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	hartrees
Energy at 0K	-249.863072
Energy at 298.15K	-249.872600
HF Energy	-249.027091
Nuclear repulsion energy	210.763062

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3198	3014	24.35
2	A'	3115	2935	27.52
3	A'	3107	2928	16.52
4	A'	3105	2926	4.60
5	A'	3093	2915	13.66
6	A'	2223	2094	0.04
7	A'	1574	1483	7.12
8	A'	1561	1471	1.34
9	A'	1554	1464	1.04
10	A'	1536	1447	3.07
11	A'	1475	1390	3.45
12	A'	1452	1368	0.60
13	A'	1399	1318	2.09
14	A'	1312	1237	0.46
15	A'	1165	1097	4.46
16	A'	1112	1048	0.22
17	A'	1066	1004	0.74
18	A'	964	908	0.01
19	A'	936	882	3.11
20	A'	535	504	0.85
21	A'	395	372	0.70
22	A'	282	266	1.03
23	A'	125	118	5.52
24	A"	3196	3011	36.27
25	A"	3174	2991	19.22
26	A"	3156	2974	2.89
27	A"	3138	2956	5.77
28	A"	1565	1475	8.05
29	A"	1373	1294	0.18
30	A"	1357	1278	0.69
31	A"	1286	1211	0.05
32	A"	1175	1107	0.00
33	A"	967	911	0.77
34	A"	821	773	0.04
35	A"	755	711	4.48
36	A"	374	353	0.46
37	A"	259	244	0.11
38	A"	119	112	0.12
39	A"	91	86	3.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.404	0.000
C2	1.413	0.977	0.000
C3	1.419	2.502	0.000
C4	0.007	-1.129	0.000
N5	-2.444	-2.116	0.000
C6	-1.346	-1.687	0.000
H7	2.439	2.894	0.000
H8	-0.547	0.762	0.879
H9	-0.547	0.762	-0.879
H10	1.954	0.606	0.878
H11	1.954	0.606	-0.878
H12	0.908	2.894	-0.884
H13	0.908	2.894	0.884
H14	0.540	-1.505	-0.880
H15	0.540	-1.505	0.880

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5246	2.5324	1.5328	3.5109	2.4871	3.4854	1.0956	1.0956	2.1521	2.1521	2.7936	2.7936	2.1703	2.1703
C2	1.5246		1.5245	2.5318	4.9443	3.8352	2.1741	2.1590	2.1590	1.0968	1.0968	2.1702	2.1702	2.7741	2.7741
C3	2.5324	1.5245		3.8951	6.0207	5.0191	1.0931	2.7688	2.7688	2.1571	2.1571	1.0937	1.0937	4.1949	4.1949
C4	1.5328	2.5318	3.8951		2.6431	1.4637	4.7004	2.1573	2.1573	2.7514	2.7514	4.2158	4.2158	1.0955	1.0955
N5	3.5109	4.9443	6.0207	2.6431		1.1796	6.9963	3.5572	3.5572	5.2467	5.2467	6.0926	6.0926	3.1713	3.1713
C6	2.4871	3.8352	5.0191	1.4637	1.1796		5.9424	2.7220	2.7220	4.1133	4.1133	5.1816	5.1816	2.0890	2.0890
H7	3.4854	2.1741	1.0931	4.7004	6.9963	5.9424		3.7733	3.7733	2.4984	2.4984	1.7681	1.7681	4.8710	4.8710
H8	1.0956	2.1590	2.7688	2.1573	3.5572	2.7220	3.7733		1.7584	2.5064	3.0613	3.1261	2.5814	3.0683	2.5138
H9	1.0956	2.1590	2.7688	2.1573	3.5572	2.7220	3.7733	1.7584		3.0613	2.5064	2.5814	3.1261	2.5138	3.0683
H10	2.1521	1.0968	2.1571	2.7514	5.2467	4.1133	2.4984	2.5064	3.0613		1.7569	3.0718	2.5160	3.0896	2.5403
H11	2.1521	1.0968	2.1571	2.7514	5.2467	4.1133	2.4984	3.0613	2.5064	1.7569		2.5160	3.0718	2.5403	3.0896
H12	2.7936	2.1702	1.0937	4.2158	6.0926	5.1816	1.7681	3.1261	2.5814	3.0718	2.5160		1.7680	4.4138	4.7533
H13	2.7936	2.1702	1.0937	4.2158	6.0926	5.1816	1.7681	2.5814	3.1261	2.5160	3.0718	1.7680		4.7533	4.4138
H14	2.1703	2.7741	4.1949	1.0955	3.1713	2.0890	4.8710	3.0683	2.5138	3.0896	2.5403	4.4138	4.7533		1.7604
H15	2.1703	2.7741	4.1949	1.0955	3.1713	2.0890	4.8710	2.5138	3.0683	2.5403	3.0896	4.7533	4.4138	1.7604

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.305	C1	C2	H10	109.281
C1	C2	H11	109.281	C1	C4	C6	112.177
C1	C4	H14	110.214	C1	C4	H15	110.214
C2	C1	C4	111.804	C2	C1	H8	109.891
C2	C1	H9	109.891	C2	C3	H7	111.250
C2	C3	H12	110.896	C2	C3	H13	110.896
C3	C2	H10	109.678	C3	C2	H11	109.678
C4	C1	H8	109.191	C4	C1	H9	109.191
C4	C6	N5	178.852	C6	C4	H14	108.576
C6	C4	H15	108.576	H7	C3	H12	107.901
H7	C3	H13	107.901	H8	C1	H9	106.735
H10	C2	H11	106.445	H12	C3	H13	107.852
H14	C4	H15	106.921

All results from a given calculation for C₅H₉N (Pentanenitrile)

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 C5H9N (Pentanenitrile)

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

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)