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	hartrees
Energy at 0K	-249.395790
Energy at 298.15K	-249.402466
Nuclear repulsion energy	193.103805

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	3054	21.39
2	A	3146	3027	30.21
3	A	3123	3004	6.29
4	A	3087	2970	23.51
5	A	3083	2966	3.92
6	A	3033	2918	29.68
7	A	3030	2915	9.82
8	A	2315	2227	8.65
9	A	1755	1688	1.29
10	A	1536	1478	11.17
11	A	1526	1468	9.80
12	A	1509	1451	13.25
13	A	1466	1410	3.65
14	A	1391	1339	1.59
15	A	1366	1314	0.76
16	A	1344	1293	3.18
17	A	1259	1211	0.38
18	A	1162	1118	1.30
19	A	1106	1064	0.05
20	A	1087	1045	1.98
21	A	1019	980	39.50
22	A	992	954	10.80
23	A	948	912	3.16
24	A	921	886	2.38
25	A	793	763	0.75
26	A	575	553	1.63
27	A	456	439	0.36
28	A	373	359	0.17
29	A	295	284	0.80
30	A	267	257	4.86
31	A	203	195	1.16
32	A	137	132	3.40
33	A	71	68	1.87

Atom	x (Å)	y (Å)	z (Å)
H1	3.631	0.270	0.104
H2	3.114	-1.134	-0.828
H3	2.757	-1.048	0.908
C4	2.819	-0.459	-0.013
H5	1.497	0.829	-1.231
C6	1.516	0.223	-0.323
H7	0.400	-0.468	1.329
C8	0.408	0.138	0.424
C9	-0.888	0.857	0.098
N10	-2.922	-0.808	-0.164
C11	-2.026	-0.060	-0.053
H12	-0.776	1.438	-0.826
H13	-1.136	1.576	0.893

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7625	1.7748	1.0983	2.5791	2.1588	3.5332	3.2421	4.5577	6.6465	5.6694	4.6534	5.0057
H2	1.7625		1.7743	1.0982	2.5749	2.1566	3.5296	3.2413	4.5650	6.0806	5.3079	4.6634	5.3262
H3	1.7748	1.7743		1.0949	3.1124	2.1615	2.4629	2.6756	4.1919	5.7835	4.9777	4.6550	4.6950
C4	1.0983	1.0982	1.0949		2.2116	1.5033	2.7655	2.5218	3.9354	5.7528	4.8615	4.1453	4.5393
H5	2.5791	2.5749	3.1124	2.2116		1.0916	3.0716	2.0978	2.7304	4.8308	3.8192	2.3874	3.4641
C6	2.1588	2.1566	2.1615	1.5033	1.0916		2.1094	1.3387	2.5216	4.5584	3.5635	2.6421	3.2158
H7	3.5332	3.5296	2.4629	2.7655	3.0716	2.1094		1.0890	2.2204	3.6580	2.8224	3.1079	2.5941
C8	3.2421	3.2413	2.6756	2.5218	2.0978	1.3387	1.0890		1.5177	3.5106	2.4881	2.1572	2.1619
C9	4.5577	4.5650	4.1919	3.9354	2.7304	2.5216	2.2204	1.5177		2.6411	1.4691	1.0974	1.1003
N10	6.6465	6.0806	5.7835	5.7528	4.8308	4.5584	3.6580	3.5106	2.6411		1.1721	3.1762	3.1612
C11	5.6694	5.3079	4.9777	4.8615	3.8192	3.5635	2.8224	2.4881	1.4691	1.1721		2.0987	2.0895
H12	4.6534	4.6634	4.6550	4.1453	2.3874	2.6421	3.1079	2.1572	1.0974	3.1762	2.0987		1.7614
H13	5.0057	5.3262	4.6950	4.5393	3.4641	3.2158	2.5941	2.1619	1.1003	3.1612	2.0895	1.7614

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	106.728	H1	C4	H3	108.040
H1	C4	C6	111.202	H2	C4	H3	108.006
H2	C4	C6	111.032	H3	C4	C6	111.630
C4	C6	H5	116.022	C4	C6	C8	124.979
H5	C6	C8	118.999	C6	C8	H7	120.308
C6	C8	C9	123.845	H7	C8	C9	115.845
C8	C9	C11	112.816	C8	C9	H12	110.127
C8	C9	H13	110.320	C9	C11	N10	178.866
C11	C9	H12	108.853	C11	C9	H13	107.964
H12	C9	H13	106.538

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

using model chemistry: B3LYP/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	0.152
2	H	0.156
3	H	0.149
4	C	-0.461
5	H	0.123
6	C	-0.075
7	H	0.137
8	C	-0.063
9	C	-0.367
10	N	-0.272
11	C	0.131
12	H	0.191
13	H	0.197

	x	y	z	Total
	3.622	2.247	0.303	4.273
CHELPG
AIM
ESP

	x	y	z
x	11.420	0.567	-0.892
y	0.567	6.411	-0.415
z	-0.892	-0.415	6.245

<r²>	237.691
(<r²>)^1/2	15.417

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

using model chemistry: B3LYP/6-31G

States and conformations

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