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	hartrees
Energy at 0K	-35.355365
Energy at 298.15K	-35.359785
Nuclear repulsion energy	71.160544

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3215	3079	7.91
2	A'	3201	3065	23.82
3	A'	3175	3040	15.97
4	A'	3061	2931	19.38
5	A'	2268	2171	33.85
6	A'	1717	1644	21.22
7	A'	1495	1432	23.35
8	A'	1432	1371	11.43
9	A'	1335	1279	1.43
10	A'	1312	1256	0.00
11	A'	1152	1103	0.29
12	A'	1058	1013	8.23
13	A'	921	882	10.19
14	A'	553	529	0.23
15	A'	389	373	0.86
16	A'	174	167	3.12
17	A"	3139	3006	27.20
18	A"	1487	1424	18.93
19	A"	1089	1043	1.19
20	A"	1019	976	73.50
21	A"	855	818	0.03
22	A"	491	471	2.82
23	A"	190	182	2.23
24	A"	174	166	0.07

Atom	x (Å)	y (Å)	z (Å)
H1	2.681	0.443	0.000
H2	2.687	-1.110	0.886
H3	2.687	-1.110	-0.886
C4	2.290	-0.584	0.000
H5	0.288	-1.588	0.000
C6	0.778	-0.609	0.000
H7	0.451	1.516	0.000
C8	0.000	0.521	0.000
N9	-2.642	0.440	0.000
C10	-1.451	0.467	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7878	1.7878	1.0993	3.1389	2.1746	2.4748	2.6821	5.3231	4.1316
H2	1.7878		1.7711	1.1038	2.6019	2.1636	3.5609	3.2654	5.6203	4.5154
H3	1.7878	1.7711		1.1038	2.6019	2.1636	3.5609	3.2654	5.6203	4.5154
C4	1.0993	1.1038	1.1038		2.2395	1.5123	2.7915	2.5423	5.0371	3.8851
H5	3.1389	2.6019	2.6019	2.2395		1.0949	3.1078	2.1278	3.5632	2.6909
C6	2.1746	2.1636	2.1636	1.5123	1.0949		2.1495	1.3711	3.5771	2.4740
H7	2.4748	3.5609	3.5609	2.7915	3.1078	2.1495		1.0926	3.2744	2.1716
C8	2.6821	3.2654	3.2654	2.5423	2.1278	1.3711	1.0926		2.6433	1.4515
N9	5.3231	5.6203	5.6203	5.0371	3.5632	3.5771	3.2744	2.6433		1.1918
C10	4.1316	4.5154	4.5154	3.8851	2.6909	2.4740	2.1716	1.4515	1.1918

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.479	H1	C4	H3	108.479
H1	C4	C6	111.773	H2	C4	H3	106.696
H2	C4	C6	110.622	H3	C4	C6	110.622
C4	C6	H5	117.516	C4	C6	C8	123.630
H5	C6	C8	118.854	C6	C8	H7	121.081
C6	C8	C10	122.419	H7	C8	C10	116.499
C8	C10	N9	179.117

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

using model chemistry: B1B95/CEP-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	0.179
2	H	0.158
3	H	0.158
4	C	-0.472
5	H	0.294
6	C	-0.178
7	H	0.305
8	C	-0.160
9	N	0.398
10	C	-0.683

	x	y	z	Total
	4.871	-0.657	0.000	4.915
CHELPG
AIM
ESP

	x	y	z
x	10.960	-1.884	0.000
y	-1.884	6.112	0.000
z	0.000	0.000	3.829

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G

States and conformations

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