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	hartrees
Energy at 0K	-249.395616
Energy at 298.15K	-249.402290
HF Energy	-249.395616
Nuclear repulsion energy	198.926462

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3124	3076	5.37
2	A	3093	3046	10.84
3	A	3061	3015	26.19
4	A	3054	3007	27.36
5	A	3028	2981	0.87
6	A	2983	2937	32.87
7	A	2966	2920	15.15
8	A	2242	2208	17.50
9	A	1631	1606	17.88
10	A	1477	1454	6.22
11	A	1470	1447	6.14
12	A	1454	1431	4.73
13	A	1397	1376	0.69
14	A	1374	1353	1.06
15	A	1311	1291	1.96
16	A	1267	1248	0.29
17	A	1231	1212	0.60
18	A	1120	1103	0.39
19	A	1065	1048	3.16
20	A	999	983	6.15
21	A	970	955	0.37
22	A	946	931	3.42
23	A	849	836	3.42
24	A	795	782	6.35
25	A	743	732	33.63
26	A	659	649	1.40
27	A	562	553	1.06
28	A	388	382	0.24
29	A	359	354	0.12
30	A	232	228	0.58
31	A	207	204	3.15
32	A	144	142	4.86
33	A	29	29	0.98

Atom	x (Å)	y (Å)	z (Å)
C1	-1.743	-0.116	-0.080
N2	-2.453	-1.035	-0.012
C3	-0.889	1.020	-0.173
H4	-1.358	1.940	-0.512
C5	0.421	0.986	0.130
H6	0.983	1.911	0.013
C7	1.190	-0.210	0.585
H8	0.515	-1.056	0.744
H9	1.653	0.021	1.555
C10	2.296	-0.595	-0.415
H11	1.864	-0.870	-1.382
H12	2.991	0.236	-0.578
H13	2.870	-1.448	-0.040

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1634	1.4233	2.1351	2.4368	3.3984	3.0087	2.5800	3.7708	4.0809	3.9080	4.7725	4.8009
N2	1.1634		2.5867	3.2085	3.5158	4.5264	3.7826	3.0621	4.5195	4.7862	4.5320	5.6185	5.3385
C3	1.4233	2.5867		1.0869	1.3452	2.0825	2.5319	2.6681	3.2318	3.5793	3.5512	3.9790	4.4982
H4	2.1351	3.2085	1.0869		2.1184	2.3999	3.5098	3.7493	4.1254	4.4485	4.3628	4.6714	5.4381
C5	2.4368	3.5158	1.3452	2.1184		1.0895	1.4928	2.1339	2.1161	2.5124	2.7949	2.7690	3.4565
H6	3.3984	4.5264	2.0825	2.3999	1.0895		2.2069	3.0918	2.5298	2.8614	3.2333	2.6805	3.8528
C7	3.0087	3.7826	2.5319	3.5098	1.4928	2.2069		1.0943	1.0989	1.5396	2.1809	2.1891	2.1778
H8	2.5800	3.0621	2.6681	3.7493	2.1339	3.0918	1.0943		1.7643	2.1746	2.5245	3.0898	2.5128
H9	3.7708	4.5195	3.2318	4.1254	2.1161	2.5298	1.0989	1.7643		2.1612	3.0754	2.5262	2.4858
C10	4.0809	4.7862	3.5793	4.4485	2.5124	2.8614	1.5396	2.1746	2.1612		1.0940	1.0952	1.0939
H11	3.9080	4.5320	3.5512	4.3628	2.7949	3.2333	2.1809	2.5245	3.0754	1.0940		1.7715	1.7734
H12	4.7725	5.6185	3.9790	4.6714	2.7690	2.6805	2.1891	3.0898	2.5262	1.0952	1.7715		1.7717
H13	4.8009	5.3385	4.4982	5.4381	3.4565	3.8528	2.1778	2.5128	2.4858	1.0939	1.7734	1.7717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.906	C1	C3	C5	123.306
N2	C1	C3	179.121	C3	C5	H6	117.208
C3	C5	C7	126.209	H4	C3	C5	120.788
C5	C7	H8	110.193	C5	C7	H9	108.513
C5	C7	C10	111.882	H6	C5	C7	116.568
C7	C10	H11	110.668	C7	C10	H12	111.250
C7	C10	H13	110.428	H8	C7	H9	107.118
H8	C7	C10	110.152	H9	C7	C10	108.841
H11	C10	H12	108.035	H11	C10	H13	108.296
H12	C10	H13	108.057

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

using model chemistry: B97D3/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	0.854
2	N	-0.766
3	C	-0.076
4	H	0.207
5	C	-0.525
6	H	0.243
7	C	0.025
8	H	0.046
9	H	0.086
10	C	-0.536
11	H	0.176
12	H	0.160
13	H	0.107

	x	y	z	Total
	3.458	2.500	0.024	4.267
CHELPG
AIM
ESP

	x	y	z
x	13.766	0.997	0.333
y	0.997	9.958	-0.183
z	0.333	-0.183	7.783

<r²>	199.424
(<r²>)^1/2	14.122

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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