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	hartrees
Energy at 0K	-249.355735
Energy at 298.15K	-249.362385
Nuclear repulsion energy	194.809614

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3179	3045	12.15
2	A	3156	3023	26.20
3	A	3140	3007	1.76
4	A	3109	2978	12.96
5	A	3106	2975	1.73
6	A	3048	2919	6.20
7	A	3046	2917	19.91
8	A	2383	2282	10.82
9	A	1765	1691	2.10
10	A	1483	1420	9.78
11	A	1472	1409	6.32
12	A	1445	1384	8.40
13	A	1404	1345	2.09
14	A	1344	1287	1.95
15	A	1327	1271	0.42
16	A	1288	1234	7.07
17	A	1215	1164	0.15
18	A	1133	1085	0.45
19	A	1091	1045	5.07
20	A	1063	1018	0.91
21	A	1011	968	25.06
22	A	952	912	7.24
23	A	944	904	6.40
24	A	902	864	0.54
25	A	772	739	0.69
26	A	569	545	0.31
27	A	452	432	0.66
28	A	393	376	1.00
29	A	293	281	1.39
30	A	262	251	4.44
31	A	211	202	1.01
32	A	135	129	3.96
33	A	72	69	2.14

Atom	x (Å)	y (Å)	z (Å)
H1	3.602	0.270	0.101
H2	3.083	-1.122	-0.832
H3	2.730	-1.047	0.901
C4	2.792	-0.456	-0.014
H5	1.478	0.836	-1.218
C6	1.501	0.225	-0.317
H7	0.394	-0.473	1.321
C8	0.402	0.137	0.422
C9	-0.880	0.851	0.099
N10	-2.890	-0.800	-0.165
C11	-2.006	-0.066	-0.054
H12	-0.775	1.430	-0.823
H13	-1.140	1.562	0.892

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7548	1.7713	1.0944	2.5637	2.1429	3.5120	3.2188	4.5202	6.5851	5.6204	4.6214	4.9782
H2	1.7548		1.7708	1.0943	2.5614	2.1406	3.5054	3.2163	4.5245	6.0188	5.2554	4.6256	5.2926
H3	1.7713	1.7708		1.0911	3.0989	2.1471	2.4413	2.6547	4.1569	5.7251	4.9294	4.6248	4.6668
C4	1.0944	1.0943	1.0911		2.2016	1.4907	2.7446	2.5006	3.9000	5.6943	4.8140	4.1152	4.5117
H5	2.5637	2.5614	3.0989	2.2016		1.0891	3.0550	2.0817	2.7007	4.7811	3.7822	2.3627	3.4395
C6	2.1429	2.1406	2.1471	1.4907	1.0891		2.0963	1.3268	2.4974	4.5112	3.5288	2.6245	3.1976
H7	3.5120	3.5054	2.4413	2.7446	3.0550	2.0963		1.0866	2.2074	3.6193	2.7955	3.0958	2.5844
C8	3.2188	3.2163	2.6547	2.5006	2.0817	1.3268	1.0866		1.5035	3.4727	2.4631	2.1464	2.1518
C9	4.5202	4.5245	4.1569	3.9000	2.7007	2.4974	2.2074	1.5035		2.6141	1.4601	1.0933	1.0962
N10	6.5851	6.0188	5.7251	5.6943	4.7811	4.5112	3.6193	3.4727	2.6141		1.1540	3.1426	3.1235
C11	5.6204	5.2554	4.9294	4.8140	3.7822	3.5288	2.7955	2.4631	1.4601	1.1540		2.0846	2.0724
H12	4.6214	4.6256	4.6248	4.1152	2.3627	2.6245	3.0958	2.1464	1.0933	3.1426	2.0846		1.7586
H13	4.9782	5.2926	4.6668	4.5117	3.4395	3.1976	2.5844	2.1518	1.0962	3.1235	2.0724	1.7586

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	106.597	H1	C4	H3	108.287
H1	C4	C6	111.056	H2	C4	H3	108.244
H2	C4	C6	110.874	H3	C4	C6	111.595
C4	C6	H5	116.299	C4	C6	C8	125.021
H5	C6	C8	118.680	C6	C8	H7	120.269
C6	C8	C9	123.740	H7	C8	C9	115.990
C8	C9	C11	112.419	C8	C9	H12	110.501
C8	C9	H13	110.763	C9	C11	N10	179.344
C11	C9	H12	108.597	C11	C9	H13	107.476
H12	C9	H13	106.875

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

using model chemistry: B1B95/6-31G(2df,p)

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	0.142
2	H	0.146
3	H	0.138
4	C	-0.447
5	H	0.103
6	C	-0.047
7	H	0.119
8	C	-0.050
9	C	-0.394
10	N	-0.322
11	C	0.273
12	H	0.166
13	H	0.172

	x	y	z	Total
	3.600	2.192	0.309	4.227
CHELPG
AIM
ESP

	x	y	z
x	11.955	0.372	-0.738
y	0.372	6.950	-0.343
z	-0.738	-0.343	6.704

<r²>	233.225
(<r²>)^1/2	15.272

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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