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	hartrees
Energy at 0K	-249.363884
Energy at 298.15K	-249.370510
Nuclear repulsion energy	193.997879

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	3043	15.02
2	A	3155	3018	30.00
3	A	3138	3002	2.23
4	A	3105	2971	17.01
5	A	3103	2969	2.38
6	A	3047	2915	26.28
7	A	3047	2915	5.01
8	A	2376	2274	10.12
9	A	1767	1691	1.96
10	A	1514	1449	10.99
11	A	1503	1438	8.23
12	A	1479	1415	9.95
13	A	1437	1375	2.55
14	A	1370	1310	1.36
15	A	1344	1285	0.32
16	A	1313	1256	6.02
17	A	1236	1183	0.14
18	A	1147	1097	0.73
19	A	1092	1045	3.53
20	A	1076	1029	0.18
21	A	1008	964	33.69
22	A	963	921	12.65
23	A	951	910	2.71
24	A	908	869	0.66
25	A	771	737	0.71
26	A	571	546	0.59
27	A	453	433	0.56
28	A	385	368	0.68
29	A	294	281	1.26
30	A	264	253	4.96
31	A	208	199	1.14
32	A	136	130	3.78
33	A	71	68	2.06

Atom	x (Å)	y (Å)	z (Å)
H1	3.616	0.272	0.086
H2	3.090	-1.145	-0.818
H3	2.746	-1.032	0.920
C4	2.802	-0.459	-0.011
H5	1.480	0.812	-1.240
C6	1.505	0.219	-0.323
H7	0.401	-0.446	1.340
C8	0.404	0.147	0.426
C9	-0.885	0.858	0.094
N10	-2.899	-0.808	-0.161
C11	-2.012	-0.067	-0.054
H12	-0.780	1.431	-0.836
H13	-1.147	1.577	0.883

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7611	1.7757	1.0978	2.5716	2.1506	3.5250	3.2317	4.5385	6.6087	5.6399	4.6391	5.0022
H2	1.7611		1.7750	1.0978	2.5691	2.1482	3.5182	3.2291	4.5429	6.0342	5.2700	4.6490	5.3152
H3	1.7757	1.7750		1.0945	3.1092	2.1560	2.4535	2.6674	4.1753	5.7516	4.9511	4.6456	4.6863
C4	1.0978	1.0978	1.0945		2.2077	1.4961	2.7555	2.5113	3.9162	5.7141	4.8303	4.1335	4.5319
H5	2.5716	2.5691	3.1092	2.2077		1.0920	3.0663	2.0910	2.7147	4.7922	3.7911	2.3778	3.4624
C6	2.1506	2.1482	2.1560	1.4961	1.0920		2.1045	1.3335	2.5088	4.5257	3.5393	2.6375	3.2146
H7	3.5250	3.5182	2.4535	2.7555	3.0663	2.1045		1.0896	2.2148	3.6434	2.8120	3.1066	2.5877
C8	3.2317	3.2291	2.6674	2.5113	2.0910	1.3335	1.0896		1.5092	3.4889	2.4731	2.1550	2.1589
C9	4.5385	4.5429	4.1753	3.9162	2.7147	2.5088	2.2148	1.5092		2.6270	1.4661	1.0967	1.0996
N10	6.6087	6.0342	5.7516	5.7141	4.7922	4.5257	3.6434	3.4889	2.6270		1.1609	3.1561	3.1391
C11	5.6399	5.2700	4.9511	4.8303	3.7911	3.5393	2.8120	2.4731	1.4661	1.1609		2.0914	2.0813
H12	4.6391	4.6490	4.6456	4.1335	2.3778	2.6375	3.1066	2.1550	1.0967	3.1561	2.0914		1.7632
H13	5.0022	5.3152	4.6863	4.5319	3.4624	3.2146	2.5877	2.1589	1.0996	3.1391	2.0813	1.7632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	106.666	H1	C4	H3	108.176
H1	C4	C6	111.078	H2	C4	H3	108.126
H2	C4	C6	110.885	H3	C4	C6	111.714
C4	C6	H5	116.208	C4	C6	C8	125.022
H5	C6	C8	118.770	C6	C8	H7	120.238
C6	C8	C9	123.786	H7	C8	C9	115.976
C8	C9	C11	112.438	C8	C9	H12	110.581
C8	C9	H13	110.713	C9	C11	N10	179.320
C11	C9	H12	108.528	C11	C9	H13	107.568
H12	C9	H13	106.796

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	H	0.186	0.114
2	H	0.190	0.124
3	H	0.184	0.111
4	C	-0.559	-0.350
5	H	0.159	0.127
6	C	-0.112	-0.045
7	H	0.175	0.168
8	C	-0.113	-0.197
9	C	-0.455	-0.232
10	N	-0.481	-0.457
11	C	0.374	0.371
12	H	0.225	0.127
13	H	0.229	0.137

	x	y	z	Total
	3.615	2.229	0.289	4.257
CHELPG
AIM
ESP	3.622	2.248	0.283	4.272

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	234.896
(<r²>)^1/2	15.326

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

using model chemistry: B3PW91/6-31G*

States and conformations

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