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	hartrees
Energy at 0K	-249.904439
Energy at 298.15K	-249.913922
HF Energy	-249.045056
Nuclear repulsion energy	209.679890

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3183	3032	23.74
2	A'	3097	2950	18.33
3	A'	3086	2940	16.49
4	A'	3081	2935	18.24
5	A'	3073	2927	20.00
6	A'	2193	2089	0.25
7	A'	1506	1434	5.67
8	A'	1493	1422	1.31
9	A'	1484	1413	0.72
10	A'	1467	1397	2.90
11	A'	1416	1349	1.17
12	A'	1407	1340	1.21
13	A'	1353	1289	1.93
14	A'	1266	1206	2.96
15	A'	1138	1084	1.99
16	A'	1102	1050	0.15
17	A'	1059	1008	0.86
18	A'	950	905	0.39
19	A'	920	876	2.13
20	A'	527	502	0.78
21	A'	388	369	0.54
22	A'	275	262	0.75
23	A'	121	116	4.67
24	A"	3179	3028	36.14
25	A"	3161	3011	14.81
26	A"	3142	2993	7.95
27	A"	3121	2973	5.08
28	A"	1498	1427	7.38
29	A"	1332	1269	0.14
30	A"	1315	1253	0.45
31	A"	1242	1183	0.02
32	A"	1135	1081	0.09
33	A"	932	888	0.50
34	A"	794	756	0.07
35	A"	743	707	3.21
36	A"	369	352	0.14
37	A"	259	247	0.11
38	A"	119	114	0.14
39	A"	91	87	3.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.405	0.000
C2	1.414	0.990	0.000
C3	1.410	2.520	0.000
C4	0.015	-1.133	0.000
N5	-2.445	-2.136	0.000
C6	-1.342	-1.704	0.000
H7	2.435	2.925	0.000
H8	-0.555	0.761	0.887
H9	-0.555	0.761	-0.887
H10	1.962	0.618	0.886
H11	1.962	0.618	-0.886
H12	0.891	2.912	-0.891
H13	0.891	2.912	0.891
H14	0.552	-1.511	-0.888
H15	0.552	-1.511	0.888

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5304	2.5420	1.5379	3.5268	2.4999	3.5040	1.1051	1.1051	2.1632	2.1632	2.8057	2.8057	2.1824	2.1824
C2	1.5304		1.5302	2.5424	4.9669	3.8542	2.1875	2.1718	2.1718	1.1062	1.1062	2.1821	2.1821	2.7904	2.7904
C3	2.5420	1.5302		3.9102	6.0453	5.0416	1.1020	2.7823	2.7823	2.1701	2.1701	1.1033	1.1033	4.2158	4.2158
C4	1.5379	2.5424	3.9102		2.6573	1.4724	4.7243	2.1677	2.1677	2.7638	2.7638	4.2332	4.2332	1.1040	1.1040
N5	3.5268	4.9669	6.0453	2.6573		1.1851	7.0308	3.5715	3.5715	5.2720	5.2720	6.1161	6.1161	3.1879	3.1879
C6	2.4999	3.8542	5.0416	1.4724	1.1851		5.9742	2.7357	2.7357	4.1341	4.1341	5.2044	5.2044	2.1003	2.1003
H7	3.5040	2.1875	1.1020	4.7243	7.0308	5.9742		3.7957	3.7957	2.5162	2.5162	1.7831	1.7831	4.8998	4.8998
H8	1.1051	2.1718	2.7823	2.1677	3.5715	2.7357	3.7957		1.7733	2.5211	3.0819	3.1425	2.5913	3.0881	2.5274
H9	1.1051	2.1718	2.7823	2.1677	3.5715	2.7357	3.7957	1.7733		3.0819	2.5211	2.5913	3.1425	2.5274	3.0881
H10	2.1632	1.1062	2.1701	2.7638	5.2720	4.1341	2.5162	2.5211	3.0819		1.7718	3.0934	2.5321	3.1088	2.5532
H11	2.1632	1.1062	2.1701	2.7638	5.2720	4.1341	2.5162	3.0819	2.5211	1.7718		2.5321	3.0934	2.5532	3.1088
H12	2.8057	2.1821	1.1033	4.2332	6.1161	5.2044	1.7831	3.1425	2.5913	3.0934	2.5321		1.7824	4.4356	4.7790
H13	2.8057	2.1821	1.1033	4.2332	6.1161	5.2044	1.7831	2.5913	3.1425	2.5321	3.0934	1.7824		4.7790	4.4356
H14	2.1824	2.7904	4.2158	1.1040	3.1879	2.1003	4.8998	3.0881	2.5274	3.1088	2.5532	4.4356	4.7790		1.7755
H15	2.1824	2.7904	4.2158	1.1040	3.1879	2.1003	4.8998	2.5274	3.0881	2.5532	3.1088	4.7790	4.4356	1.7755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.313	C1	C2	H10	109.200
C1	C2	H11	109.200	C1	C4	C6	112.269
C1	C4	H14	110.312	C1	C4	H15	110.312
C2	C1	C4	111.910	C2	C1	H8	109.931
C2	C1	H9	109.931	C2	C3	H7	111.373
C2	C3	H12	110.873	C2	C3	H13	110.873
C3	C2	H10	109.762	C3	C2	H11	109.762
C4	C1	H8	109.109	C4	C1	H9	109.109
C4	C6	N5	178.545	C6	C4	H14	108.367
C6	C4	H15	108.367	H7	C3	H12	107.909
H7	C3	H13	107.909	H8	C1	H9	106.707
H10	C2	H11	106.427	H12	C3	H13	107.756
H14	C4	H15	107.044

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)