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	hartrees
Energy at 0K	-210.092790
Energy at 298.15K	-210.097237
Nuclear repulsion energy	138.498174

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3218	3052	6.40
2	A'	3210	3044	4.99
3	A'	3170	3006	9.48
4	A'	3070	2911	11.81
5	A'	2378	2255	25.66
6	A'	1743	1653	23.14
7	A'	1515	1437	17.96
8	A'	1442	1367	2.44
9	A'	1350	1280	0.99
10	A'	1329	1260	0.48
11	A'	1154	1095	0.15
12	A'	1064	1009	6.38
13	A'	927	879	8.05
14	A'	567	538	0.05
15	A'	398	377	1.51
16	A'	177	167	4.11
17	A"	3131	2970	9.21
18	A"	1506	1428	10.04
19	A"	1082	1026	0.16
20	A"	1002	950	40.76
21	A"	813	771	1.68
22	A"	507	480	6.04
23	A"	200	189	1.88
24	A"	175	166	0.71

Atom	x (Å)	y (Å)	z (Å)
H1	2.653	0.421	0.000
H2	2.632	-1.123	0.879
H3	2.632	-1.123	-0.879
C4	2.246	-0.593	0.000
H5	0.263	-1.563	0.000
C6	0.757	-0.594	0.000
H7	0.450	1.500	0.000
C8	0.000	0.511	0.000
N9	-2.586	0.449	0.000
C10	-1.425	0.467	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7758	1.7758	1.0924	3.1063	2.1508	2.4540	2.6549	5.2392	4.0781
H2	1.7758		1.7571	1.0959	2.5646	2.1370	3.5232	3.2198	5.5195	4.4444
H3	1.7758	1.7571		1.0959	2.5646	2.1370	3.5232	3.2198	5.5195	4.4444
C4	1.0924	1.0959	1.0959		2.2075	1.4891	2.7585	2.5027	4.9428	3.8205
H5	3.1063	2.5646	2.5646	2.2075		1.0878	3.0695	2.0911	3.4879	2.6402
C6	2.1508	2.1370	2.1370	1.4891	1.0878		2.1169	1.3395	3.5016	2.4258
H7	2.4540	3.5232	3.5232	2.7585	3.0695	2.1169		1.0868	3.2125	2.1403
C8	2.6549	3.2198	3.2198	2.5027	2.0911	1.3395	1.0868		2.5865	1.4252
N9	5.2392	5.5195	5.5195	4.9428	3.4879	3.5016	3.2125	2.5865		1.1614
C10	4.0781	4.4444	4.4444	3.8205	2.6402	2.4258	2.1403	1.4252	1.1614

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.479	H1	C4	H3	108.479
H1	C4	C6	111.932	H2	C4	H3	106.575
H2	C4	C6	110.597	H3	C4	C6	110.597
C4	C6	H5	117.030	C4	C6	C8	124.369
H5	C6	C8	118.601	C6	C8	H7	121.146
C6	C8	C10	122.635	H7	C8	C10	116.219
C8	C10	N9	179.121

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

using model chemistry: mPW1PW91/6-31G*

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	0.194
2	H	0.204
3	H	0.204
4	C	-0.574
5	H	0.200
6	C	-0.086
7	H	0.212
8	C	-0.187
9	N	-0.487
10	C	0.321

	x	y	z	Total
	4.617	-0.645	0.000	4.662
CHELPG
AIM
ESP

<r²>	151.017
(<r²>)^1/2	12.289

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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