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	hartrees
Energy at 0K	-210.233415
Energy at 298.15K	-210.237881
Nuclear repulsion energy	138.813349

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3055	7.75
2	A'	3151	3046	2.86
3	A'	3106	3002	11.46
4	A'	3022	2921	11.42
5	A'	2333	2255	24.30
6	A'	1701	1644	23.06
7	A'	1486	1436	17.95
8	A'	1415	1368	2.14
9	A'	1338	1294	1.04
10	A'	1319	1275	1.21
11	A'	1135	1097	0.07
12	A'	1039	1004	7.11
13	A'	912	881	7.46
14	A'	564	545	0.07
15	A'	398	384	1.58
16	A'	177	171	4.18
17	A"	3064	2962	9.75
18	A"	1476	1427	8.19
19	A"	1075	1039	0.88
20	A"	992	959	40.05
21	A"	817	790	1.25
22	A"	497	480	4.35
23	A"	200	194	1.56
24	A"	174	168	0.77

Atom	x (Å)	y (Å)	z (Å)
H1	2.656	0.400	0.000
H2	2.622	-1.139	0.875
H3	2.622	-1.139	-0.875
C4	2.242	-0.607	0.000
H5	0.256	-1.564	0.000
C6	0.752	-0.599	0.000
H7	0.453	1.489	0.000
C8	0.000	0.504	0.000
N9	-2.576	0.474	0.000
C10	-1.423	0.474	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7715	1.7715	1.0891	3.1007	2.1499	2.4567	2.6578	5.2327	4.0795
H2	1.7715		1.7507	1.0929	2.5584	2.1348	3.5185	3.2166	5.5134	4.4426
H3	1.7715	1.7507		1.0929	2.5584	2.1348	3.5185	3.2166	5.5134	4.4426
C4	1.0891	1.0929	1.0929		2.2040	1.4899	2.7554	2.5023	4.9381	3.8212
H5	3.1007	2.5584	2.5584	2.2040		1.0847	3.0588	2.0838	3.4892	2.6405
C6	2.1499	2.1348	2.1348	1.4899	1.0847		2.1089	1.3351	3.4969	2.4254
H7	2.4567	3.5185	3.5185	2.7554	3.0588	2.1089		1.0838	3.1954	2.1333
C8	2.6578	3.2166	3.2166	2.5023	2.0838	1.3351	1.0838		2.5766	1.4234
N9	5.2327	5.5134	5.5134	4.9381	3.4892	3.4969	3.1954	2.5766		1.1533
C10	4.0795	4.4426	4.4426	3.8212	2.6405	2.4254	2.1333	1.4234	1.1533

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.558	H1	C4	H3	108.558
H1	C4	C6	112.008	H2	C4	H3	106.437
H2	C4	C6	110.545	H3	C4	C6	110.545
C4	C6	H5	116.875	C4	C6	C8	124.603
H5	C6	C8	118.522	C6	C8	H7	120.991
C6	C8	C10	123.062	H7	C8	C10	115.947
C8	C10	N9	178.804

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

using model chemistry: B3LYP/cc-pVTZ

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	ESP
1	H	0.100	0.082
2	H	0.111	0.086
3	H	0.111	0.086
4	C	-0.266	-0.213
5	H	0.136	0.101
6	C	-0.071	0.086
7	H	0.140	0.219
8	C	-0.114	-0.405
9	N	-0.085	-0.471
10	C	-0.062	0.430

	x	y	z	Total
	4.683	-0.682	0.000	4.732
CHELPG
AIM
ESP	4.704	-0.668	0.000	4.751

	x	y	z
x	11.611	-1.790	0.000
y	-1.790	6.979	0.000
z	0.000	0.000	4.836

<r²>	151.255
(<r²>)^1/2	12.299

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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