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	hartrees
Energy at 0K	-249.418347
Energy at 298.15K	-249.425208
Nuclear repulsion energy	196.806450

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3217	3071	1.82
2	A'	3192	3047	5.26
3	A'	3155	3012	18.69
4	A'	3067	2928	15.26
5	A'	3040	2902	13.38
6	A'	2368	2261	28.61
7	A'	1723	1645	29.79
8	A'	1509	1440	4.66
9	A'	1462	1395	12.06
10	A'	1419	1355	6.24
11	A'	1382	1319	7.52
12	A'	1337	1277	1.43
13	A'	1296	1237	2.06
14	A'	1123	1072	3.35
15	A'	1078	1029	5.16
16	A'	992	947	1.34
17	A'	911	870	4.33
18	A'	584	558	0.79
19	A'	515	492	0.07
20	A'	260	249	1.54
21	A'	147	140	4.28
22	A"	3146	3003	19.67
23	A"	3067	2928	7.00
24	A"	1502	1434	7.70
25	A"	1290	1231	0.13
26	A"	1105	1055	1.75
27	A"	1012	966	25.08
28	A"	861	822	7.38
29	A"	740	706	0.68
30	A"	506	483	6.35
31	A"	279	267	0.00
32	A"	185	177	0.02
33	A"	128	122	3.81

Atom	x (Å)	y (Å)	z (Å)
N1	-1.460	2.785	0.000
C2	-0.814	1.825	0.000
H3	1.071	0.830	0.000
C4	0.000	0.660	0.000
H5	-1.596	-0.680	0.000
C6	-0.514	-0.574	0.000
H7	-0.054	-2.435	0.868
H8	-0.054	-2.435	-0.868
C9	0.269	-1.844	0.000
H10	2.261	-2.678	0.000
H11	2.130	-1.158	-0.885
H12	2.130	-1.158	0.885
C13	1.782	-1.697	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1565	3.1980	2.5783	3.4669	3.4891	5.4750	5.4750	4.9412	6.6096	5.4053	5.4053	5.5314
C2	1.1565		2.1318	1.4218	2.6240	2.4177	4.4138	4.4138	3.8260	5.4530	4.2839	4.2839	4.3757
H3	3.1980	2.1318		1.0844	3.0645	2.1172	3.5606	3.5606	2.7921	3.7044	2.4200	2.4200	2.6252
C4	2.5783	1.4218	1.0844		2.0834	1.3362	3.2145	3.2145	2.5183	4.0313	2.9367	2.9367	2.9545
H5	3.4669	2.6240	3.0645	2.0834		1.0870	2.4927	2.4927	2.1984	4.3437	3.8597	3.8597	3.5277
C6	3.4891	2.4177	2.1172	1.3362	1.0870		2.1047	2.1047	1.4923	3.4825	2.8491	2.8491	2.5560
H7	5.4750	4.4138	3.5606	3.2145	2.4927	2.1047		1.7360	1.0982	2.4837	3.0779	2.5302	2.1603
H8	5.4750	4.4138	3.5606	3.2145	2.4927	2.1047	1.7360		1.0982	2.4837	2.5302	3.0779	2.1603
C9	4.9412	3.8260	2.7921	2.5183	2.1984	1.4923	1.0982	1.0982		2.1596	2.1728	2.1728	1.5205
H10	6.6096	5.4530	3.7044	4.0313	4.3437	3.4825	2.4837	2.4837	2.1596		1.7639	1.7639	1.0917
H11	5.4053	4.2839	2.4200	2.9367	3.8597	2.8491	3.0779	2.5302	2.1728	1.7639		1.7696	1.0933
H12	5.4053	4.2839	2.4200	2.9367	3.8597	2.8491	2.5302	3.0779	2.1728	1.7639	1.7696		1.0933
C13	5.5314	4.3757	2.6252	2.9545	3.5277	2.5560	2.1603	2.1603	1.5205	1.0917	1.0933	1.0933

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	179.015	C2	C4	H3	115.899
C2	C4	C6	122.435	H3	C4	C6	121.666
C4	C6	H5	118.217	C4	C6	C9	125.742
H5	C6	C9	116.041	C6	C9	H7	107.703
C6	C9	H8	107.703	C6	C9	C13	116.073
H7	C9	H8	104.440	H7	C9	C13	110.125
H8	C9	C13	110.125	C9	C13	H10	110.457
C9	C13	H11	111.414	C9	C13	H12	111.414
H10	C13	H11	107.669	H10	C13	H12	107.669
H11	C13	H12	108.055

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	N	-0.350
2	C	0.296
3	H	0.166
4	C	-0.244
5	H	0.156
6	C	-0.055
7	H	0.158
8	H	0.158
9	C	-0.284
10	H	0.153
11	H	0.157
12	H	0.157
13	C	-0.468

	x	y	z	Total
	2.147	-4.386	0.000	4.883
CHELPG
AIM
ESP

	x	y	z
x	8.126	-1.830	0.000
y	-1.830	12.606	0.000
z	0.000	0.000	5.534

<r²>	224.939
(<r²>)^1/2	14.998

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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