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	hartrees
Energy at 0K	-247.937830
Energy at 298.15K	-247.944847
HF Energy	-247.937830
Nuclear repulsion energy	195.599805

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3302	2993	15.15
2	A	3278	2971	22.82
3	A	3243	2940	0.39
4	A	3237	2934	17.11
5	A	3206	2906	25.33
6	A	3191	2892	8.17
7	A	3160	2864	32.87
8	A	2587	2345	19.42
9	A	1883	1707	2.40
10	A	1608	1457	11.21
11	A	1597	1448	6.71
12	A	1588	1440	7.86
13	A	1541	1397	2.83
14	A	1481	1343	3.93
15	A	1445	1310	0.20
16	A	1421	1288	10.64
17	A	1330	1206	0.07
18	A	1225	1110	0.94
19	A	1179	1069	3.40
20	A	1135	1028	3.35
21	A	1100	997	46.76
22	A	1039	942	6.85
23	A	1000	907	3.46
24	A	959	869	6.18
25	A	847	767	1.52
26	A	624	565	0.35
27	A	483	438	0.98
28	A	424	384	2.05
29	A	322	292	2.23
30	A	287	260	5.67
31	A	224	203	0.79
32	A	147	134	4.94
33	A	81	73	2.71

Atom	x (Å)	y (Å)	z (Å)
H1	3.585	0.272	0.089
H2	3.066	-1.127	-0.817
H3	2.729	-1.027	0.903
C4	2.786	-0.455	-0.013
H5	1.455	0.815	-1.218
C6	1.488	0.224	-0.319
H7	0.413	-0.447	1.318
C8	0.408	0.145	0.421
C9	-0.882	0.853	0.095
N10	-2.865	-0.797	-0.159
C11	-2.010	-0.079	-0.054
H12	-0.791	1.419	-0.822
H13	-1.148	1.551	0.880

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7451	1.7563	1.0847	2.5575	2.1372	3.4773	3.1971	4.5052	6.5427	5.6078	4.6153	4.9664
H2	1.7451		1.7558	1.0846	2.5545	2.1357	3.4723	3.1952	4.5094	5.9757	5.2380	4.6214	5.2727
H3	1.7563	1.7558		1.0817	3.0854	2.1445	2.4230	2.6442	4.1507	5.6981	4.9262	4.6210	4.6557
C4	1.0847	1.0846	1.0817		2.1997	1.4967	2.7209	2.4905	3.8960	5.6632	4.8107	4.1190	4.5051
H5	2.5575	2.5545	3.0854	2.1997		1.0772	3.0192	2.0576	2.6814	4.7315	3.7634	2.3600	3.4236
C6	2.1372	2.1357	2.1445	1.4967	1.0772		2.0701	1.3112	2.4867	4.4736	3.5206	2.6224	3.1851
H7	3.4773	3.4723	2.4230	2.7209	3.0192	2.0701		1.0750	2.2058	3.6124	2.8086	3.0846	2.5730
C8	3.1971	3.1952	2.6442	2.4905	2.0576	1.3112	1.0750		1.5077	3.4545	2.4740	2.1466	2.1471
C9	4.5052	4.5094	4.1507	3.8960	2.6814	2.4867	2.2058	1.5077		2.5920	1.4707	1.0812	1.0838
N10	6.5427	5.9757	5.6981	5.6632	4.7315	4.4736	3.6124	3.4545	2.5920		1.1214	3.1069	3.0891
C11	5.6078	5.2380	4.9262	4.8107	3.7634	3.5206	2.8086	2.4740	1.4707	1.1214		2.0786	2.0674
H12	4.6153	4.6214	4.6210	4.1190	2.3600	2.6224	3.0846	2.1466	1.0812	3.1069	2.0786		1.7439
H13	4.9664	5.2727	4.6557	4.5051	3.4236	3.1851	2.5730	2.1471	1.0838	3.0891	2.0674	1.7439

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.116	H1	C4	H3	108.332
H1	C4	C6	110.763	H2	C4	H3	108.293
H2	C4	C6	110.645	H3	C4	C6	111.540
C4	C6	H5	116.491	C4	C6	C8	124.860
H5	C6	C8	118.649	C6	C8	H7	120.025
C6	C8	C9	123.668	H7	C8	C9	116.306
C8	C9	C11	112.330	C8	C9	H12	110.947
C8	C9	H13	110.834	C9	C11	N10	179.397
C11	C9	H12	108.114	C11	C9	H13	107.084
H12	C9	H13	107.311

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

using model chemistry: HF/Def2TZVPP

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	0.064
2	H	0.068
3	H	0.063
4	C	-0.135
5	H	0.054
6	C	-0.057
7	H	0.068
8	C	-0.117
9	C	0.090
10	N	-0.132
11	C	-0.161
12	H	0.096
13	H	0.100

	x	y	z	Total
	3.880	2.415	0.320	4.582
CHELPG
AIM
ESP

	x	y	z
x	12.112	0.523	-0.794
y	0.523	7.529	-0.151
z	-0.794	-0.151	7.261

<r²>	233.697
(<r²>)^1/2	15.287

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

using model chemistry: HF/Def2TZVPP

States and conformations

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