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	hartrees
Energy at 0K	-249.425232
Energy at 298.15K	-249.431898
Nuclear repulsion energy	194.172990

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3189	3056	11.75
2	A	3165	3033	24.82
3	A	3147	3016	3.13
4	A	3120	2990	1.28
5	A	3114	2984	12.47
6	A	3058	2931	5.40
7	A	3049	2921	22.78
8	A	2375	2276	14.14
9	A	1766	1692	2.34
10	A	1468	1406	12.78
11	A	1454	1393	7.90
12	A	1433	1374	10.47
13	A	1398	1339	3.44
14	A	1348	1292	1.32
15	A	1329	1274	0.53
16	A	1287	1233	5.63
17	A	1217	1166	0.17
18	A	1138	1091	0.42
19	A	1098	1052	6.55
20	A	1060	1015	1.64
21	A	995	954	41.31
22	A	955	916	5.86
23	A	946	906	7.75
24	A	904	866	0.56
25	A	770	738	0.70
26	A	568	544	0.53
27	A	455	436	0.49
28	A	375	360	0.73
29	A	294	282	1.36
30	A	266	255	5.44
31	A	210	201	1.07
32	A	137	131	4.14
33	A	72	69	2.48

Atom	x (Å)	y (Å)	z (Å)
H1	3.612	0.273	0.116
H2	3.096	-1.110	-0.850
H3	2.733	-1.066	0.892
C4	2.801	-0.457	-0.016
H5	1.489	0.860	-1.209
C6	1.510	0.230	-0.315
H7	0.393	-0.501	1.313
C8	0.402	0.128	0.421
C9	-0.880	0.851	0.104
N10	-2.904	-0.795	-0.170
C11	-2.013	-0.064	-0.054
H12	-0.776	1.435	-0.819
H13	-1.139	1.556	0.909

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7642	1.7804	1.0992	2.5710	2.1467	3.5214	3.2278	4.5296	6.6095	5.6375	4.6345	4.9849
H2	1.7642		1.7799	1.0991	2.5682	2.1447	3.5155	3.2257	4.5351	6.0466	5.2748	4.6336	5.3043
H3	1.7804	1.7799		1.0961	3.1106	2.1525	2.4440	2.6609	4.1653	5.7425	4.9415	4.6362	4.6761
C4	1.0992	1.0991	1.0961		2.2093	1.4931	2.7517	2.5078	3.9087	5.7173	4.8299	4.1253	4.5202
H5	2.5710	2.5682	3.1106	2.2093		1.0946	3.0693	2.0917	2.7090	4.8081	3.8011	2.3688	3.4462
C6	2.1467	2.1447	2.1525	1.4931	1.0946		2.1057	1.3335	2.5045	4.5335	3.5440	2.6323	3.2046
H7	3.5214	3.5155	2.4440	2.7517	3.0693	2.1057		1.0922	2.2159	3.6271	2.8012	3.1083	2.5964
C8	3.2278	3.2257	2.6609	2.5078	2.0917	1.3335	1.0922		1.5057	3.4833	2.4686	2.1524	2.1566
C9	4.5296	4.5351	4.1653	3.9087	2.7090	2.5045	2.2159	1.5057		2.6230	1.4643	1.0976	1.1007
N10	6.6095	6.0466	5.7425	5.7173	4.8081	4.5335	3.6271	3.4833	2.6230		1.1587	3.1505	3.1318
C11	5.6375	5.2748	4.9415	4.8299	3.8011	3.5440	2.8012	2.4686	1.4643	1.1587		2.0887	2.0774
H12	4.6345	4.6336	4.6362	4.1253	2.3688	2.6323	3.1083	2.1524	1.0976	3.1505	2.0887		1.7696
H13	4.9849	5.3043	4.6761	4.5202	3.4462	3.2046	2.5964	2.1566	1.1007	3.1318	2.0774	1.7696

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	106.740	H1	C4	H3	108.385
H1	C4	C6	110.896	H2	C4	H3	108.351
H2	C4	C6	110.740	H3	C4	C6	111.559
C4	C6	H5	116.406	C4	C6	C8	124.959
H5	C6	C8	118.635	C6	C8	H7	120.146
C6	C8	C9	123.688	H7	C8	C9	116.165
C8	C9	C11	112.431	C8	C9	H12	110.562
C8	C9	H13	110.718	C9	C11	N10	179.374
C11	C9	H12	108.378	C11	C9	H13	107.327
H12	C9	H13	107.223

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.016
2	H	0.016
3	H	-0.187
4	C	0.088
5	H	-0.645
6	C	0.575
7	H	-0.617
8	C	0.866
9	C	0.414
10	N	-0.317
11	C	-0.102
12	H	-0.130
13	H	0.024

	x	y	z	Total
	3.804	2.300	0.325	4.457
CHELPG
AIM
ESP

	x	y	z
x	13.474	0.467	-0.626
y	0.467	8.448	-0.147
z	-0.626	-0.147	8.003

<r²>	235.376
(<r²>)^1/2	15.342

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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