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	hartrees
Energy at 0K	-249.377295
Energy at 298.15K	-249.383775
Nuclear repulsion energy	192.119058

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3079	3073	16.63
2	A	3052	3046	26.72
3	A	3029	3023	6.17
4	A	2997	2991	2.92
5	A	2989	2984	16.10
6	A	2944	2938	28.19
7	A	2942	2936	7.22
8	A	2239	2234	9.63
9	A	1671	1668	2.01
10	A	1425	1423	10.77
11	A	1412	1409	6.48
12	A	1393	1391	8.46
13	A	1354	1352	2.35
14	A	1307	1305	2.27
15	A	1293	1290	1.10
16	A	1244	1242	7.57
17	A	1178	1176	0.24
18	A	1094	1092	0.43
19	A	1036	1034	5.92
20	A	1024	1022	1.40
21	A	954	953	37.08
22	A	921	919	9.44
23	A	903	901	1.91
24	A	867	865	0.97
25	A	742	740	0.54
26	A	544	543	0.94
27	A	436	435	0.30
28	A	351	351	0.41
29	A	283	283	1.01
30	A	257	256	5.01
31	A	204	204	1.05
32	A	133	133	3.71
33	A	70	70	2.37

Atom	x (Å)	y (Å)	z (Å)
H1	3.652	0.273	0.108
H2	3.128	-1.131	-0.847
H3	2.766	-1.066	0.909
C4	2.832	-0.463	-0.014
H5	1.507	0.853	-1.229
C6	1.526	0.229	-0.320
H7	0.397	-0.489	1.331
C8	0.408	0.136	0.425
C9	-0.892	0.861	0.102
N10	-2.934	-0.809	-0.169
C11	-2.035	-0.064	-0.055
H12	-0.785	1.448	-0.830
H13	-1.152	1.576	0.910

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7768	1.7942	1.1082	2.5931	2.1692	3.5597	3.2623	4.5822	6.6802	5.6992	4.6849	5.0416
H2	1.7768		1.7938	1.1082	2.5904	2.1668	3.5523	3.2595	4.5866	6.1091	5.3316	4.6870	5.3607
H3	1.7942	1.7938		1.1048	3.1368	2.1740	2.4754	2.6911	4.2136	5.8073	4.9988	4.6862	4.7263
C4	1.1082	1.1082	1.1048		2.2276	1.5094	2.7824	2.5354	3.9546	5.7789	4.8836	4.1715	4.5699
H5	2.5931	2.5904	3.1368	2.2276		1.1028	3.0961	2.1115	2.7437	4.8592	3.8425	2.4015	3.4882
C6	2.1692	2.1668	2.1740	1.5094	1.1028		2.1249	1.3467	2.5349	4.5817	3.5827	2.6622	3.2401
H7	3.5597	3.5523	2.4754	2.7824	3.0961	2.1249		1.1003	2.2351	3.6671	2.8312	3.1335	2.6153
C8	3.2623	3.2595	2.6911	2.5354	2.1115	1.3467	1.1003		1.5238	3.5235	2.4977	2.1729	2.1779
C9	4.5822	4.5866	4.2136	3.9546	2.7437	2.5349	2.2351	1.5238		2.6518	1.4788	1.1065	1.1097
N10	6.6802	6.1091	5.8073	5.7789	4.8592	4.5817	3.6671	3.5235	2.6518		1.1731	3.1862	3.1669
C11	5.6992	5.3316	4.9988	4.8836	3.8425	3.5827	2.8312	2.4977	1.4788	1.1731		2.1095	2.0982
H12	4.6849	4.6870	4.6862	4.1715	2.4015	2.6622	3.1335	2.1729	1.1065	3.1862	2.1095		1.7828
H13	5.0416	5.3607	4.7263	4.5699	3.4882	3.2401	2.6153	2.1779	1.1097	3.1669	2.0982	1.7828

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	106.583	H1	C4	H3	108.343
H1	C4	C6	111.004	H2	C4	H3	108.310
H2	C4	C6	110.820	H3	C4	C6	111.598
C4	C6	H5	116.166	C4	C6	C8	125.083
H5	C6	C8	118.751	C6	C8	H7	120.207
C6	C8	C9	123.919	H7	C8	C9	115.873
C8	C9	C11	112.572	C8	C9	H12	110.400
C8	C9	H13	110.597	C9	C11	N10	179.172
C11	C9	H12	108.514	C11	C9	H13	107.445
H12	C9	H13	107.110

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

using model chemistry: BLYP/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	-0.211
2	H	-0.208
3	H	-0.405
4	C	0.628
5	H	-0.942
6	C	0.971
7	H	-0.906
8	C	1.177
9	C	0.962
10	N	-0.179
11	C	-0.232
12	H	-0.406
13	H	-0.249

	x	y	z	Total
	3.758	2.266	0.314	4.399
CHELPG
AIM
ESP

	x	y	z
x	14.455	0.466	-0.625
y	0.466	8.959	-0.176
z	-0.625	-0.176	8.457

<r²>	240.572
(<r²>)^1/2	15.510

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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