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	hartrees
Energy at 0K	-35.410702
Energy at 298.15K	-35.415056
Nuclear repulsion energy	71.400185

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3209	3071	4.23
2	A'	3199	3062	13.96
3	A'	3173	3037	12.69
4	A'	3070	2938	14.16
5	A'	2346	2245	37.42
6	A'	1725	1651	21.86
7	A'	1477	1414	19.65
8	A'	1406	1345	3.09
9	A'	1310	1254	0.66
10	A'	1282	1227	0.68
11	A'	1135	1086	0.13
12	A'	1048	1003	6.61
13	A'	905	867	9.73
14	A'	548	525	0.03
15	A'	383	366	1.04
16	A'	169	162	3.30
17	A"	3138	3003	17.33
18	A"	1470	1407	13.29
19	A"	1061	1016	4.78
20	A"	998	956	58.76
21	A"	816	781	0.50
22	A"	487	467	3.48
23	A"	196	187	1.96
24	A"	170	163	0.20

Atom	x (Å)	y (Å)	z (Å)
H1	2.673	0.455	0.000
H2	2.677	-1.101	0.886
H3	2.677	-1.101	-0.886
C4	2.283	-0.573	0.000
H5	0.280	-1.575	0.000
C6	0.775	-0.598	0.000
H7	0.443	1.527	0.000
C8	0.000	0.527	0.000
N9	-2.630	0.417	0.000
C10	-1.449	0.457	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7904	1.7904	1.0995	3.1375	2.1700	2.4749	2.6740	5.3031	4.1218
H2	1.7904		1.7711	1.1036	2.5987	2.1572	3.5618	3.2561	5.5903	4.4983
H3	1.7904	1.7711		1.1036	2.5987	2.1572	3.5618	3.2561	5.5903	4.4983
C4	1.0995	1.1036	1.1036		2.2394	1.5081	2.7930	2.5346	5.0119	3.8717
H5	3.1375	2.5987	2.5987	2.2394		1.0952	3.1063	2.1204	3.5260	2.6679
C6	2.1700	2.1572	2.1572	1.5081	1.0952		2.1512	1.3664	3.5532	2.4618
H7	2.4749	3.5618	3.5618	2.7930	3.1063	2.1512		1.0938	3.2672	2.1731
C8	2.6740	3.2561	3.2561	2.5346	2.1204	1.3664	1.0938		2.6322	1.4504
N9	5.3031	5.5903	5.5903	5.0119	3.5260	3.5532	3.2672	2.6322		1.1819
C10	4.1218	4.4983	4.4983	3.8717	2.6679	2.4618	2.1731	1.4504	1.1819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.716	H1	C4	H3	108.716
H1	C4	C6	111.694	H2	C4	H3	106.722
H2	C4	C6	110.420	H3	C4	C6	110.420
C4	C6	H5	117.819	C4	C6	C8	123.645
H5	C6	C8	118.536	C6	C8	H7	121.553
C6	C8	C10	121.818	H7	C8	C10	116.629
C8	C10	N9	179.220

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

using model chemistry: B1B95/CEP-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	0.183
2	H	0.159
3	H	0.159
4	C	-0.451
5	H	0.313
6	C	-0.217
7	H	0.315
8	C	-0.198
9	N	0.380
10	C	-0.643

	x	y	z
x	11.190	-1.816	0.000
y	-1.816	6.212	0.000
z	0.000	0.000	4.049

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G*

States and conformations

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