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	hartrees
Energy at 0K	-208.885387
Energy at 298.15K	-208.890122
Nuclear repulsion energy	139.690183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3337	3038	4.12
2	A'	3310	3013	6.03
3	A'	3244	2953	17.48
4	A'	3163	2879	18.53
5	A'	2572	2341	59.59
6	A'	1847	1681	29.55
7	A'	1601	1458	16.12
8	A'	1539	1401	1.26
9	A'	1439	1310	3.77
10	A'	1421	1294	1.38
11	A'	1217	1108	0.11
12	A'	1080	984	5.64
13	A'	972	885	4.04
14	A'	609	554	0.46
15	A'	427	389	2.26
16	A'	196	178	5.80
17	A"	3211	2923	16.28
18	A"	1595	1452	7.66
19	A"	1186	1080	3.82
20	A"	1085	987	44.42
21	A"	897	816	4.42
22	A"	549	500	5.88
23	A"	214	194	1.24
24	A"	192	175	1.18

Atom	x (Å)	y (Å)	z (Å)
H1	2.643	0.439	0.000
H2	2.622	-1.089	0.873
H3	2.622	-1.089	-0.873
C4	2.246	-0.567	0.000
H5	0.271	-1.534	0.000
C6	0.752	-0.572	0.000
H7	0.422	1.499	0.000
C8	0.000	0.512	0.000
N9	-2.564	0.410	0.000
C10	-1.436	0.444	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7598	1.7598	1.0812	3.0853	2.1445	2.4612	2.6443	5.2078	4.0797
H2	1.7598		1.7454	1.0843	2.5466	2.1274	3.5068	3.1938	5.4685	4.4250
H3	1.7598	1.7454		1.0843	2.5466	2.1274	3.5068	3.1938	5.4685	4.4250
C4	1.0812	1.0843	1.0843		2.1991	1.4942	2.7556	2.4918	4.9086	3.8186
H5	3.0853	2.5466	2.5466	2.1991		1.0757	3.0363	2.0642	3.4378	2.6130
C6	2.1445	2.1274	2.1274	1.4942	1.0757		2.0965	1.3193	3.4585	2.4125
H7	2.4612	3.5068	3.5068	2.7556	3.0363	2.0965		1.0727	3.1786	2.1367
C8	2.6443	3.1938	3.1938	2.4918	2.0642	1.3193	1.0727		2.5664	1.4380
N9	5.2078	5.4685	5.4685	4.9086	3.4378	3.4585	3.1786	2.5664		1.1285
C10	4.0797	4.4250	4.4250	3.8186	2.6130	2.4125	2.1367	1.4380	1.1285

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.712	H1	C4	H3	108.712
H1	C4	C6	111.743	H2	C4	H3	107.198
H2	C4	C6	110.175	H3	C4	C6	110.175
C4	C6	H5	116.737	C4	C6	C8	124.555
H5	C6	C8	118.708	C6	C8	H7	122.095
C6	C8	C10	122.020	H7	C8	C10	115.884
C8	C10	N9	179.012

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

using model chemistry: HF/aug-cc-pVTZ

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	0.286
2	H	0.304
3	H	0.304
4	C	-0.744
5	H	0.284
6	C	-0.435
7	H	0.342
8	C	-0.047
9	N	-0.651
10	C	0.356

	x	y	z	Total
	5.017	-0.645	0.000	5.059
CHELPG
AIM
ESP

	x	y	z
x	10.966	-1.614	0.000
y	-1.614	7.102	0.000
z	0.000	0.000	5.490

<r²>	150.080
(<r²>)^1/2	12.251

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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