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	hartrees
Energy at 0K	-210.113440
Energy at 298.15K	-210.117885
Nuclear repulsion energy	138.677162

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3173	3054	11.73
2	A'	3164	3046	3.74
3	A'	3127	3010	12.24
4	A'	3034	2921	14.00
5	A'	2344	2257	23.98
6	A'	1717	1653	23.92
7	A'	1496	1441	21.58
8	A'	1419	1366	4.08
9	A'	1338	1289	1.28
10	A'	1318	1269	0.49
11	A'	1141	1099	0.06
12	A'	1052	1013	7.50
13	A'	916	882	8.01
14	A'	568	547	0.04
15	A'	398	383	1.49
16	A'	177	171	3.88
17	A"	3088	2973	12.39
18	A"	1487	1431	11.83
19	A"	1070	1030	0.39
20	A"	989	952	47.40
21	A"	806	776	1.68
22	A"	505	486	5.11
23	A"	195	188	1.75
24	A"	174	167	0.39

Atom	x (Å)	y (Å)	z (Å)
H1	2.660	0.401	0.000
H2	2.624	-1.141	0.877
H3	2.624	-1.141	-0.877
C4	2.241	-0.607	0.000
H5	0.254	-1.565	0.000
C6	0.753	-0.598	0.000
H7	0.455	1.496	0.000
C8	0.000	0.508	0.000
N9	-2.578	0.468	0.000
C10	-1.422	0.476	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7739	1.7739	1.0919	3.1078	2.1532	2.4623	2.6624	5.2389	4.0828
H2	1.7739		1.7542	1.0957	2.5629	2.1366	3.5251	3.2207	5.5156	4.4442
H3	1.7739	1.7542		1.0957	2.5629	2.1366	3.5251	3.2207	5.5156	4.4442
C4	1.0919	1.0957	1.0957		2.2062	1.4882	2.7593	2.5031	4.9377	3.8195
H5	3.1078	2.5629	2.5629	2.2062		1.0886	3.0681	2.0890	3.4866	2.6407
C6	2.1532	2.1366	2.1366	1.4882	1.0886		2.1151	1.3380	3.4975	2.4252
H7	2.4623	3.5251	3.5251	2.7593	3.0681	2.1151		1.0876	3.2024	2.1362
C8	2.6624	3.2207	3.2207	2.5031	2.0890	1.3380	1.0876		2.5785	1.4222
N9	5.2389	5.5156	5.5156	4.9377	3.4866	3.4975	3.2024	2.5785		1.1564
C10	4.0828	4.4442	4.4442	3.8195	2.6407	2.4252	2.1362	1.4222	1.1564

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.368	H1	C4	H3	108.368
H1	C4	C6	112.230	H2	C4	H3	106.357
H2	C4	C6	110.652	H3	C4	C6	110.652
C4	C6	H5	116.935	C4	C6	C8	124.592
H5	C6	C8	118.473	C6	C8	H7	121.039
C6	C8	C10	122.929	H7	C8	C10	116.032
C8	C10	N9	179.050

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

using model chemistry: B3PW91/6-311G*

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	0.237
2	H	0.247
3	H	0.247
4	C	-0.689
5	H	0.234
6	C	-0.135
7	H	0.245
8	C	-0.223
9	N	-0.277
10	C	0.113

	x	y	z	Total
	4.644	-0.677	0.000	4.693
CHELPG
AIM
ESP

<r²>	151.107
(<r²>)^1/2	12.293

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

using model chemistry: B3PW91/6-311G*

States and conformations

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