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	hartrees
Energy at 0K	-249.992392
Energy at 298.15K	-250.001865
HF Energy	-249.088136
Nuclear repulsion energy	210.652280

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	3009	27.07
2	A'	3092	2938	21.73
3	A'	3080	2927	16.76
4	A'	3073	2920	19.76
5	A'	3066	2914	14.48
6	A'	2203	2093	0.10
7	A'	1529	1453	7.20
8	A'	1516	1440	1.72
9	A'	1507	1432	0.75
10	A'	1492	1418	2.93
11	A'	1431	1360	3.01
12	A'	1420	1349	0.77
13	A'	1365	1297	1.92
14	A'	1278	1214	0.94
15	A'	1144	1087	2.65
16	A'	1098	1044	0.13
17	A'	1052	999	0.92
18	A'	950	903	0.14
19	A'	921	875	2.37
20	A'	534	508	0.72
21	A'	387	368	0.57
22	A'	277	263	0.80
23	A'	122	116	5.19
24	A"	3163	3005	47.64
25	A"	3151	2994	11.28
26	A"	3131	2975	5.69
27	A"	3110	2955	4.13
28	A"	1522	1446	8.07
29	A"	1346	1279	0.17
30	A"	1329	1263	0.62
31	A"	1257	1194	0.01
32	A"	1148	1090	0.06
33	A"	944	897	0.38
34	A"	803	763	0.07
35	A"	743	706	2.80
36	A"	371	353	0.21
37	A"	249	236	0.13
38	A"	110	104	0.00
39	A"	86	82	3.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.402	0.000
C2	1.414	0.980	0.000
C3	1.414	2.509	0.000
C4	0.009	-1.134	0.000
N5	-2.441	-2.113	0.000
C6	-1.344	-1.694	0.000
H7	2.433	2.906	0.000
H8	-0.547	0.757	0.881
H9	-0.547	0.757	-0.881
H10	1.954	0.610	0.881
H11	1.954	0.610	-0.881
H12	0.899	2.895	-0.885
H13	0.899	2.895	0.885
H14	0.540	-1.508	-0.882
H15	0.540	-1.508	0.882

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5281	2.5373	1.5361	3.5051	2.4900	3.4912	1.0960	1.0960	2.1531	2.1531	2.7942	2.7942	2.1722	2.1722
C2	1.5281		1.5286	2.5386	4.9432	3.8421	2.1784	2.1618	2.1618	1.0971	1.0971	2.1716	2.1716	2.7811	2.7811
C3	2.5373	1.5286		3.9043	6.0187	5.0270	1.0935	2.7732	2.7732	2.1618	2.1618	1.0944	1.0944	4.2044	4.2044
C4	1.5361	2.5386	3.9043		2.6388	1.4650	4.7111	2.1590	2.1590	2.7562	2.7562	4.2201	4.2201	1.0954	1.0954
N5	3.5051	4.9432	6.0187	2.6388		1.1741	6.9962	3.5499	3.5499	5.2444	5.2444	6.0848	6.0848	3.1672	3.1672
C6	2.4900	3.8421	5.0270	1.4650	1.1741		5.9519	2.7236	2.7236	4.1181	4.1181	5.1841	5.1841	2.0890	2.0890
H7	3.4912	2.1784	1.0935	4.7111	6.9962	5.9519		3.7781	3.7781	2.5056	2.5056	1.7707	1.7707	4.8831	4.8831
H8	1.0960	2.1618	2.7732	2.1590	3.5499	2.7236	3.7781		1.7620	2.5050	3.0624	3.1277	2.5814	3.0693	2.5122
H9	1.0960	2.1618	2.7732	2.1590	3.5499	2.7236	3.7781	1.7620		3.0624	2.5050	2.5814	3.1277	2.5122	3.0693
H10	2.1531	1.0971	2.1618	2.7562	5.2444	4.1181	2.5056	2.5050	3.0624		1.7614	3.0746	2.5169	3.0970	2.5462
H11	2.1531	1.0971	2.1618	2.7562	5.2444	4.1181	2.5056	3.0624	2.5050	1.7614		2.5169	3.0746	2.5462	3.0970
H12	2.7942	2.1716	1.0944	4.2201	6.0848	5.1841	1.7707	3.1277	2.5814	3.0746	2.5169		1.7702	4.4177	4.7582
H13	2.7942	2.1716	1.0944	4.2201	6.0848	5.1841	1.7707	2.5814	3.1277	2.5169	3.0746	1.7702		4.7582	4.4177
H14	2.1722	2.7811	4.2044	1.0954	3.1672	2.0890	4.8831	3.0693	2.5122	3.0970	2.5462	4.4177	4.7582		1.7647
H15	2.1722	2.7811	4.2044	1.0954	3.1672	2.0890	4.8831	2.5122	3.0693	2.5462	3.0970	4.7582	4.4177	1.7647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.212	C1	C2	H10	109.098
C1	C2	H11	109.098	C1	C4	C6	112.111
C1	C4	H14	110.142	C1	C4	H15	110.142
C2	C1	C4	111.879	C2	C1	H8	109.845
C2	C1	H9	109.845	C2	C3	H7	111.279
C2	C3	H12	110.679	C2	C3	H13	110.679
C3	C2	H10	109.746	C3	C2	H11	109.746
C4	C1	H8	109.076	C4	C1	H9	109.076
C4	C6	N5	178.475	C6	C4	H14	108.493
C6	C4	H15	108.493	H7	C3	H12	108.063
H7	C3	H13	108.063	H8	C1	H9	106.992
H10	C2	H11	106.787	H12	C3	H13	107.953
H14	C4	H15	107.318

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: MP2/6-311G**

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 C5H9N (Pentanenitrile)

using model chemistry: MP2/6-311G**

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)