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	hartrees
Energy at 0K	-249.367741
Energy at 298.15K	-249.374439
Nuclear repulsion energy	197.091251

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3097	3080	6.92
2	A	3068	3051	10.65
3	A	3042	3026	24.23
4	A	3034	3018	26.11
5	A	3005	2988	1.56
6	A	2967	2951	28.25
7	A	2936	2920	15.17
8	A	2229	2217	10.84
9	A	1616	1607	14.74
10	A	1469	1461	3.81
11	A	1462	1454	4.36
12	A	1441	1433	3.79
13	A	1387	1380	0.15
14	A	1366	1358	1.33
15	A	1302	1294	4.34
16	A	1256	1249	0.00
17	A	1227	1220	0.40
18	A	1109	1103	0.46
19	A	1056	1050	2.17
20	A	988	982	5.51
21	A	964	958	0.73
22	A	935	930	3.04
23	A	837	833	3.39
24	A	787	782	6.12
25	A	749	745	23.53
26	A	656	652	1.47
27	A	562	559	0.64
28	A	388	386	0.25
29	A	360	358	0.12
30	A	238	236	0.74
31	A	211	210	2.78
32	A	142	141	4.52
33	A	58	58	0.97

Atom	x (Å)	y (Å)	z (Å)
C1	-1.780	-0.112	-0.081
N2	-2.518	-1.021	-0.028
C3	-0.903	1.013	-0.156
H4	-1.369	1.952	-0.466
C5	0.416	0.967	0.134
H6	0.983	1.899	0.035
C7	1.201	-0.243	0.563
H8	0.535	-1.115	0.653
H9	1.616	-0.051	1.570
C10	2.373	-0.560	-0.403
H11	2.000	-0.803	-1.409
H12	3.060	0.296	-0.493
H13	2.952	-1.421	-0.034

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1722	1.4280	2.1391	2.4560	3.4189	3.0521	2.6268	3.7766	4.1894	4.0656	4.8745	4.9091
N2	1.1722		2.6000	3.2170	3.5477	4.5591	3.8448	3.1287	4.5370	4.9270	4.7294	5.7503	5.4839
C3	1.4280	2.6000		1.0928	1.3520	2.0926	2.5540	2.6926	3.2343	3.6433	3.6470	4.0421	4.5606
H4	2.1391	3.2170	1.0928		2.1255	2.4050	3.5328	3.7789	4.1316	4.5077	4.4532	4.7286	5.4980
C5	2.4560	3.5477	1.3520	2.1255		1.0956	1.5044	2.1486	2.1307	2.5394	2.8321	2.7986	3.4863
H6	3.4189	4.5591	2.0926	2.4050	1.0956		2.2173	3.1094	2.5620	2.8592	3.2285	2.6767	3.8605
C7	3.0521	3.8448	2.5540	3.5328	1.5044	2.2173		1.1009	1.1062	1.5518	2.2007	2.2055	2.1928
H8	2.6268	3.1287	2.6926	3.7789	2.1486	3.1094	1.1009		1.7729	2.1915	2.5491	3.1119	2.5312
H9	3.7766	4.5370	3.2343	4.1316	2.1307	2.5620	1.1062	1.7729		2.1738	3.0969	2.5425	2.4965
C10	4.1894	4.9270	3.6433	4.5077	2.5394	2.8592	1.5518	2.1915	2.1738		1.1005	1.1018	1.1003
H11	4.0656	4.7294	3.6470	4.4532	2.8321	3.2285	2.2007	2.5491	3.0969	1.1005		1.7809	1.7827
H12	4.8745	5.7503	4.0421	4.7286	2.7986	2.6767	2.2055	3.1119	2.5425	1.1018	1.7809		1.7807
H13	4.9091	5.4839	4.5606	5.4980	3.4863	3.8605	2.1928	2.5312	2.4965	1.1003	1.7827	1.7807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.480	C1	C3	C5	124.107
N2	C1	C3	178.772	C3	C5	H6	117.133
C3	C5	C7	126.712	H4	C3	C5	120.413
C5	C7	H8	110.148	C5	C7	H9	108.437
C5	C7	C10	112.373	H6	C5	C7	116.149
C7	C10	H11	110.991	C7	C10	H12	111.299
C7	C10	H13	110.383	H8	C7	H9	106.879
H8	C7	C10	110.248	H9	C7	C10	108.572
H11	C10	H12	107.927	H11	C10	H13	108.192
H12	C10	H13	107.926

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

using model chemistry: BLYP/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	0.291
2	N	-0.357
3	C	-0.170
4	H	0.113
5	C	0.040
6	H	0.090
7	C	-0.230
8	H	0.118
9	H	0.105
10	C	-0.334
11	H	0.118
12	H	0.106
13	H	0.111

	x	y	z	Total
	3.303	2.379	0.046	4.070
CHELPG
AIM
ESP

	x	y	z
x	12.395	1.034	0.542
y	1.034	8.601	-0.297
z	0.542	-0.297	5.941

<r²>	204.765
(<r²>)^1/2	14.310

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

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

States and conformations

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