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	hartrees
Energy at 0K	-249.189204
Energy at 298.15K	-249.195917
Nuclear repulsion energy	195.444682

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3100	3068	4.29
2	A'	3085	3053	7.88
3	A'	3052	3020	26.18
4	A'	2975	2944	19.95
5	A'	2942	2911	17.09
6	A'	2246	2223	20.72
7	A'	1649	1632	28.17
8	A'	1477	1462	7.39
9	A'	1427	1412	19.71
10	A'	1383	1369	8.64
11	A'	1342	1328	5.61
12	A'	1300	1286	1.39
13	A'	1263	1250	2.06
14	A'	1090	1078	3.33
15	A'	1053	1042	5.83
16	A'	969	959	1.43
17	A'	885	875	5.74
18	A'	567	561	0.61
19	A'	501	495	0.10
20	A'	255	252	1.08
21	A'	143	141	3.46
22	A"	3042	3011	28.93
23	A"	2959	2928	10.07
24	A"	1474	1459	11.06
25	A"	1258	1245	0.11
26	A"	1068	1057	1.24
27	A"	958	948	35.48
28	A"	820	812	8.49
29	A"	713	705	0.59
30	A"	482	477	5.08
31	A"	278	276	0.02
32	A"	180	178	0.27
33	A"	125	123	3.13

Atom	x (Å)	y (Å)	z (Å)
N1	-1.439	2.822	0.000
C2	-0.799	1.843	0.000
H3	1.083	0.823	0.000
C4	0.000	0.666	0.000
H5	-1.617	-0.678	0.000
C6	-0.526	-0.577	0.000
H7	-0.076	-2.453	0.873
H8	-0.076	-2.453	-0.873
C9	0.254	-1.857	0.000
H10	2.250	-2.718	0.000
H11	2.138	-1.188	-0.890
H12	2.138	-1.188	0.890
C13	1.776	-1.726	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1696	3.2181	2.5922	3.5047	3.5200	5.5178	5.5178	4.9758	6.6562	5.4468	5.4468	5.5697
C2	1.1696		2.1408	1.4227	2.6506	2.4357	4.4430	4.4430	3.8468	5.4866	4.3135	4.3135	4.4011
H3	3.2181	2.1408		1.0947	3.0900	2.1331	3.5831	3.5831	2.8055	3.7290	2.4394	2.4394	2.6418
C4	2.5922	1.4227	1.0947		2.1029	1.3497	3.2395	3.2395	2.5354	4.0640	2.9665	2.9665	2.9792
H5	3.5047	2.6506	3.0900	2.1029		1.0965	2.5078	2.5078	2.2118	4.3725	3.8928	3.8928	3.5516
C6	3.5200	2.4357	2.1331	1.3497	1.0965		2.1171	2.1171	1.4984	3.5054	2.8739	2.8739	2.5724
H7	5.5178	4.4430	3.5831	3.2395	2.5078	2.1171		1.7459	1.1073	2.4981	3.0996	2.5493	2.1723
H8	5.5178	4.4430	3.5831	3.2395	2.5078	2.1171	1.7459		1.1073	2.4981	2.5493	3.0996	2.1723
C9	4.9758	3.8468	2.8055	2.5354	2.2118	1.4984	1.1073	1.1073		2.1738	2.1881	2.1881	1.5275
H10	6.6562	5.4866	3.7290	4.0640	4.3725	3.5054	2.4981	2.4981	2.1738		1.7740	1.7740	1.0998
H11	5.4468	4.3135	2.4394	2.9665	3.8928	2.8739	3.0996	2.5493	2.1881	1.7740		1.7807	1.1013
H12	5.4468	4.3135	2.4394	2.9665	3.8928	2.8739	2.5493	3.0996	2.1881	1.7740	1.7807		1.1013
C13	5.5697	4.4011	2.6418	2.9792	3.5516	2.5724	2.1723	2.1723	1.5275	1.0998	1.1013	1.1013

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	178.993	C2	C4	H3	115.899
C2	C4	C6	122.914	H3	C4	C6	121.187
C4	C6	H5	118.190	C4	C6	C9	125.724
H5	C6	C9	116.086	C6	C9	H7	107.739
C6	C9	H8	107.739	C6	C9	C13	116.447
H7	C9	H8	104.066	H7	C9	C13	110.049
H8	C9	C13	110.049	C9	C13	H10	110.609
C9	C13	H11	111.656	C9	C13	H12	111.656
H10	C13	H11	107.410	H10	C13	H12	107.410
H11	C13	H12	107.895

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

using model chemistry: PBEPBE/6-311G*

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	-0.236
2	C	0.084
3	H	0.234
4	C	-0.213
5	H	0.218
6	C	-0.126
7	H	0.238
8	H	0.238
9	C	-0.444
10	H	0.231
11	H	0.230
12	H	0.230
13	C	-0.684

	x	y	z	Total
	2.060	-4.362	0.000	4.824
CHELPG
AIM
ESP

	x	y	z
x	8.600	-2.030	0.000
y	-2.030	13.572	0.000
z	0.000	0.000	5.730

<r²>	228.286
(<r²>)^1/2	15.109

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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