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	hartrees
Energy at 0K	-35.484647
Energy at 298.15K	-35.489007
Nuclear repulsion energy	71.804351

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	3060	12.61
2	A'	3146	3049	7.69
3	A'	3104	3009	17.61
4	A'	3013	2921	20.73
5	A'	2277	2208	24.96
6	A'	1672	1621	19.91
7	A'	1495	1449	17.86
8	A'	1420	1377	1.44
9	A'	1319	1278	1.01
10	A'	1301	1262	1.14
11	A'	1123	1089	0.03
12	A'	1016	984	6.70
13	A'	900	872	6.12
14	A'	548	531	0.03
15	A'	388	376	1.26
16	A'	174	169	3.55
17	A"	3065	2971	20.25
18	A"	1486	1441	9.54
19	A"	1064	1031	1.96
20	A"	981	951	44.19
21	A"	789	765	1.34
22	A"	482	467	3.25
23	A"	192	186	1.59
24	A"	170	164	0.47

Atom	x (Å)	y (Å)	z (Å)
H1	2.634	0.068	0.000
H2	2.395	-1.463	0.882
H3	2.395	-1.463	-0.882
C4	2.088	-0.883	0.000
H5	-0.035	-1.563	0.000
C6	0.595	-0.672	0.000
H7	0.584	1.462	0.000
C8	0.000	0.541	0.000
N9	-2.593	0.844	0.000
C10	-1.435	0.698	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7822	1.7822	1.0956	3.1278	2.1691	2.4798	2.6763	5.2846	4.1175
H2	1.7822		1.7637	1.0992	2.5870	2.1551	3.5515	3.2447	5.5660	4.4849
H3	1.7822	1.7637		1.0992	2.5870	2.1551	3.5515	3.2447	5.5660	4.4849
C4	1.0956	1.0992	1.0992		2.2298	1.5084	2.7860	2.5274	4.9898	3.8615
H5	3.1278	2.5870	2.5870	2.2298		1.0917	3.0881	2.1046	3.5128	2.6597
C6	2.1691	2.1551	2.1551	1.5084	1.0917		2.1337	1.3506	3.5299	2.4485
H7	2.4798	3.5515	3.5515	2.7860	3.0881	2.1337		1.0905	3.2364	2.1582
C8	2.6763	3.2447	3.2447	2.5274	2.1046	1.3506	1.0905		2.6109	1.4434
N9	5.2846	5.5660	5.5660	4.9898	3.5128	3.5299	3.2364	2.6109		1.1675
C10	4.1175	4.4849	4.4849	3.8615	2.6597	2.4485	2.1582	1.4434	1.1675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.583	H1	C4	H3	108.583
H1	C4	C6	111.830	H2	C4	H3	106.697
H2	C4	C6	110.491	H3	C4	C6	110.491
C4	C6	H5	117.185	C4	C6	C8	124.171
H5	C6	C8	118.644	C6	C8	H7	121.514
C6	C8	C10	122.377	H7	C8	C10	116.109
C8	C10	N9	179.070

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

using model chemistry: B3LYP/CEP-121G*

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	0.189
2	H	0.187
3	H	0.187
4	C	-0.597
5	H	0.212
6	C	-0.044
7	H	0.217
8	C	-0.151
9	N	0.019
10	C	-0.221

	x	y	z	Total
	4.562	-1.312	0.000	4.746
CHELPG
AIM
ESP

	x	y	z
x	10.968	-2.437	0.000
y	-2.437	7.488	0.000
z	0.000	0.000	4.499

<r²>	121.770
(<r²>)^1/2	11.035

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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