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	hartrees
Energy at 0K	-249.386140
Energy at 298.15K	-249.392974
Nuclear repulsion energy	198.887050

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3198	3074	3.61
2	A	3161	3039	8.65
3	A	3138	3017	19.05
4	A	3130	3009	20.74
5	A	3099	2980	0.80
6	A	3049	2931	25.40
7	A	3031	2914	11.71
8	A	2342	2251	17.88
9	A	1697	1632	18.20
10	A	1499	1441	5.88
11	A	1492	1435	5.99
12	A	1471	1414	5.08
13	A	1418	1363	0.57
14	A	1399	1345	0.70
15	A	1331	1279	2.68
16	A	1287	1238	0.01
17	A	1250	1202	0.58
18	A	1137	1093	0.60
19	A	1087	1045	2.70
20	A	1038	998	4.38
21	A	1002	963	1.00
22	A	967	930	4.50
23	A	869	836	4.12
24	A	804	773	6.76
25	A	771	741	29.31
26	A	674	648	2.29
27	A	579	557	0.83
28	A	402	386	0.36
29	A	368	354	0.10
30	A	244	235	0.80
31	A	215	207	2.96
32	A	144	138	4.83
33	A	62	59	1.04

Atom	x (Å)	y (Å)	z (Å)
C1	-1.761	-0.112	-0.081
N2	-2.485	-1.016	-0.031
C3	-0.894	1.015	-0.150
H4	-1.360	1.949	-0.450
C5	0.414	0.959	0.134
H6	0.982	1.883	0.043
C7	1.181	-0.251	0.550
H8	0.512	-1.115	0.616
H9	1.576	-0.077	1.561
C10	2.351	-0.551	-0.394
H11	1.993	-0.769	-1.405
H12	3.040	0.298	-0.457
H13	2.917	-1.417	-0.040

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1594	1.4237	2.1320	2.4337	3.3949	3.0123	2.5809	3.7195	4.1476	4.0352	4.8336	4.8572
N2	1.1594		2.5830	3.1992	3.5116	4.5210	3.7900	3.0682	4.4622	4.8722	4.6911	5.6954	5.4173
C3	1.4237	2.5830		1.0859	1.3393	2.0767	2.5296	2.6650	3.1972	3.6112	3.6183	4.0105	4.5221
H4	2.1320	3.1992	1.0859		2.1131	2.3942	3.5064	3.7456	4.0949	4.4742	4.4201	4.6989	5.4575
C5	2.4337	3.5116	1.3393	2.1131		1.0894	1.4921	2.1317	2.1125	2.5121	2.8011	2.7718	3.4555
H6	3.3949	4.5210	2.0767	2.3942	1.0894		2.2031	3.0891	2.5500	2.8264	3.1860	2.6450	3.8263
C7	3.0123	3.7900	2.5296	3.5064	1.4921	2.2031		1.0945	1.0991	1.5336	2.1798	2.1848	2.1730
H8	2.5809	3.0682	2.6650	3.7456	2.1317	3.0891	1.0945		1.7613	2.1729	2.5296	3.0886	2.5111
H9	3.7195	4.4622	3.1972	4.0949	2.1125	2.5500	1.0991	1.7613		2.1563	3.0742	2.5215	2.4815
C10	4.1476	4.8722	3.6112	4.4742	2.5121	2.8264	1.5336	2.1729	2.1563		1.0939	1.0951	1.0936
H11	4.0352	4.6911	3.6183	4.4201	2.8011	3.1860	2.1798	2.5296	3.0742	1.0939		1.7698	1.7708
H12	4.8336	5.6954	4.0105	4.6989	2.7718	2.6450	2.1848	3.0886	2.5215	1.0951	1.7698		1.7690
H13	4.8572	5.4173	4.5221	5.4575	3.4555	3.8263	2.1730	2.5111	2.4815	1.0936	1.7708	1.7690

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.669	C1	C3	C5	123.459
N2	C1	C3	178.848	C3	C5	H6	117.168
C3	C5	C7	126.527	H4	C3	C5	120.872
C5	C7	H8	110.051	C5	C7	H9	108.267
C5	C7	C10	112.242	H6	C5	C7	116.302
C7	C10	H11	111.012	C7	C10	H12	111.343
C7	C10	H13	110.496	H8	C7	H9	106.819
H8	C7	C10	110.423	H9	C7	C10	108.857
H11	C10	H12	107.901	H11	C10	H13	108.097
H12	C10	H13	107.858

All results from a given calculation for C₅H₇N ((Z)-2-Pentenenitrile)

using model chemistry: B3PW91/6-31G(2df,p)

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	C	0.300
2	N	-0.362
3	C	-0.233
4	H	0.164
5	C	-0.025
6	H	0.142
7	C	-0.309
8	H	0.163
9	H	0.151
10	C	-0.444
11	H	0.157
12	H	0.144
13	H	0.152

	x	y	z	Total
	3.387	2.474	0.058	4.195
CHELPG
AIM
ESP

	x	y	z
x	11.909	0.982	0.533
y	0.982	8.351	-0.271
z	0.533	-0.271	5.853

<r²>	200.836
(<r²>)^1/2	14.172

All results from a given calculation for C5H7N ((Z)-2-Pentenenitrile)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₇N ((Z)-2-Pentenenitrile)