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	hartrees
Energy at 0K	-35.420783
Energy at 298.15K	-35.425204
Nuclear repulsion energy	71.370136

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3068	14.07
2	A'	3131	3051	15.33
3	A'	3092	3013	18.16
4	A'	2985	2909	24.54
5	A'	2212	2156	29.24
6	A'	1669	1626	19.19
7	A'	1509	1470	20.47
8	A'	1440	1403	5.89
9	A'	1333	1299	1.56
10	A'	1319	1285	0.16
11	A'	1138	1109	0.27
12	A'	1026	1000	8.61
13	A'	909	886	6.71
14	A'	549	535	0.34
15	A'	391	381	1.04
16	A'	176	172	2.97
17	A"	3052	2974	24.78
18	A"	1500	1462	13.06
19	A"	1085	1057	0.44
20	A"	994	969	53.64
21	A"	825	804	0.55
22	A"	481	469	1.91
23	A"	186	181	1.86
24	A"	171	167	0.27

Atom	x (Å)	y (Å)	z (Å)
H1	2.642	0.056	0.000
H2	2.407	-1.473	0.883
H3	2.407	-1.473	-0.883
C4	2.098	-0.895	0.000
H5	-0.028	-1.579	0.000
C6	0.599	-0.685	0.000
H7	0.591	1.453	0.000
C8	0.000	0.538	0.000
N9	-2.612	0.869	0.000
C10	-1.436	0.710	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7813	1.7813	1.0959	3.1310	2.1736	2.4814	2.6855	5.3166	4.1300
H2	1.7813		1.7654	1.0997	2.5926	2.1615	3.5554	3.2587	5.6089	4.5074
H3	1.7813	1.7654		1.0997	2.5926	2.1615	3.5554	3.2587	5.6089	4.5074
C4	1.0959	1.0997	1.0997		2.2331	1.5138	2.7898	2.5404	5.0293	3.8811
H5	3.1310	2.5926	2.5926	2.2331		1.0919	3.0948	2.1173	3.5595	2.6875
C6	2.1736	2.1615	2.1615	1.5138	1.0919		2.1380	1.3615	3.5669	2.4668
H7	2.4814	3.5554	3.5554	2.7898	3.0948	2.1380		1.0894	3.2561	2.1590
C8	2.6855	3.2587	3.2587	2.5404	2.1173	1.3615	1.0894		2.6330	1.4463
N9	5.3166	5.6089	5.6089	5.0293	3.5595	3.5669	3.2561	2.6330		1.1868
C10	4.1300	4.5074	4.5074	3.8811	2.6875	2.4668	2.1590	1.4463	1.1868

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.449	H1	C4	H3	108.449
H1	C4	C6	111.799	H2	C4	H3	106.773
H2	C4	C6	110.601	H3	C4	C6	110.601
C4	C6	H5	117.040	C4	C6	C8	124.058
H5	C6	C8	118.901	C6	C8	H7	121.060
C6	C8	C10	122.912	H7	C8	C10	116.028
C8	C10	N9	179.141

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

using model chemistry: B3LYP/CEP-121G

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	0.173
2	H	0.175
3	H	0.175
4	C	-0.597
5	H	0.177
6	C	0.023
7	H	0.192
8	C	-0.052
9	N	0.239
10	C	-0.506

	x	y	z	Total
	4.657	-1.384	0.000	4.859
CHELPG
AIM
ESP

	x	y	z
x	10.889	-2.524	0.000
y	-2.524	7.452	0.000
z	0.000	0.000	4.303

<r²>	123.413
(<r²>)^1/2	11.109

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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