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	hartrees
Energy at 0K	-249.421107
Energy at 298.15K	-249.427926
Nuclear repulsion energy	194.279877

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3216	3092	5.49
2	A'	3176	3053	13.15
3	A'	3139	3018	41.84
4	A'	3046	2928	21.27
5	A'	3023	2906	24.93
6	A'	2254	2167	36.29
7	A'	1695	1630	24.96
8	A'	1532	1472	10.21
9	A'	1498	1440	22.06
10	A'	1445	1389	13.22
11	A'	1395	1341	2.84
12	A'	1343	1291	2.34
13	A'	1314	1264	6.04
14	A'	1126	1083	2.82
15	A'	1087	1045	2.30
16	A'	994	955	6.06
17	A'	901	866	6.65
18	A'	576	554	0.26
19	A'	511	492	0.60
20	A'	262	252	1.08
21	A'	149	143	3.07
22	A"	3134	3013	46.71
23	A"	3055	2937	14.92
24	A"	1529	1470	12.74
25	A"	1290	1240	0.13
26	A"	1121	1078	2.31
27	A"	1014	975	52.71
28	A"	883	849	9.63
29	A"	757	727	4.18
30	A"	489	470	3.02
31	A"	274	263	0.23
32	A"	177	170	0.09
33	A"	127	122	3.00

Atom	x (Å)	y (Å)	z (Å)
N1	-1.448	2.849	0.000
C2	-0.806	1.854	0.000
H3	1.075	0.823	0.000
C4	0.000	0.665	0.000
H5	-1.616	-0.686	0.000
C6	-0.529	-0.584	0.000
H7	-0.064	-2.465	0.875
H8	-0.064	-2.465	-0.875
C9	0.256	-1.875	0.000
H10	2.262	-2.723	0.000
H11	2.141	-1.195	-0.889
H12	2.141	-1.195	0.889
C13	1.789	-1.734	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1845	3.2362	2.6203	3.5397	3.5541	5.5606	5.5606	5.0223	6.6944	5.4800	5.4800	5.6109
C2	1.1845		2.1450	1.4360	2.6667	2.4538	4.4686	4.4686	3.8774	5.5101	4.3326	4.3326	4.4277
H3	3.2362	2.1450		1.0869	3.0859	2.1344	3.5878	3.5878	2.8201	3.7393	2.4493	2.4493	2.6545
C4	2.6203	1.4360	1.0869		2.1069	1.3570	3.2507	3.2507	2.5535	4.0741	2.9726	2.9726	2.9927
H5	3.5397	2.6667	3.0859	2.1069		1.0915	2.5175	2.5175	2.2174	4.3805	3.8945	3.8945	3.5624
C6	3.5541	2.4538	2.1344	1.3570	1.0915		2.1258	2.1258	1.5111	3.5168	2.8803	2.8803	2.5877
H7	5.5606	4.4686	3.5878	3.2507	2.5175	2.1258		1.7499	1.1023	2.4984	3.0960	2.5444	2.1753
H8	5.5606	4.4686	3.5878	3.2507	2.5175	2.1258	1.7499		1.1023	2.4984	2.5444	3.0960	2.1753
C9	5.0223	3.8774	2.8201	2.5535	2.2174	1.5111	1.1023	1.1023		2.1783	2.1928	2.1928	1.5397
H10	6.6944	5.5101	3.7393	4.0741	4.3805	3.5168	2.4984	2.4984	2.1783		1.7717	1.7717	1.0965
H11	5.4800	4.3326	2.4493	2.9726	3.8945	2.8803	3.0960	2.5444	2.1928	1.7717		1.7778	1.0975
H12	5.4800	4.3326	2.4493	2.9726	3.8945	2.8803	2.5444	3.0960	2.1928	1.7717	1.7778		1.0975
C13	5.6109	4.4277	2.6545	2.9927	3.5624	2.5877	2.1753	2.1753	1.5397	1.0965	1.0975	1.0975

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	178.722	C2	C4	H3	115.782
C2	C4	C6	122.915	H3	C4	C6	121.303
C4	C6	H5	118.341	C4	C6	C9	125.736
H5	C6	C9	115.924	C6	C9	H7	107.843
C6	C9	H8	107.843	C6	C9	C13	116.032
H7	C9	H8	105.076	H7	C9	C13	109.733
H8	C9	C13	109.733	C9	C13	H10	110.306
C9	C13	H11	111.397	C9	C13	H12	111.397
H10	C13	H11	107.708	H10	C13	H12	107.708
H11	C13	H12	108.172

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

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	N	-0.022
2	C	-0.192
3	H	0.253
4	C	-0.202
5	H	0.230
6	C	-0.107
7	H	0.207
8	H	0.207
9	C	-0.354
10	H	0.209
11	H	0.204
12	H	0.204
13	C	-0.637

	x	y	z	Total
	2.150	-4.634	0.000	5.109
CHELPG
AIM
ESP

	x	y	z
x	7.686	-1.826	0.000
y	-1.826	12.732	0.000
z	0.000	0.000	5.146

<r²>	231.071
(<r²>)^1/2	15.201

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

using model chemistry: B3LYP/SDD

States and conformations

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