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	hartrees
Energy at 0K	-249.148054
Energy at 298.15K	-249.154746
Nuclear repulsion energy	194.717811

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3111	3093	2.05
2	A'	3094	3076	5.88
3	A'	3064	3047	17.41
4	A'	2976	2959	16.14
5	A'	2943	2926	14.93
6	A'	2247	2234	19.53
7	A'	1652	1642	27.90
8	A'	1430	1422	4.26
9	A'	1382	1373	17.42
10	A'	1355	1347	5.12
11	A'	1320	1312	7.63
12	A'	1277	1270	0.82
13	A'	1234	1227	0.93
14	A'	1090	1083	5.59
15	A'	1049	1043	6.31
16	A'	963	958	0.89
17	A'	889	884	6.29
18	A'	565	562	0.52
19	A'	495	492	0.11
20	A'	252	251	0.97
21	A'	142	141	2.86
22	A"	3055	3037	18.72
23	A"	2966	2949	7.82
24	A"	1423	1415	7.24
25	A"	1233	1226	0.08
26	A"	1048	1042	1.29
27	A"	956	951	25.26
28	A"	815	810	7.83
29	A"	707	703	1.15
30	A"	477	474	3.92
31	A"	276	275	0.04
32	A"	178	177	0.31
33	A"	126	126	2.90

Atom	x (Å)	y (Å)	z (Å)
N1	-1.460	2.827	0.000
C2	-0.810	1.844	0.000
H3	1.089	0.832	0.000
C4	0.000	0.667	0.000
H5	-1.621	-0.687	0.000
C6	-0.522	-0.584	0.000
H7	-0.068	-2.462	0.878
H8	-0.068	-2.462	-0.878
C9	0.265	-1.860	0.000
H10	2.269	-2.719	0.000
H11	2.147	-1.177	-0.896
H12	2.147	-1.177	0.896
C13	1.787	-1.723	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1785	3.2365	2.6064	3.5174	3.5370	5.5385	5.5385	4.9941	6.6830	5.4625	5.4625	5.5888
C2	1.1785		2.1514	1.4280	2.6575	2.4445	4.4561	4.4561	3.8566	5.5045	4.3206	4.3206	4.4113
H3	3.2365	2.1514		1.1014	3.1064	2.1448	3.5995	3.5995	2.8152	3.7422	2.4409	2.4409	2.6481
C4	2.6064	1.4280	1.1014		2.1121	1.3557	3.2505	3.2505	2.5413	4.0766	2.9687	2.9687	2.9840
H5	3.5174	2.6575	3.1064	2.1121		1.1033	2.5162	2.5162	2.2210	4.3887	3.9032	3.9032	3.5612
C6	3.5370	2.4445	2.1448	1.3557	1.1033		2.1221	2.1221	1.4997	3.5145	2.8770	2.8770	2.5744
H7	5.5385	4.4561	3.5995	3.2505	2.5162	2.1221		1.7552	1.1149	2.5095	3.1144	2.5599	2.1806
H8	5.5385	4.4561	3.5995	3.2505	2.5162	2.1221	1.7552		1.1149	2.5095	2.5599	3.1144	2.1806
C9	4.9941	3.8566	2.8152	2.5413	2.2210	1.4997	1.1149	1.1149		2.1803	2.1928	2.1928	1.5275
H10	6.6830	5.5045	3.7422	4.0766	4.3887	3.5145	2.5095	2.5095	2.1803		1.7879	1.7879	1.1073
H11	5.4625	4.3206	2.4409	2.9687	3.9032	2.8770	3.1144	2.5599	2.1928	1.7879		1.7926	1.1092
H12	5.4625	4.3206	2.4409	2.9687	3.9032	2.8770	2.5599	3.1144	2.1928	1.7879	1.7926		1.1092
C13	5.5888	4.4113	2.6481	2.9840	3.5612	2.5744	2.1806	2.1806	1.5275	1.1073	1.1092	1.1092

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	178.941	C2	C4	H3	115.944
C2	C4	C6	122.810	H3	C4	C6	121.246
C4	C6	H5	118.023	C4	C6	C9	125.672
H5	C6	C9	116.305	C6	C9	H7	107.602
C6	C9	H8	107.602	C6	C9	C13	116.513
H7	C9	H8	103.838	H7	C9	C13	110.245
H8	C9	C13	110.245	C9	C13	H10	110.670
C9	C13	H11	111.554	C9	C13	H12	111.554
H10	C13	H11	107.531	H10	C13	H12	107.531
H11	C13	H12	107.810

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.118
2	C	-0.049
3	H	0.032
4	C	-0.011
5	H	0.014
6	C	-0.002
7	H	0.056
8	H	0.056
9	C	-0.050
10	H	0.038
11	H	0.049
12	H	0.049
13	C	-0.065

	x	y	z	Total
	2.033	-4.227	0.000	4.690
CHELPG
AIM
ESP

	x	y	z
x	8.595	-2.025	0.000
y	-2.025	13.456	0.000
z	0.000	0.000	5.530

<r²>	229.207
(<r²>)^1/2	15.140

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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