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	hartrees
Energy at 0K	-249.498107
Energy at 298.15K	-249.504870
HF Energy	-249.498107
Nuclear repulsion energy	198.064380

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3199	3079	4.43
2	A	3162	3043	12.31
3	A	3129	3012	28.63
4	A	3122	3004	31.54
5	A	3094	2978	0.85
6	A	3045	2931	35.44
7	A	3030	2916	16.07
8	A	2301	2214	23.45
9	A	1675	1612	17.49
10	A	1524	1466	6.37
11	A	1519	1462	6.71
12	A	1498	1442	5.64
13	A	1430	1376	1.05
14	A	1417	1364	0.66
15	A	1339	1289	3.51
16	A	1294	1245	0.19
17	A	1257	1210	0.62
18	A	1142	1099	0.65
19	A	1089	1048	3.58
20	A	1025	986	5.57
21	A	993	956	0.51
22	A	962	926	3.97
23	A	863	831	3.59
24	A	803	773	8.03
25	A	763	734	38.24
26	A	665	640	1.28
27	A	566	545	1.44
28	A	388	373	0.16
29	A	359	345	0.07
30	A	241	232	0.37
31	A	212	204	3.03
32	A	141	136	4.51
33	A	57	55	1.07

Atom	x (Å)	y (Å)	z (Å)
C1	-1.764	-0.119	-0.077
N2	-2.509	-1.015	-0.027
C3	-0.893	1.019	-0.159
H4	-1.367	1.944	-0.475
C5	0.421	0.968	0.132
H6	0.990	1.892	0.033
C7	1.199	-0.240	0.567
H8	0.531	-1.101	0.669
H9	1.620	-0.036	1.561
C10	2.348	-0.567	-0.405
H11	1.961	-0.808	-1.400
H12	3.039	0.277	-0.504
H13	2.919	-1.428	-0.044

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1659	1.4354	2.1384	2.4497	3.4120	3.0349	2.6058	3.7607	4.1500	4.0127	4.8381	4.8629
N2	1.1659		2.6007	3.2033	3.5412	4.5490	3.8338	3.1193	4.5300	4.8922	4.6804	5.7157	5.4432
C3	1.4354	2.6007		1.0862	1.3475	2.0845	2.5477	2.6852	3.2231	3.6175	3.6092	4.0162	4.5317
H4	2.1384	3.2033	1.0862		2.1259	2.4111	3.5272	3.7664	4.1216	4.4852	4.4167	4.7104	5.4706
C5	2.4497	3.5412	1.3475	2.1259		1.0899	1.5010	2.1403	2.1183	2.5216	2.8053	2.7805	3.4654
H6	3.4120	4.5490	2.0845	2.4111	1.0899		2.2084	3.0946	2.5402	2.8440	3.2076	2.6636	3.8411
C7	3.0349	3.8338	2.5477	3.5272	1.5010	2.2084		1.0945	1.0983	1.5410	2.1848	2.1911	2.1780
H8	2.6058	3.1193	2.6852	3.7664	2.1403	3.0946	1.0945		1.7652	2.1775	2.5318	3.0927	2.5133
H9	3.7607	4.5300	3.2231	4.1216	2.1183	2.5402	1.0983	1.7652		2.1634	3.0789	2.5254	2.4903
C10	4.1500	4.8922	3.6175	4.4852	2.5216	2.8440	1.5410	2.1775	2.1634		1.0941	1.0954	1.0941
H11	4.0127	4.6804	3.6092	4.4167	2.8053	3.2076	2.1848	2.5318	3.0789	1.0941		1.7724	1.7722
H12	4.8381	5.7157	4.0162	4.7104	2.7805	2.6636	2.1911	3.0927	2.5254	1.0954	1.7724		1.7706
H13	4.8629	5.4432	4.5317	5.4706	3.4654	3.8411	2.1780	2.5133	2.4903	1.0941	1.7722	1.7706

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.302	C1	C3	C5	123.328
N2	C1	C3	177.587	C3	C5	H6	117.180
C3	C5	C7	126.781	H4	C3	C5	121.370
C5	C7	H8	110.115	C5	C7	H9	108.164
C5	C7	C10	111.969	H6	C5	C7	116.036
C7	C10	H11	110.879	C7	C10	H12	111.303
C7	C10	H13	110.336	H8	C7	H9	107.215
H8	C7	C10	110.280	H9	C7	C10	108.951
H11	C10	H12	108.103	H11	C10	H13	108.168
H12	C10	H13	107.935

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

using model chemistry: TPSSh/6-31+G**

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	-0.171
2	N	-0.442
3	C	0.232
4	H	0.186
5	C	-0.109
6	H	0.159
7	C	-0.123
8	H	0.172
9	H	0.172
10	C	-0.568
11	H	0.168
12	H	0.157
13	H	0.166

	x	y	z	Total
	3.560	2.543	0.068	4.376
CHELPG
AIM
ESP

	x	y	z
x	12.998	1.229	0.427
y	1.229	9.176	-0.192
z	0.427	-0.192	6.822

<r²>	202.609
(<r²>)^1/2	14.234

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

using model chemistry: TPSSh/6-31+G**

States and conformations

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