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	hartrees
Energy at 0K	-248.104054
Energy at 298.15K	-248.111026
Nuclear repulsion energy	198.687465

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3191	3070	6.06
2	A	3166	3045	6.59
3	A	3133	3014	21.56
4	A	3124	3005	21.75
5	A	3101	2983	0.70
6	A	3056	2939	23.11
7	A	3045	2930	11.65
8	A	2328	2240	9.39
9	A	1682	1618	12.70
10	A	1570	1510	7.96
11	A	1565	1506	8.24
12	A	1543	1484	7.91
13	A	1466	1410	2.76
14	A	1448	1393	0.61
15	A	1375	1323	0.44
16	A	1332	1281	0.11
17	A	1295	1246	0.67
18	A	1173	1128	1.28
19	A	1118	1076	4.61
20	A	1025	986	2.25
21	A	1005	967	6.28
22	A	969	932	2.06
23	A	868	835	4.70
24	A	830	799	11.48
25	A	803	772	35.22
26	A	705	678	1.20
27	A	625	601	5.43
28	A	425	409	0.04
29	A	404	388	0.54
30	A	246	236	0.59
31	A	220	212	2.45
32	A	157	151	3.45
33	A	50	48	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	-1.741	-0.112	-0.085
N2	-2.442	-1.041	-0.009
C3	-0.887	1.021	-0.178
H4	-1.353	1.940	-0.521
C5	0.419	0.996	0.134
H6	0.990	1.915	0.027
C7	1.185	-0.214	0.597
H8	0.502	-1.057	0.742
H9	1.656	0.010	1.565
C10	2.291	-0.598	-0.423
H11	1.843	-0.858	-1.387
H12	2.987	0.235	-0.576
H13	2.860	-1.460	-0.058

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1670	1.4219	2.1331	2.4366	3.4025	3.0062	2.5706	3.7782	4.0751	3.8852	4.7651	4.7936
N2	1.1670		2.5889	3.2151	3.5148	4.5299	3.7697	3.0386	4.5139	4.7719	4.5052	5.6052	5.3182
C3	1.4219	2.5889		1.0858	1.3423	2.0886	2.5337	2.6634	3.2442	3.5753	3.5279	3.9723	4.4949
H4	2.1331	3.2151	1.0858		2.1114	2.4058	3.5115	3.7439	4.1388	4.4417	4.3346	4.6624	5.4327
C5	2.4366	3.5148	1.3423	2.1114		1.0878	1.5051	2.1424	2.1330	2.5218	2.7894	2.7710	3.4678
H6	3.4025	4.5299	2.0886	2.4058	1.0878		2.2128	3.0956	2.5379	2.8660	3.2275	2.6784	3.8593
C7	3.0062	3.7697	2.5337	3.5115	1.5051	2.2128		1.0948	1.0987	1.5532	2.1877	2.1958	2.1876
H8	2.5706	3.0386	2.6634	3.7439	2.1424	3.0956	1.0948		1.7735	2.1838	2.5243	3.0946	2.5219
H9	3.7782	4.5139	3.2442	4.1388	2.1330	2.5379	1.0987	1.7735		2.1737	3.0824	2.5303	2.4983
C10	4.0751	4.7719	3.5753	4.4417	2.5218	2.8660	1.5532	2.1838	2.1737		1.0942	1.0957	1.0947
H11	3.8852	4.5052	3.5279	4.3346	2.7894	3.2275	2.1877	2.5243	3.0824	1.0942		1.7774	1.7781
H12	4.7651	5.6052	3.9723	4.6624	2.7710	2.6784	2.1958	3.0946	2.5303	1.0957	1.7774		1.7763
H13	4.7936	5.3182	4.4949	5.4327	3.4678	3.8593	2.1876	2.5219	2.4983	1.0947	1.7781	1.7763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.918	C1	C3	C5	123.624
N2	C1	C3	179.954	C3	C5	H6	118.141
C3	C5	C7	125.603	H4	C3	C5	120.458
C5	C7	H8	109.979	C5	C7	H9	109.009
C5	C7	C10	111.074	H6	C5	C7	116.240
C7	C10	H11	110.249	C7	C10	H12	110.793
C7	C10	H13	110.203	H8	C7	H9	107.908
H8	C7	C10	109.905	H9	C7	C10	108.895
H11	C10	H12	108.512	H11	C10	H13	108.646
H12	C10	H13	108.375

All results from a given calculation for C₅H₇N ((Z)-2-Pentenenitrile)

using model chemistry: B3LYP/3-21G*

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	C	0.282
2	N	-0.486
3	C	-0.175
4	H	0.236
5	C	-0.092
6	H	0.205
7	C	-0.461
8	H	0.226
9	H	0.216
10	C	-0.548
11	H	0.206
12	H	0.190
13	H	0.201

	x	y	z	Total
	3.096	2.359	-0.036	3.893
CHELPG
AIM
ESP

	x	y	z
x	10.683	1.054	0.647
y	1.054	7.499	-0.386
z	0.647	-0.386	4.782

<r²>	198.615
(<r²>)^1/2	14.093

All results from a given calculation for C5H7N ((Z)-2-Pentenenitrile)

using model chemistry: B3LYP/3-21G*

States and conformations

All results from a given calculation for C₅H₇N ((Z)-2-Pentenenitrile)