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	hartrees
Energy at 0K	-210.107068
Energy at 298.15K	-210.111532
Nuclear repulsion energy	138.305527

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3203	3070	4.88
2	A'	3194	3061	5.02
3	A'	3165	3033	6.29
4	A'	3057	2929	11.24
5	A'	2371	2272	24.73
6	A'	1737	1664	24.43
7	A'	1459	1399	18.53
8	A'	1395	1337	1.61
9	A'	1322	1267	0.69
10	A'	1293	1239	0.81
11	A'	1143	1095	0.27
12	A'	1060	1016	8.32
13	A'	914	875	9.28
14	A'	567	543	0.00
15	A'	397	380	1.54
16	A'	176	169	3.36
17	A"	3126	2996	5.99
18	A"	1451	1390	9.44
19	A"	1060	1016	0.49
20	A"	990	949	37.26
21	A"	807	773	1.31
22	A"	504	483	4.14
23	A"	205	196	1.94
24	A"	175	168	0.47

Atom	x (Å)	y (Å)	z (Å)
H1	2.660	0.422	0.000
H2	2.632	-1.130	0.882
H3	2.632	-1.130	-0.882
C4	2.247	-0.594	0.000
H5	0.259	-1.566	0.000
C6	0.760	-0.593	0.000
H7	0.451	1.508	0.000
C8	0.000	0.512	0.000
N9	-2.588	0.449	0.000
C10	-1.426	0.467	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7856	1.7856	1.0977	3.1176	2.1551	2.4623	2.6620	5.2487	4.0867
H2	1.7856		1.7634	1.1014	2.5687	2.1384	3.5352	3.2256	5.5248	4.4495
H3	1.7856	1.7634		1.1014	2.5687	2.1384	3.5352	3.2256	5.5248	4.4495
C4	1.0977	1.1014	1.1014		2.2123	1.4871	2.7653	2.5046	4.9462	3.8231
H5	3.1176	2.5687	2.5687	2.2123		1.0942	3.0802	2.0948	3.4884	2.6411
C6	2.1551	2.1384	2.1384	1.4871	1.0942		2.1238	1.3414	3.5062	2.4292
H7	2.4623	3.5352	3.5352	2.7653	3.0802	2.1238		1.0928	3.2180	2.1458
C8	2.6620	3.2256	3.2256	2.5046	2.0948	1.3414	1.0928		2.5889	1.4266
N9	5.2487	5.5248	5.5248	4.9462	3.4884	3.5062	3.2180	2.5889		1.1624
C10	4.0867	4.4495	4.4495	3.8231	2.6411	2.4292	2.1458	1.4266	1.1624

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.578	H1	C4	H3	108.578
H1	C4	C6	112.091	H2	C4	H3	106.367
H2	C4	C6	110.516	H3	C4	C6	110.516
C4	C6	H5	117.154	C4	C6	C8	124.545
H5	C6	C8	118.300	C6	C8	H7	121.160
C6	C8	C10	122.677	H7	C8	C10	116.163
C8	C10	N9	179.087

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

using model chemistry: mPW1PW91/cc-pVDZ

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	0.051
2	H	0.074
3	H	0.074
4	C	-0.037
5	H	0.040
6	C	-0.063
7	H	0.055
8	C	-0.024
9	N	-0.146
10	C	-0.023

	x	y	z	Total
	4.533	-0.649	0.000	4.580
CHELPG
AIM
ESP

<r²>	151.341
(<r²>)^1/2	12.302

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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