643	3.5511	3.2631	5.6100	4.5041
C4	1.1017	1.1061	1.1061		2.2279	1.5077	2.7777	2.5370	5.0205	3.8683
H5	3.1350	2.5922	2.5922	2.2279		1.0970	3.0980	2.1199	3.5722	2.6954
C6	2.1746	2.1643	2.1643	1.5077	1.0970		2.1326	1.3596	3.5661	2.4618
H7	2.4696	3.5511	3.5511	2.7777	3.0980	2.1326		1.0961	3.2485	2.1511
C8	2.6890	3.2631	3.2631	2.5370	2.1199	1.3596	1.0961		2.6202	1.4312
N9	5.3081	5.6100	5.6100	5.0205	3.5722	3.5661	3.2485	2.6202		1.1891
C10	4.1191	4.5041	4.5041	3.8683	2.6954	2.4618	2.1511	1.4312	1.1891

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.281	H1	C4	H3	108.281
H1	C4	C6	111.950	H2	C4	H3	106.400
H2	C4	C6	110.860	H3	C4	C6	110.860
C4	C6	H5	116.720	C4	C6	C8	124.373
H5	C6	C8	118.908	C6	C8	H7	120.176
C6	C8	C10	123.781	H7	C8	C10	116.044
C8	C10	N9	179.118

All results from a given calculation for C₄H₅N ((E)-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	H	0.141
2	H	0.152
3	H	0.152
4	C	-0.426
5	H	0.131
6	C	-0.015
7	H	0.149
8	C	-0.069
9	N	-0.248
10	C	0.033

	x	y	z	Total
	4.529	-0.720	0.000	4.586
CHELPG
AIM
ESP

<r²>	155.165
(<r²>)^1/2	12.457

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

using model chemistry: BLYP/6-31G

States and conformations

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