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	hartrees
Energy at 0K	-210.058726
Energy at 298.15K	-210.063164
Nuclear repulsion energy	138.567540

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3201	3057	7.25
2	A'	3194	3049	4.86
3	A'	3160	3017	8.77
4	A'	3057	2918	10.97
5	A'	2370	2263	23.02
6	A'	1734	1656	22.69
7	A'	1490	1423	16.58
8	A'	1415	1352	2.02
9	A'	1332	1271	0.79
10	A'	1310	1250	0.73
11	A'	1142	1090	0.12
12	A'	1057	1009	6.42
13	A'	916	875	8.24
14	A'	562	536	0.04
15	A'	396	378	1.53
16	A'	175	167	4.00
17	A"	3121	2980	8.93
18	A"	1480	1413	8.93
19	A"	1065	1017	0.33
20	A"	992	947	37.33
21	A"	806	770	1.37
22	A"	502	479	5.72
23	A"	202	193	1.95
24	A"	175	167	0.72

Atom	x (Å)	y (Å)	z (Å)
H1	2.649	0.422	0.000
H2	2.632	-1.119	0.877
H3	2.632	-1.119	-0.877
C4	2.245	-0.591	0.000
H5	0.264	-1.563	0.000
C6	0.758	-0.595	0.000
H7	0.450	1.498	0.000
C8	0.000	0.509	0.000
N9	-2.586	0.450	0.000
C10	-1.424	0.465	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7738	1.7738	1.0910	3.1038	2.1478	2.4484	2.6508	5.2351	4.0734
H2	1.7738		1.7541	1.0946	2.5638	2.1346	3.5185	3.2167	5.5183	4.4415
H3	1.7738	1.7541		1.0946	2.5638	2.1346	3.5185	3.2167	5.5183	4.4415
C4	1.0910	1.0946	1.0946		2.2068	1.4873	2.7541	2.4999	4.9413	3.8177
H5	3.1038	2.5638	2.5638	2.2068		1.0872	3.0667	2.0891	3.4886	2.6386
C6	2.1478	2.1346	2.1346	1.4873	1.0872		2.1150	1.3388	3.5025	2.4252
H7	2.4484	3.5185	3.5185	2.7541	3.0667	2.1150		1.0862	3.2114	2.1393
C8	2.6508	3.2167	3.2167	2.4999	2.0891	1.3388	1.0862		2.5863	1.4244
N9	5.2351	5.5183	5.5183	4.9413	3.4886	3.5025	3.2114	2.5863		1.1620
C10	4.0734	4.4415	4.4415	3.8177	2.6386	2.4252	2.1393	1.4244	1.1620

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.505	H1	C4	H3	108.505
H1	C4	C6	111.906	H2	C4	H3	106.501
H2	C4	C6	110.620	H3	C4	C6	110.620
C4	C6	H5	117.160	C4	C6	C8	124.320
H5	C6	C8	118.521	C6	C8	H7	121.070
C6	C8	C10	122.697	H7	C8	C10	116.233
C8	C10	N9	179.006

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

using model chemistry: B1B95/6-31G**

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	0.140
2	H	0.153
3	H	0.153
4	C	-0.405
5	H	0.144
6	C	-0.047
7	H	0.156
8	C	-0.117
9	N	-0.462
10	C	0.286

	x	y	z	Total
	4.569	-0.638	0.000	4.614
CHELPG
AIM
ESP

	x	y	z
x	10.796	-1.712	0.000
y	-1.712	6.191	0.000
z	0.000	0.000	3.707

<r²>	150.859
(<r²>)^1/2	12.282

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

using model chemistry: B1B95/6-31G**

States and conformations

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