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	hartrees
Energy at 0K	-248.664841
Energy at 298.15K	-248.671673
HF Energy	-247.838029
Nuclear repulsion energy	198.903284

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3254	3066	2.64
2	A	3212	3026	11.26
3	A	3207	3022	19.38
4	A	3200	3015	17.41
5	A	3161	2978	2.39
6	A	3110	2930	22.28
7	A	3102	2923	11.18
8	A	2205	2077	0.52
9	A	1715	1616	2.34
10	A	1568	1478	6.68
11	A	1563	1473	7.14
12	A	1548	1458	4.29
13	A	1471	1386	2.31
14	A	1455	1371	0.07
15	A	1381	1301	1.08
16	A	1334	1257	0.04
17	A	1289	1215	0.36
18	A	1176	1108	0.86
19	A	1127	1062	4.28
20	A	1069	1007	3.19
21	A	986	929	3.09
22	A	984	927	0.70
23	A	892	840	3.55
24	A	830	782	5.25
25	A	774	729	39.09
26	A	667	629	1.86
27	A	564	532	0.43
28	A	396	373	0.28
29	A	369	348	0.06
30	A	250	236	0.29
31	A	214	201	3.57
32	A	150	142	4.47
33	A	53	50	1.01

Atom	x (Å)	y (Å)	z (Å)
C1	-1.728	-0.107	-0.082
N2	-2.439	-1.049	-0.009
C3	-0.877	1.040	-0.177
H4	-1.342	1.961	-0.516
C5	0.431	0.994	0.136
H6	1.003	1.915	0.028
C7	1.181	-0.216	0.587
H8	0.489	-1.050	0.736
H9	1.644	-0.004	1.559
C10	2.268	-0.606	-0.418
H11	1.824	-0.862	-1.383
H12	2.973	0.215	-0.575
H13	2.831	-1.472	-0.060

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1825	1.4310	2.1480	2.4328	3.3995	2.9867	2.5441	3.7513	4.0404	3.8569	4.7374	4.7585
N2	1.1825		2.6134	3.2435	3.5254	4.5422	3.7619	3.0208	4.4964	4.7450	4.4827	5.5863	5.2869
C3	1.4310	2.6134		1.0860	1.3454	2.0838	2.5292	2.6587	3.2342	3.5576	3.5165	3.9575	4.4799
H4	2.1480	3.2435	1.0860		2.1214	2.4072	3.5100	3.7399	4.1329	4.4303	4.3294	4.6550	5.4224
C5	2.4328	3.5254	1.3454	2.1214		1.0896	1.4938	2.1317	2.1200	2.4987	2.7740	2.7527	3.4469
H6	3.3995	4.5422	2.0838	2.4072	1.0896		2.2105	3.0919	2.5375	2.8558	3.2216	2.6714	3.8497
C7	2.9867	3.7619	2.5292	3.5100	1.4938	2.2105		1.0944	1.0969	1.5311	2.1712	2.1790	2.1722
H8	2.5441	3.0208	2.6587	3.7399	2.1317	3.0919	1.0944		1.7623	2.1669	2.5121	3.0810	2.5096
H9	3.7513	4.4964	3.2342	4.1329	2.1200	2.5375	1.0969	1.7623		2.1588	3.0700	2.5236	2.4869
C10	4.0404	4.7450	3.5576	4.4303	2.4987	2.8558	1.5311	2.1669	2.1588		1.0927	1.0937	1.0930
H11	3.8569	4.4827	3.5165	4.3294	2.7740	3.2216	2.1712	2.5121	3.0700	1.0927		1.7703	1.7709
H12	4.7374	5.5863	3.9575	4.6550	2.7527	2.6714	2.1790	3.0810	2.5236	1.0937	1.7703		1.7692
H13	4.7585	5.2869	4.4799	5.4224	3.4469	3.8497	2.1722	2.5096	2.4869	1.0930	1.7709	1.7692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	116.506	C1	C3	C5	122.356
N2	C1	C3	179.458	C3	C5	H6	117.312
C3	C5	C7	125.875	H4	C3	C5	121.138
C5	C7	H8	109.940	C5	C7	H9	108.862
C5	C7	C10	111.378	H6	C5	C7	116.795
C7	C10	H11	110.572	C7	C10	H12	111.141
C7	C10	H13	110.638	H8	C7	H9	107.072
H8	C7	C10	110.132	H9	C7	C10	109.349
H11	C10	H12	108.136	H11	C10	H13	108.234
H12	C10	H13	108.012

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

using model chemistry: MP2=FULL/6-31G*

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

using model chemistry: MP2=FULL/6-31G*

States and conformations

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