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	hartrees
Energy at 0K	-249.467150
Energy at 298.15K	-249.473967
HF Energy	-249.467150
Nuclear repulsion energy	199.986787

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3220	3080	2.37
2	A	3177	3039	8.12
3	A	3143	3007	21.95
4	A	3136	2999	23.70
5	A	3111	2976	0.38
6	A	3059	2926	27.56
7	A	3056	2923	10.57
8	A	2373	2270	24.54
9	A	1718	1644	20.02
10	A	1508	1443	8.63
11	A	1503	1438	7.35
12	A	1491	1426	4.21
13	A	1436	1374	1.09
14	A	1413	1352	1.74
15	A	1346	1288	1.29
16	A	1303	1246	0.32
17	A	1265	1211	0.74
18	A	1152	1102	0.44
19	A	1102	1054	3.50
20	A	1039	994	3.72
21	A	1020	976	0.67
22	A	967	925	4.86
23	A	871	834	3.30
24	A	817	782	6.24
25	A	770	737	37.41
26	A	678	648	1.72
27	A	582	556	1.12
28	A	404	387	0.46
29	A	371	355	0.05
30	A	233	223	1.26
31	A	207	198	2.80
32	A	145	139	4.93
33	A	39	37	1.10

Atom	x (Å)	y (Å)	z (Å)
C1	-1.737	-0.120	-0.080
N2	-2.448	-1.022	-0.026
C3	-0.886	1.022	-0.158
H4	-1.353	1.943	-0.476
C5	0.412	0.970	0.134
H6	0.976	1.891	0.033
C7	1.171	-0.238	0.564
H8	0.497	-1.090	0.656
H9	1.586	-0.048	1.557
C10	2.312	-0.565	-0.402
H11	1.923	-0.793	-1.394
H12	3.006	0.271	-0.493
H13	2.872	-1.430	-0.050

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1495	1.4263	2.1360	2.4190	3.3792	2.9810	2.5444	3.7055	4.0859	3.9468	4.7770	4.7917
N2	1.1495		2.5755	3.1927	3.4889	4.4960	3.7501	3.0243	4.4423	4.7968	4.5867	5.6250	5.3362
C3	1.4263	2.5755		1.0807	1.3313	2.0641	2.5182	2.6525	3.1938	3.5784	3.5655	3.9780	4.4886
H4	2.1360	3.1927	1.0807		2.1054	2.3847	3.4944	3.7289	4.0913	4.4416	4.3659	4.6686	5.4232
C5	2.4190	3.4889	1.3313	2.1054		1.0847	1.4905	2.1269	2.1075	2.5012	2.7801	2.7592	3.4422
H6	3.3792	4.4960	2.0641	2.3847	1.0847		2.2028	3.0826	2.5407	2.8293	3.1833	2.6494	3.8247
C7	2.9810	3.7501	2.5182	3.4944	1.4905	2.2028		1.0900	1.0932	1.5300	2.1697	2.1779	2.1657
H8	2.5444	3.0243	2.6525	3.7289	2.1269	3.0826	1.0900		1.7561	2.1650	2.5151	3.0768	2.5007
H9	3.7055	4.4423	3.1938	4.0913	2.1075	2.5407	1.0932	1.7561		2.1522	3.0625	2.5141	2.4790
C10	4.0859	4.7968	3.5784	4.4416	2.5012	2.8293	1.5300	2.1650	2.1522		1.0895	1.0908	1.0889
H11	3.9468	4.5867	3.5655	4.3659	2.7801	3.1833	2.1697	2.5151	3.0625	1.0895		1.7651	1.7647
H12	4.7770	5.6250	3.9780	4.6686	2.7592	2.6494	2.1779	3.0768	2.5141	1.0908	1.7651		1.7630
H13	4.7917	5.3362	4.4886	5.4232	3.4422	3.8247	2.1657	2.5007	2.4790	1.0889	1.7647	1.7630

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	116.182	C1	C3	C5	122.578
N2	C1	C3	178.344	C3	C5	H6	117.001
C3	C5	C7	126.265	H4	C3	C5	121.240
C5	C7	H8	110.046	C5	C7	H9	108.331
C5	C7	C10	111.794	H6	C5	C7	116.723
C7	C10	H11	110.720	C7	C10	H12	111.296
C7	C10	H13	110.438	H8	C7	H9	107.096
H8	C7	C10	110.310	H9	C7	C10	109.125
H11	C10	H12	108.105	H11	C10	H13	108.206
H12	C10	H13	107.963

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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	0.746
2	N	-0.785
3	C	-0.157
4	H	0.364
5	C	-0.679
6	H	0.439
7	C	-0.202
8	H	0.150
9	H	0.229
10	C	-0.905
11	H	0.295
12	H	0.273
13	H	0.233

	x	y	z	Total
	3.473	2.585	0.031	4.329
CHELPG
AIM
ESP

	x	y	z
x	12.886	0.904	0.337
y	0.904	9.453	-0.158
z	0.337	-0.158	7.518

<r²>	197.376
(<r²>)^1/2	14.049

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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