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	hartrees
Energy at 0K	-250.731577
Energy at 298.15K	-250.740977
HF Energy	-250.731577
Nuclear repulsion energy	210.504782

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3108	2999	35.27
2	A'	3044	2938	39.57
3	A'	3034	2928	1.99
4	A'	3030	2924	22.73
5	A'	3014	2909	22.01
6	A'	2334	2253	11.73
7	A'	1521	1468	3.54
8	A'	1508	1455	0.50
9	A'	1496	1444	0.88
10	A'	1476	1425	2.13
11	A'	1417	1368	1.02
12	A'	1393	1345	0.18
13	A'	1351	1304	3.60
14	A'	1271	1226	4.85
15	A'	1120	1081	2.96
16	A'	1060	1022	0.20
17	A'	1016	980	0.68
18	A'	934	901	0.34
19	A'	898	867	1.96
20	A'	539	520	0.84
21	A'	374	361	0.75
22	A'	272	262	1.28
23	A'	122	117	5.45
24	A"	3103	2994	70.75
25	A"	3093	2984	7.43
26	A"	3070	2963	0.69
27	A"	3045	2938	8.35
28	A"	1511	1459	5.51
29	A"	1333	1286	0.13
30	A"	1313	1268	0.52
31	A"	1241	1198	0.02
32	A"	1134	1094	0.02
33	A"	924	892	0.64
34	A"	782	755	0.02
35	A"	725	700	3.86
36	A"	393	380	0.50
37	A"	238	230	0.09
38	A"	113	109	0.47
39	A"	85	82	3.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.409	0.000
C2	1.431	0.957	0.000
C3	1.472	2.488	0.000
C4	-0.023	-1.133	0.000
N5	-2.469	-2.083	0.000
C6	-1.383	-1.675	0.000
H7	2.503	2.854	0.000
H8	-0.543	0.775	0.879
H9	-0.543	0.775	-0.879
H10	1.967	0.574	0.879
H11	1.967	0.574	-0.879
H12	0.970	2.896	-0.885
H13	0.970	2.896	0.885
H14	0.503	-1.521	-0.880
H15	0.503	-1.521	0.880

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5327	2.5471	1.5420	3.5073	2.5007	3.4992	1.0960	1.0960	2.1607	2.1607	2.8120	2.8120	2.1800	2.1800
C2	1.5327		1.5313	2.5464	4.9445	3.8529	2.1789	2.1687	2.1687	1.0982	1.0982	2.1801	2.1801	2.7891	2.7891
C3	2.5471	1.5313		3.9173	6.0345	5.0473	1.0943	2.7866	2.7866	2.1634	2.1634	1.0955	1.0955	4.2173	4.2173
C4	1.5420	2.5464	3.9173		2.6231	1.4632	4.7202	2.1639	2.1639	2.7654	2.7654	4.2425	4.2425	1.0966	1.0966
N5	3.5073	4.9445	6.0345	2.6231		1.1600	7.0063	3.5562	3.5562	5.2444	5.2444	6.1148	6.1148	3.1492	3.1492
C6	2.5007	3.8529	5.0473	1.4632	1.1600		5.9674	2.7348	2.7348	4.1290	4.1290	5.2160	5.2160	2.0862	2.0862
H7	3.4992	2.1789	1.0943	4.7202	7.0063	5.9674		3.7911	3.7911	2.5019	2.5019	1.7700	1.7700	4.8909	4.8909
H8	1.0960	2.1687	2.7866	2.1639	3.5562	2.7348	3.7911		1.7577	2.5180	3.0707	3.1458	2.6051	3.0757	2.5229
H9	1.0960	2.1687	2.7866	2.1639	3.5562	2.7348	3.7911	1.7577		3.0707	2.5180	2.6051	3.1458	2.5229	3.0757
H10	2.1607	1.0982	2.1634	2.7654	5.2444	4.1290	2.5019	2.5180	3.0707		1.7574	3.0810	2.5265	3.1030	2.5561
H11	2.1607	1.0982	2.1634	2.7654	5.2444	4.1290	2.5019	3.0707	2.5180	1.7574		2.5265	3.0810	2.5561	3.1030
H12	2.8120	2.1801	1.0955	4.2425	6.1148	5.2160	1.7700	3.1458	2.6051	3.0810	2.5265		1.7691	4.4413	4.7792
H13	2.8120	2.1801	1.0955	4.2425	6.1148	5.2160	1.7700	2.6051	3.1458	2.5265	3.0810	1.7691		4.7792	4.4413
H14	2.1800	2.7891	4.2173	1.0966	3.1492	2.0862	4.8909	3.0757	2.5229	3.1030	2.5561	4.4413	4.7792		1.7610
H15	2.1800	2.7891	4.2173	1.0966	3.1492	2.0862	4.8909	2.5229	3.0757	2.5561	3.1030	4.7792	4.4413	1.7610

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.469	C1	C2	H10	109.317
C1	C2	H11	109.317	C1	C4	C6	112.610
C1	C4	H14	110.281	C1	C4	H15	110.281
C2	C1	C4	111.825	C2	C1	H8	110.067
C2	C1	H9	110.067	C2	C3	H7	111.079
C2	C3	H12	111.097	C2	C3	H13	111.097
C3	C2	H10	109.627	C3	C2	H11	109.627
C4	C1	H8	109.055	C4	C1	H9	109.055
C4	C6	N5	178.840	C6	C4	H14	108.324
C6	C4	H15	108.324	H7	C3	H12	107.859
H7	C3	H13	107.859	H8	C1	H9	106.625
H10	C2	H11	106.294	H12	C3	H13	107.694
H14	C4	H15	106.823

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: TPSSh/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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All results from a given calculation for C5H9N (Pentanenitrile)

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

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)