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	hartrees
Energy at 0K	-250.247812
Energy at 298.15K	-250.257360
HF Energy	-249.115596
Nuclear repulsion energy	212.333477

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3010	22.69
2	A'	3106	2949	22.02
3	A'	3096	2939	12.18
4	A'	3092	2935	17.35
5	A'	3082	2926	10.79
6	A'	2226	2113	0.32
7	A'	1534	1456	8.27
8	A'	1521	1444	2.25
9	A'	1508	1432	0.56
10	A'	1490	1415	3.13
11	A'	1427	1355	3.52
12	A'	1415	1343	0.52
13	A'	1367	1298	2.02
14	A'	1285	1220	0.77
15	A'	1148	1089	3.03
16	A'	1104	1048	0.18
17	A'	1059	1005	1.02
18	A'	956	908	0.13
19	A'	926	879	2.16
20	A'	537	510	0.54
21	A'	390	370	0.65
22	A'	277	263	0.90
23	A'	122	116	5.50
24	A"	3163	3003	35.52
25	A"	3149	2989	9.92
26	A"	3129	2970	5.54
27	A"	3107	2950	3.23
28	A"	1529	1452	8.10
29	A"	1352	1283	0.12
30	A"	1331	1264	0.51
31	A"	1256	1192	0.01
32	A"	1147	1089	0.06
33	A"	944	896	0.43
34	A"	799	758	0.07
35	A"	748	710	3.61
36	A"	380	361	0.29
37	A"	262	248	0.11
38	A"	119	113	0.22
39	A"	94	89	3.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.401	0.000
C2	1.409	0.956	0.000
C3	1.424	2.472	0.000
C4	0.001	-1.120	0.000
N5	-2.434	-2.076	0.000
C6	-1.348	-1.664	0.000
H7	2.440	2.853	0.000
H8	-0.538	0.758	0.874
H9	-0.538	0.758	-0.874
H10	1.941	0.584	0.873
H11	1.941	0.584	-0.873
H12	0.918	2.862	-0.878
H13	0.918	2.862	0.878
H14	0.520	-1.498	-0.876
H15	0.520	-1.498	0.876

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5142	2.5127	1.5214	3.4731	2.4666	3.4587	1.0868	1.0868	2.1359	2.1359	2.7690	2.7690	2.1552	2.1552
C2	1.5142		1.5161	2.5084	4.8950	3.8034	2.1592	2.1438	2.1438	1.0879	1.0879	2.1554	2.1554	2.7528	2.7528
C3	2.5127	1.5161		3.8634	5.9638	4.9790	1.0849	2.7480	2.7480	2.1435	2.1435	1.0859	1.0859	4.1644	4.1644
C4	1.5214	2.5084	3.8634		2.6155	1.4543	4.6620	2.1405	2.1405	2.7255	2.7255	4.1794	4.1794	1.0863	1.0863
N5	3.4731	4.8950	5.9638	2.6155		1.1613	6.9318	3.5200	3.5200	5.1936	5.1936	6.0324	6.0324	3.1346	3.1346
C6	2.4666	3.8034	4.9790	1.4543	1.1613		5.8952	2.6996	2.6996	4.0781	4.0781	5.1373	5.1373	2.0697	2.0697
H7	3.4587	2.1592	1.0849	4.6620	6.9318	5.8952		3.7446	3.7446	2.4824	2.4824	1.7569	1.7569	4.8357	4.8357
H8	1.0868	2.1438	2.7480	2.1405	3.5200	2.6996	3.7446		1.7480	2.4854	3.0381	3.1010	2.5587	3.0450	2.4918
H9	1.0868	2.1438	2.7480	2.1405	3.5200	2.6996	3.7446	1.7480		3.0381	2.4854	2.5587	3.1010	2.4918	3.0450
H10	2.1359	1.0879	2.1435	2.7255	5.1936	4.0781	2.4824	2.4854	3.0381		1.7464	3.0502	2.4974	3.0678	2.5201
H11	2.1359	1.0879	2.1435	2.7255	5.1936	4.0781	2.4824	3.0381	2.4854	1.7464		2.4974	3.0502	2.5201	3.0678
H12	2.7690	2.1554	1.0859	4.1794	6.0324	5.1373	1.7569	3.1010	2.5587	3.0502	2.4974		1.7560	4.3778	4.7162
H13	2.7690	2.1554	1.0859	4.1794	6.0324	5.1373	1.7569	2.5587	3.1010	2.4974	3.0502	1.7560		4.7162	4.3778
H14	2.1552	2.7528	4.1644	1.0863	3.1346	2.0697	4.8357	3.0450	2.4918	3.0678	2.5201	4.3778	4.7162		1.7524
H15	2.1552	2.7528	4.1644	1.0863	3.1346	2.0697	4.8357	2.4918	3.0450	2.5201	3.0678	4.7162	4.3778	1.7524

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.032	C1	C2	H10	109.241
C1	C2	H11	109.241	C1	C4	C6	111.961
C1	C4	H14	110.366	C1	C4	H15	110.366
C2	C1	C4	111.447	C2	C1	H8	109.934
C2	C1	H9	109.934	C2	C3	H7	111.144
C2	C3	H12	110.777	C2	C3	H13	110.777
C3	C2	H10	109.709	C3	C2	H11	109.709
C4	C1	H8	109.175	C4	C1	H9	109.175
C4	C6	N5	178.794	C6	C4	H14	108.238
C6	C4	H15	108.238	H7	C3	H12	108.056
H7	C3	H13	108.056	H8	C1	H9	107.070
H10	C2	H11	106.764	H12	C3	H13	107.904
H14	C4	H15	107.530

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: MP2=FULL/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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All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)