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	hartrees
Energy at 0K	-249.129066
Energy at 298.15K	-249.135553
Nuclear repulsion energy	192.900498

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3102	3057	16.26
2	A	3077	3033	30.13
3	A	3061	3018	1.54
4	A	3028	2985	15.61
5	A	3017	2974	2.68
6	A	2974	2931	23.42
7	A	2962	2920	7.70
8	A	2282	2249	8.08
9	A	1709	1684	2.09
10	A	1471	1450	10.51
11	A	1459	1438	7.92
12	A	1432	1411	9.61
13	A	1391	1371	2.28
14	A	1323	1305	1.50
15	A	1302	1284	0.47
16	A	1268	1250	6.59
17	A	1197	1180	0.20
18	A	1114	1098	0.50
19	A	1065	1050	4.37
20	A	1037	1022	0.07
21	A	971	957	29.13
22	A	934	920	13.47
23	A	926	913	2.06
24	A	879	867	0.31
25	A	742	731	0.61
26	A	553	545	0.78
27	A	441	435	0.41
28	A	372	366	0.40
29	A	284	280	1.04
30	A	256	253	4.65
31	A	207	204	1.32
32	A	132	130	3.41
33	A	69	68	1.89

Atom	x (Å)	y (Å)	z (Å)
H1	3.636	0.272	0.084
H2	3.104	-1.155	-0.821
H3	2.756	-1.037	0.928
C4	2.813	-0.462	-0.010
H5	1.486	0.814	-1.250
C6	1.514	0.218	-0.325
H7	0.400	-0.446	1.352
C8	0.405	0.150	0.430
C9	-0.889	0.864	0.093
N10	-2.913	-0.817	-0.161
C11	-2.020	-0.064	-0.054
H12	-0.779	1.441	-0.844
H13	-1.153	1.593	0.885

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7715	1.7883	1.1059	2.5871	2.1619	3.5483	3.2515	4.5630	6.6431	5.6673	4.6600	5.0313
H2	1.7715		1.7877	1.1059	2.5846	2.1592	3.5408	3.2490	4.5667	6.0626	5.2950	4.6709	5.3463
H3	1.7883	1.7877		1.1024	3.1280	2.1660	2.4661	2.6811	4.1949	5.7774	4.9727	4.6665	4.7114
C4	1.1059	1.1059	1.1024		2.2192	1.5002	2.7712	2.5237	3.9335	5.7393	4.8499	4.1493	4.5553
H5	2.5871	2.5846	3.1280	2.2192		1.1003	3.0879	2.1051	2.7289	4.8168	3.8072	2.3852	3.4825
C6	2.1619	2.1592	2.1660	1.5002	1.1003		2.1197	1.3432	2.5225	4.5490	3.5551	2.6492	3.2347
H7	3.5483	3.5408	2.4661	2.7712	3.0879	2.1197		1.0977	2.2269	3.6610	2.8247	3.1251	2.6044
C8	3.2515	3.2490	2.6811	2.5237	2.1051	1.3432	1.0977		1.5151	3.5062	2.4819	2.1650	2.1710
C9	4.5630	4.5667	4.1949	3.9335	2.7289	2.5225	2.2269	1.5151		2.6434	1.4700	1.1055	1.1085
N10	6.6431	6.0626	5.7774	5.7393	4.8168	4.5490	3.6610	3.5062	2.6434		1.1735	3.1808	3.1627
C11	5.6673	5.2950	4.9727	4.8499	3.8072	3.5551	2.8247	2.4819	1.4700	1.1735		2.1036	2.0924
H12	4.6600	4.6709	4.6665	4.1493	2.3852	2.6492	3.1251	2.1650	1.1055	3.1808	2.1036		1.7751
H13	5.0313	5.3463	4.7114	4.5553	3.4825	3.2347	2.6044	2.1710	1.1085	3.1627	2.0924	1.7751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	106.441	H1	C4	H3	108.152
H1	C4	C6	111.201	H2	C4	H3	108.097
H2	C4	C6	110.987	H3	C4	C6	111.748
C4	C6	H5	116.314	C4	C6	C8	125.048
H5	C6	C8	118.639	C6	C8	H7	120.212
C6	C8	C9	123.784	H7	C8	C9	116.004
C8	C9	C11	112.486	C8	C9	H12	110.435
C8	C9	H13	110.730	C9	C11	N10	179.020
C11	C9	H12	108.706	C11	C9	H13	107.661
H12	C9	H13	106.603

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

using model chemistry: PBEPBE/6-31G*

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	0.177
2	H	0.181
3	H	0.174
4	C	-0.536
5	H	0.139
6	C	-0.088
7	H	0.153
8	C	-0.086
9	C	-0.443
10	N	-0.460
11	C	0.366
12	H	0.209
13	H	0.215

	x	y	z	Total
	3.560	2.161	0.283	4.174
CHELPG
AIM
ESP

	x	y	z
x	12.125	0.449	-0.809
y	0.449	6.747	-0.396
z	-0.809	-0.396	6.511

<r²>	236.950
(<r²>)^1/2	15.393

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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