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	hartrees
Energy at 0K	-247.975105
Energy at 298.15K	-247.981932
HF Energy	-247.975105
Nuclear repulsion energy	194.175579

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3173	3005	7.91
2	A	3148	2982	11.31
3	A	3127	2961	2.55
4	A	3098	2934	0.22
5	A	3096	2933	8.48
6	A	3046	2886	1.54
7	A	3040	2880	9.65
8	A	2402	2275	2.70
9	A	1785	1691	0.81
10	A	1555	1473	13.01
11	A	1550	1468	11.74
12	A	1512	1432	17.15
13	A	1467	1390	7.13
14	A	1398	1324	2.03
15	A	1374	1302	1.22
16	A	1344	1273	0.81
17	A	1280	1213	0.24
18	A	1164	1103	2.12
19	A	1114	1056	0.39
20	A	1079	1022	0.90
21	A	1025	971	48.74
22	A	993	941	11.55
23	A	962	912	2.19
24	A	918	869	2.88
25	A	800	757	0.89
26	A	624	591	1.60
27	A	472	447	0.59
28	A	449	425	0.02
29	A	323	306	1.31
30	A	269	254	4.50
31	A	184	174	1.58
32	A	158	149	2.65
33	A	65	61	1.77

Atom	x (Å)	y (Å)	z (Å)
H1	3.604	0.253	0.059
H2	3.047	-1.204	-0.774
H3	2.714	-0.994	0.959
C4	2.786	-0.473	0.000
H5	1.457	0.758	-1.281
C6	1.485	0.213	-0.338
H7	0.405	-0.359	1.373
C8	0.403	0.186	0.433
C9	-0.896	0.888	0.075
N10	-2.854	-0.849	-0.146
C11	-1.996	-0.073	-0.051
H12	-0.784	1.427	-0.873
H13	-1.163	1.619	0.849

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7688	1.7774	1.0959	2.5802	2.1561	3.5126	3.2231	4.5445	6.5544	5.6104	4.6367	5.0210
H2	1.7688		1.7770	1.0959	2.5749	2.1532	3.5077	3.2211	4.5431	5.9444	5.2180	4.6479	5.3218
H3	1.7774	1.7770		1.0935	3.1091	2.1567	2.4307	2.6474	4.1660	5.6783	4.9044	4.6316	4.6765
C4	1.0959	1.0959	1.0935		2.2186	1.5094	2.7512	2.5098	3.9262	5.6542	4.7989	4.1373	4.5487
H5	2.5802	2.5749	3.1091	2.2186		1.0890	3.0662	2.0919	2.7194	4.7389	3.7587	2.3747	3.4851
C6	2.1561	2.1532	2.1567	1.5094	1.0890		2.1036	1.3289	2.5091	4.4712	3.5045	2.6281	3.2245
H7	3.5126	3.5077	2.4307	2.7512	3.0662	2.1036		1.0869	2.2208	3.6285	2.8061	3.1058	2.5776
C8	3.2231	3.2211	2.6474	2.5098	2.0919	1.3289	1.0869		1.5195	3.4664	2.4614	2.1573	2.1631
C9	4.5445	4.5431	4.1660	3.9262	2.7194	2.5091	2.2208	1.5195		2.6264	1.4659	1.0959	1.0977
N10	6.5544	5.9444	5.6783	5.6542	4.7389	4.4712	3.6285	3.4664	2.6264		1.1606	3.1605	3.1527
C11	5.6104	5.2180	4.9044	4.7989	3.7587	3.5045	2.8061	2.4614	1.4659	1.1606		2.0956	2.0899
H12	4.6367	4.6479	4.6316	4.1373	2.3747	2.6281	3.1058	2.1573	1.0959	3.1605	2.0956		1.7736
H13	5.0210	5.3218	4.6765	4.5487	3.4851	3.2245	2.5776	2.1631	1.0977	3.1527	2.0899	1.7736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.611	H1	C4	H3	108.553
H1	C4	C6	110.705	H2	C4	H3	108.508
H2	C4	C6	110.467	H3	C4	C6	110.898
C4	C6	H5	116.328	C4	C6	C8	124.192
H5	C6	C8	119.479	C6	C8	H7	120.763
C6	C8	C9	123.358	H7	C8	C9	115.878
C8	C9	C11	111.057	C8	C9	H12	110.087
C8	C9	H13	110.437	C9	C11	N10	178.983
C11	C9	H12	108.916	C11	C9	H13	108.363
H12	C9	H13	107.900

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

using model chemistry: M06-2X/3-21G*

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	0.217
2	H	0.220
3	H	0.210
4	C	-0.613
5	H	0.202
6	C	-0.186
7	H	0.216
8	C	-0.155
9	C	-0.518
10	N	-0.452
11	C	0.322
12	H	0.264
13	H	0.273

	x	y	z	Total
	3.337	2.190	0.225	3.997
CHELPG
AIM
ESP

	x	y	z
x	10.364	0.356	-0.885
y	0.356	5.884	-0.367
z	-0.885	-0.367	5.874

<r²>	232.812
(<r²>)^1/2	15.258

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

using model chemistry: M06-2X/3-21G*

States and conformations

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