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	hartrees
Energy at 0K	-210.099819
Energy at 298.15K	-210.104272
Nuclear repulsion energy	138.539690

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3213	3058	5.72
2	A'	3205	3049	5.05
3	A'	3169	3015	8.61
4	A'	3065	2916	11.05
5	A'	2378	2263	25.59
6	A'	1740	1655	23.63
7	A'	1497	1425	17.40
8	A'	1425	1356	2.39
9	A'	1340	1275	0.96
10	A'	1318	1254	0.55
11	A'	1148	1092	0.12
12	A'	1061	1010	6.57
13	A'	921	877	8.46
14	A'	567	539	0.04
15	A'	398	379	1.55
16	A'	176	168	4.06
17	A"	3130	2979	8.52
18	A"	1488	1416	9.65
19	A"	1074	1022	0.31
20	A"	999	950	40.20
21	A"	812	772	1.58
22	A"	506	481	5.90
23	A"	200	190	1.95
24	A"	175	167	0.70

Atom	x (Å)	y (Å)	z (Å)
H1	2.653	0.421	0.000
H2	2.631	-1.122	0.877
H3	2.631	-1.122	-0.877
C4	2.246	-0.592	0.000
H5	0.263	-1.562	0.000
C6	0.757	-0.594	0.000
H7	0.449	1.500	0.000
C8	0.000	0.511	0.000
N9	-2.586	0.448	0.000
C10	-1.424	0.466	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7744	1.7744	1.0914	3.1051	2.1496	2.4537	2.6541	5.2381	4.0771
H2	1.7744		1.7550	1.0949	2.5634	2.1352	3.5218	3.2181	5.5178	4.4425
H3	1.7744	1.7550		1.0949	2.5634	2.1352	3.5218	3.2181	5.5178	4.4425
C4	1.0914	1.0949	1.0949		2.2073	1.4883	2.7576	2.5018	4.9419	3.8194
H5	3.1051	2.5634	2.5634	2.2073		1.0874	3.0679	2.0897	3.4867	2.6385
C6	2.1496	2.1352	2.1352	1.4883	1.0874		2.1163	1.3392	3.5015	2.4254
H7	2.4537	3.5218	3.5218	2.7576	3.0679	2.1163		1.0863	3.2115	2.1396
C8	2.6541	3.2181	3.2181	2.5018	2.0897	1.3392	1.0863		2.5863	1.4250
N9	5.2381	5.5178	5.5178	4.9419	3.4867	3.5015	3.2115	2.5863		1.1614
C10	4.0771	4.4425	4.4425	3.8194	2.6385	2.4254	2.1396	1.4250	1.1614

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.509	H1	C4	H3	108.509
H1	C4	C6	111.956	H2	C4	H3	106.537
H2	C4	C6	110.573	H3	C4	C6	110.573
C4	C6	H5	117.099	C4	C6	C8	124.374
H5	C6	C8	118.527	C6	C8	H7	121.150
C6	C8	C10	122.643	H7	C8	C10	116.207
C8	C10	N9	179.084

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

using model chemistry: mPW1PW91/6-31G**

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	0.152
2	H	0.165
3	H	0.165
4	C	-0.441
5	H	0.158
6	C	-0.056
7	H	0.170
8	C	-0.132
9	N	-0.488
10	C	0.309

	x	y	z	Total
	4.632	-0.648	0.000	4.677
CHELPG
AIM
ESP

<r²>	150.934
(<r²>)^1/2	12.286

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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