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	hartrees
Energy at 0K	-249.129072
Energy at 298.15K	-249.135566
Nuclear repulsion energy	192.903044

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3101	3049	16.42
2	A	3077	3026	29.86
3	A	3061	3010	1.57
4	A	3028	2978	15.59
5	A	3018	2968	2.72
6	A	2973	2924	23.42
7	A	2963	2914	7.72
8	A	2282	2244	8.08
9	A	1709	1680	2.09
10	A	1471	1447	10.51
11	A	1459	1435	7.92
12	A	1432	1408	9.65
13	A	1391	1368	2.28
14	A	1324	1302	1.48
15	A	1302	1281	0.45
16	A	1268	1247	6.60
17	A	1197	1177	0.20
18	A	1114	1096	0.50
19	A	1065	1047	4.35
20	A	1037	1020	0.07
21	A	971	955	29.09
22	A	934	919	13.52
23	A	926	911	2.06
24	A	879	865	0.29
25	A	742	730	0.62
26	A	553	544	0.79
27	A	442	434	0.41
28	A	371	365	0.39
29	A	284	280	1.02
30	A	257	253	4.60
31	A	209	205	1.38
32	A	132	130	3.36
33	A	71	70	1.94

Atom	x (Å)	y (Å)	z (Å)
H1	3.635	0.272	0.085
H2	3.105	-1.155	-0.821
H3	2.756	-1.037	0.929
C4	2.813	-0.462	-0.010
H5	1.486	0.813	-1.251
C6	1.513	0.218	-0.326
H7	0.401	-0.444	1.352
C8	0.405	0.151	0.430
C9	-0.889	0.864	0.093
N10	-2.913	-0.817	-0.161
C11	-2.020	-0.064	-0.054
H12	-0.779	1.440	-0.844
H13	-1.153	1.593	0.885

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7716	1.7883	1.1059	2.5877	2.1618	3.5470	3.2508	4.5623	6.6426	5.6667	4.6592	5.0306
H2	1.7716		1.7877	1.1059	2.5846	2.1593	3.5413	3.2495	4.5672	6.0633	5.2956	4.6711	5.3468
H3	1.7883	1.7877		1.1025	3.1281	2.1660	2.4654	2.6807	4.1946	5.7769	4.9723	4.6661	4.7113
C4	1.1059	1.1059	1.1025		2.2194	1.5002	2.7708	2.5236	3.9333	5.7391	4.8497	4.1490	4.5553
H5	2.5877	2.5846	3.1281	2.2194		1.1003	3.0877	2.1050	2.7286	4.8158	3.8063	2.3846	3.4827
C6	2.1618	2.1593	2.1660	1.5002	1.1003		2.1195	1.3432	2.5224	4.5486	3.5548	2.6489	3.2349
H7	3.5470	3.5413	2.4654	2.7708	3.0877	2.1195		1.0977	2.2271	3.6619	2.8255	3.1252	2.6044
C8	3.2508	3.2495	2.6807	2.5236	2.1050	1.3432	1.0977		1.5151	3.5063	2.4820	2.1649	2.1711
C9	4.5623	4.5672	4.1946	3.9333	2.7286	2.5224	2.2271	1.5151		2.6434	1.4700	1.1055	1.1085
N10	6.6426	6.0633	5.7769	5.7391	4.8158	4.5486	3.6619	3.5063	2.6434		1.1735	3.1809	3.1627
C11	5.6667	5.2956	4.9723	4.8497	3.8063	3.5548	2.8255	2.4820	1.4700	1.1735		2.1037	2.0924
H12	4.6592	4.6711	4.6661	4.1490	2.3846	2.6489	3.1252	2.1649	1.1055	3.1809	2.1037		1.7751
H13	5.0306	5.3468	4.7113	4.5553	3.4827	3.2349	2.6044	2.1711	1.1085	3.1627	2.0924	1.7751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	106.442	H1	C4	H3	108.148
H1	C4	C6	111.195	H2	C4	H3	108.100
H2	C4	C6	110.999	H3	C4	C6	111.742
C4	C6	H5	116.333	C4	C6	C8	125.034
H5	C6	C8	118.633	C6	C8	H7	120.201
C6	C8	C9	123.775	H7	C8	C9	116.024
C8	C9	C11	112.492	C8	C9	H12	110.428
C8	C9	H13	110.734	C9	C11	N10	179.018
C11	C9	H12	108.710	C11	C9	H13	107.660
H12	C9	H13	106.598

All results from a given calculation for C₅H₇N ((E)-3-Pentenenitrile)

using model chemistry: PBEPBEultrafine/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	0.177
2	H	0.181
3	H	0.174
4	C	-0.536
5	H	0.139
6	C	-0.088
7	H	0.153
8	C	-0.086
9	C	-0.443
10	N	-0.460
11	C	0.366
12	H	0.209
13	H	0.215

	x	y	z	Total
	3.560	2.161	0.283	4.174
CHELPG
AIM
ESP

	x	y	z
x	12.123	0.448	-0.809
y	0.448	6.746	-0.395
z	-0.809	-0.395	6.512

<r²>	236.935
(<r²>)^1/2	15.393

All results from a given calculation for C5H7N ((E)-3-Pentenenitrile)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₅H₇N ((E)-3-Pentenenitrile)