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	hartrees
Energy at 0K	-210.114369
Energy at 298.15K	-210.118792
Nuclear repulsion energy	136.916417

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3198	3075	13.59
2	A'	3184	3061	11.86
3	A'	3145	3024	16.18
4	A'	3035	2918	16.79
5	A'	2255	2168	31.57
6	A'	1698	1633	21.42
7	A'	1509	1451	25.14
8	A'	1443	1387	12.45
9	A'	1339	1287	2.13
10	A'	1325	1274	0.01
11	A'	1147	1103	0.56
12	A'	1047	1007	9.71
13	A'	919	883	9.43
14	A'	560	538	0.34
15	A'	396	380	0.87
16	A'	178	172	2.71
17	A"	3105	2985	20.51
18	A"	1502	1444	16.86
19	A"	1090	1047	0.01
20	A"	1005	967	68.69
21	A"	838	806	0.19
22	A"	496	477	2.18
23	A"	184	177	2.11
24	A"	176	169	0.00

Atom	x (Å)	y (Å)	z (Å)
H1	2.682	0.405	0.000
H2	2.658	-1.141	0.882
H3	2.658	-1.141	-0.882
C4	2.272	-0.611	0.000
H5	0.273	-1.582	0.000
C6	0.767	-0.610	0.000
H7	0.457	1.498	0.000
C8	0.000	0.510	0.000
N9	-2.621	0.478	0.000
C10	-1.436	0.479	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7804	1.7804	1.0954	3.1234	2.1679	2.4793	2.6844	5.3034	4.1191
H2	1.7804		1.7643	1.0992	2.5806	2.1533	3.5477	3.2506	5.5910	4.4902
H3	1.7804	1.7643		1.0992	2.5806	2.1533	3.5477	3.2506	5.5910	4.4902
C4	1.0954	1.0992	1.0992		2.2229	1.5056	2.7823	2.5334	5.0125	3.8651
H5	3.1234	2.5806	2.5806	2.2229		1.0909	3.0858	2.1098	3.5523	2.6779
C6	2.1679	2.1533	2.1533	1.5056	1.0909		2.1302	1.3567	3.5576	2.4571
H7	2.4793	3.5477	3.5477	2.7823	3.0858	2.1302		1.0887	3.2419	2.1497
C8	2.6844	3.2506	3.2506	2.5334	2.1098	1.3567	1.0887		2.6208	1.4364
N9	5.3034	5.5910	5.5910	5.0125	3.5523	3.5576	3.2419	2.6208		1.1845
C10	4.1191	4.4902	4.4902	3.8651	2.6779	2.4571	2.1497	1.4364	1.1845

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.438	H1	C4	H3	108.438
H1	C4	C6	111.950	H2	C4	H3	106.750
H2	C4	C6	110.545	H3	C4	C6	110.545
C4	C6	H5	116.868	C4	C6	C8	124.445
H5	C6	C8	118.687	C6	C8	H7	120.781
C6	C8	C10	123.189	H7	C8	C10	116.030
C8	C10	N9	178.826

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

using model chemistry: B3LYP/SDD

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	0.215
2	H	0.223
3	H	0.223
4	C	-0.667
5	H	0.235
6	C	-0.070
7	H	0.244
8	C	-0.210
9	N	-0.020
10	C	-0.174

	x	y	z	Total
	4.826	-0.734	0.000	4.882
CHELPG
AIM
ESP

	x	y	z
x	10.910	-1.933	0.000
y	-1.933	6.189	0.000
z	0.000	0.000	3.794

<r²>	154.788
(<r²>)^1/2	12.441

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

using model chemistry: B3LYP/SDD

States and conformations

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