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	hartrees
Energy at 0K	-247.925843
Energy at 298.15K	-247.932868
Nuclear repulsion energy	195.598472

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3297	2995	14.19
2	A	3273	2974	21.69
3	A	3238	2942	0.26
4	A	3232	2937	17.08
5	A	3201	2909	23.88
6	A	3187	2895	7.52
7	A	3156	2868	31.95
8	A	2583	2347	21.06
9	A	1879	1707	2.46
10	A	1608	1461	11.62
11	A	1598	1452	6.80
12	A	1589	1443	7.95
13	A	1541	1401	2.85
14	A	1480	1345	4.04
15	A	1444	1312	0.20
16	A	1420	1290	11.10
17	A	1329	1207	0.06
18	A	1224	1112	0.99
19	A	1178	1070	3.54
20	A	1135	1031	3.33
21	A	1099	998	47.02
22	A	1037	943	7.01
23	A	999	908	3.33
24	A	958	871	6.08
25	A	846	769	1.59
26	A	623	566	0.36
27	A	482	438	0.99
28	A	424	385	2.35
29	A	322	292	2.42
30	A	287	260	5.69
31	A	224	204	0.84
32	A	148	134	5.04
33	A	80	73	2.75

Atom	x (Å)	y (Å)	z (Å)
H1	3.590	0.273	0.103
H2	3.078	-1.111	-0.830
H3	2.734	-1.043	0.891
C4	2.795	-0.454	-0.014
H5	1.473	0.834	-1.207
C6	1.494	0.228	-0.315
H7	0.402	-0.471	1.307
C8	0.407	0.135	0.418
C9	-0.881	0.850	0.099
N10	-2.880	-0.790	-0.164
C11	-2.013	-0.079	-0.054
H12	-0.790	1.422	-0.814
H13	-1.141	1.542	0.893

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7462	1.7572	1.0848	2.5526	2.1380	3.4883	3.2017	4.5085	6.5626	5.6166	4.6208	4.9620
H2	1.7462		1.7568	1.0847	2.5493	2.1364	3.4841	3.2002	4.5147	6.0036	5.2521	4.6234	5.2730
H3	1.7572	1.7568		1.0820	3.0849	2.1465	2.4368	2.6506	4.1569	5.7176	4.9351	4.6265	4.6582
C4	1.0848	1.0847	1.0820		2.1975	1.4988	2.7333	2.4967	3.9019	5.6864	4.8223	4.1244	4.5053
H5	2.5526	2.5493	3.0849	2.1975		1.0783	3.0282	2.0647	2.6919	4.7613	3.7833	2.3709	3.4268
C6	2.1380	2.1364	2.1465	1.4988	1.0783		2.0770	1.3144	2.4903	4.4937	3.5304	2.6256	3.1831
H7	3.4883	3.4841	2.4368	2.7333	3.0282	2.0770		1.0763	2.2025	3.6108	2.7997	3.0829	2.5698
C8	3.2017	3.2002	2.6506	2.4967	2.0647	1.3144	1.0763		1.5075	3.4640	2.4749	2.1464	2.1452
C9	4.5085	4.5147	4.1569	3.9019	2.6919	2.4903	2.2025	1.5075		2.5991	1.4725	1.0812	1.0839
N10	6.5626	6.0036	5.7176	5.6864	4.7613	4.4937	3.6108	3.4640	2.5991		1.1266	3.1113	3.0942
C11	5.6166	5.2521	4.9351	4.8223	3.7833	3.5304	2.7997	2.4749	1.4725	1.1266		2.0796	2.0690
H12	4.6208	4.6234	4.6265	4.1244	2.3709	2.6256	3.0829	2.1464	1.0812	3.1113	2.0796		1.7468
H13	4.9620	5.2730	4.6582	4.5053	3.4268	3.1831	2.5698	2.1452	1.0839	3.0942	2.0690	1.7468

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.203	H1	C4	H3	108.387
H1	C4	C6	110.667	H2	C4	H3	108.355
H2	C4	C6	110.549	H3	C4	C6	111.537
C4	C6	H5	116.052	C4	C6	C8	124.989
H5	C6	C8	118.959	C6	C8	H7	120.302
C6	C8	C9	123.747	H7	C8	C9	115.949
C8	C9	C11	112.297	C8	C9	H12	110.945
C8	C9	H13	110.687	C9	C11	N10	179.645
C11	C9	H12	108.065	C11	C9	H13	107.082
H12	C9	H13	107.560

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

using model chemistry: HF/6-311+G(3df,2p)

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	0.137
2	H	0.137
3	H	0.117
4	C	-0.344
5	H	0.103
6	C	-0.176
7	H	0.117
8	C	-0.159
9	C	-0.082
10	N	-1.148
11	C	0.969
12	H	0.153
13	H	0.175

	x	y	z	Total
	3.905	2.431	0.311	4.610
CHELPG
AIM
ESP

	x	y	z
x	12.367	0.466	-0.720
y	0.466	7.855	-0.092
z	-0.720	-0.092	7.584

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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