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	hartrees
Energy at 0K	-210.075043
Energy at 298.15K	-210.079472
Nuclear repulsion energy	138.310347

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3192	3059	7.29
2	A'	3184	3052	4.68
3	A'	3149	3018	9.05
4	A'	3046	2920	11.72
5	A'	2354	2256	23.94
6	A'	1724	1652	23.06
7	A'	1490	1428	17.19
8	A'	1416	1357	2.24
9	A'	1333	1277	0.84
10	A'	1311	1257	0.64
11	A'	1140	1092	0.14
12	A'	1054	1010	6.63
13	A'	916	878	8.54
14	A'	562	539	0.04
15	A'	395	379	1.52
16	A'	175	168	3.98
17	A"	3109	2980	9.35
18	A"	1480	1419	9.34
19	A"	1066	1022	0.22
20	A"	991	950	39.36
21	A"	805	772	1.46
22	A"	502	481	5.81
23	A"	198	190	1.97
24	A"	174	167	0.68

Atom	x (Å)	y (Å)	z (Å)
H1	2.659	0.414	0.000
H2	2.633	-1.130	0.879
H3	2.633	-1.130	-0.879
C4	2.248	-0.598	0.000
H5	0.262	-1.566	0.000
C6	0.758	-0.597	0.000
H7	0.452	1.500	0.000
C8	0.000	0.510	0.000
N9	-2.589	0.457	0.000
C10	-1.425	0.470	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7768	1.7768	1.0929	3.1096	2.1533	2.4597	2.6606	5.2482	4.0844
H2	1.7768		1.7571	1.0966	2.5664	2.1385	3.5281	3.2243	5.5285	4.4500
H3	1.7768	1.7571		1.0966	2.5664	2.1385	3.5281	3.2243	5.5285	4.4500
C4	1.0929	1.0966	1.0966		2.2096	1.4902	2.7624	2.5066	4.9511	3.8255
H5	3.1096	2.5664	2.5664	2.2096		1.0890	3.0725	2.0932	3.4961	2.6444
C6	2.1533	2.1385	2.1385	1.4902	1.0890		2.1193	1.3418	3.5091	2.4298
H7	2.4597	3.5281	3.5281	2.7624	3.0725	2.1193		1.0881	3.2148	2.1410
C8	2.6606	3.2243	3.2243	2.5066	2.0932	1.3418	1.0881		2.5897	1.4257
N9	5.2482	5.5285	5.5285	4.9511	3.4961	3.5091	3.2148	2.5897		1.1641
C10	4.0844	4.4500	4.4500	3.8255	2.6444	2.4298	2.1410	1.4257	1.1641

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.485	H1	C4	H3	108.485
H1	C4	C6	112.021	H2	C4	H3	106.475
H2	C4	C6	110.592	H3	C4	C6	110.592
C4	C6	H5	117.041	C4	C6	C8	124.445
H5	C6	C8	118.514	C6	C8	H7	121.080
C6	C8	C10	122.770	H7	C8	C10	116.150
C8	C10	N9	179.017

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

using model chemistry: B3PW91/6-31G**

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	0.149
2	H	0.162
3	H	0.162
4	C	-0.435
5	H	0.153
6	C	-0.052
7	H	0.166
8	C	-0.128
9	N	-0.488
10	C	0.311

	x	y	z	Total
	4.620	-0.658	0.000	4.667
CHELPG
AIM
ESP

<r²>	151.404
(<r²>)^1/2	12.305

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

using model chemistry: B3PW91/6-31G**

States and conformations

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