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	hartrees
Energy at 0K	-210.229645
Energy at 298.15K	-210.234105
HF Energy	-210.229645
Nuclear repulsion energy	138.694335

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3056	7.51
2	A'	3155	3046	3.63
3	A'	3111	3004	11.64
4	A'	3026	2921	11.43
5	A'	2338	2258	27.27
6	A'	1701	1642	23.06
7	A'	1489	1437	19.20
8	A'	1419	1370	2.86
9	A'	1340	1294	1.22
10	A'	1320	1275	0.90
11	A'	1135	1096	0.06
12	A'	1040	1004	7.19
13	A'	914	882	7.37
14	A'	566	546	0.02
15	A'	399	385	1.38
16	A'	179	172	4.02
17	A"	3071	2965	9.98
18	A"	1479	1428	10.34
19	A"	1075	1038	1.17
20	A"	990	956	43.91
21	A"	816	787	1.43
22	A"	497	480	4.21
23	A"	197	190	1.91
24	A"	174	168	0.55

Atom	x (Å)	y (Å)	z (Å)
H1	2.616	0.309	0.000
H2	2.546	-1.219	0.881
H3	2.546	-1.219	-0.881
C4	2.181	-0.692	0.000
H5	0.177	-1.551	0.000
C6	0.707	-0.637	0.000
H7	0.524	1.430	0.000
C8	0.000	0.510	0.000
N9	-2.513	0.564	0.000
C10	-1.357	0.536	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7647	1.7647	1.0913	3.0674	2.1305	2.3727	2.6235	5.1353	3.9791
H2	1.7647		1.7619	1.0895	2.5495	2.1205	3.4462	3.2010	5.4358	4.3689
H3	1.7647	1.7619		1.0895	2.5495	2.1205	3.4462	3.2010	5.4358	4.3689
C4	1.0913	1.0895	1.0895		2.1804	1.4747	2.6914	2.4899	4.8588	3.7445
H5	3.0674	2.5495	2.5495	2.1804		1.0567	3.0012	2.0691	3.4219	2.5903
C6	2.1305	2.1205	2.1205	1.4747	1.0567		2.0749	1.3476	3.4367	2.3739
H7	2.3727	3.4462	3.4462	2.6914	3.0012	2.0749		1.0585	3.1586	2.0826
C8	2.6235	3.2010	3.2010	2.4899	2.0691	1.3476	1.0585		2.5138	1.3571
N9	5.1353	5.4358	5.4358	4.8588	3.4219	3.4367	3.1586	2.5138		1.1567
C10	3.9791	4.3689	4.3689	3.7445	2.5903	2.3739	2.0826	1.3571	1.1567

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.037	H1	C4	H3	108.037
H1	C4	C6	111.379	H2	C4	H3	107.908
H2	C4	C6	110.676	H3	C4	C6	110.676
C4	C6	H5	117.986	C4	C6	C8	123.760
H5	C6	C8	118.255	C6	C8	H7	118.667
C6	C8	C10	122.733	H7	C8	C10	118.600
C8	C10	N9	179.728

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

using model chemistry: B3LYP/TZVP

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	0.135
2	H	0.142
3	H	0.142
4	C	-0.379
5	H	0.160
6	C	-0.061
7	H	0.166
8	C	-0.205
9	N	-0.110
10	C	0.012

	x	y	z	Total
	4.743	-0.704	0.000	4.795
CHELPG
AIM
ESP

	x	y	z
x	11.657	-1.876	0.000
y	-1.876	6.920	0.000
z	0.000	0.000	4.850

<r²>	151.606
(<r²>)^1/2	12.313

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

using model chemistry: B3LYP/TZVP

States and conformations

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