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	hartrees
Energy at 0K	-250.038397
Energy at 298.15K	-250.047907
HF Energy	-249.075938
Nuclear repulsion energy	210.923112

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3171	3004	27.43
2	A'	3098	2935	23.27
3	A'	3088	2924	13.75
4	A'	3080	2917	20.62
5	A'	3073	2910	15.94
6	A'	2208	2091	0.02
7	A'	1548	1466	13.13
8	A'	1535	1454	2.23
9	A'	1528	1447	0.95
10	A'	1515	1435	3.50
11	A'	1452	1375	6.29
12	A'	1430	1354	0.59
13	A'	1379	1306	1.71
14	A'	1294	1225	0.33
15	A'	1150	1089	4.94
16	A'	1104	1046	0.13
17	A'	1058	1002	0.94
18	A'	956	906	0.04
19	A'	927	878	3.50
20	A'	541	512	0.89
21	A'	392	372	0.62
22	A'	282	268	0.79
23	A'	125	118	5.32
24	A"	3169	3002	49.34
25	A"	3157	2990	11.08
26	A"	3138	2972	4.45
27	A"	3117	2952	4.81
28	A"	1542	1460	11.02
29	A"	1365	1293	0.12
30	A"	1348	1277	0.74
31	A"	1271	1204	0.05
32	A"	1165	1103	0.02
33	A"	955	904	0.66
34	A"	807	764	0.06
35	A"	736	697	4.75
36	A"	376	356	0.16
37	A"	252	238	0.14
38	A"	115	109	0.03
39	A"	89	84	3.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.402	0.000
C2	1.414	0.974	0.000
C3	1.421	2.500	0.000
C4	0.006	-1.132	0.000
N5	-2.444	-2.104	0.000
C6	-1.348	-1.687	0.000
H7	2.440	2.893	0.000
H8	-0.547	0.759	0.879
H9	-0.547	0.759	-0.879
H10	1.954	0.602	0.878
H11	1.954	0.602	-0.878
H12	0.911	2.893	-0.883
H13	0.911	2.893	0.883
H14	0.536	-1.509	-0.880
H15	0.536	-1.509	0.880

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5256	2.5338	1.5336	3.5004	2.4856	3.4871	1.0949	1.0949	2.1519	2.1519	2.7954	2.7954	2.1712	2.1712
C2	1.5256		1.5257	2.5334	4.9357	3.8350	2.1760	2.1596	2.1596	1.0961	1.0961	2.1713	2.1713	2.7771	2.7771
C3	2.5338	1.5257		3.8975	6.0110	5.0191	1.0923	2.7702	2.7702	2.1579	2.1579	1.0930	1.0930	4.1987	4.1987
C4	1.5336	2.5334	3.8975		2.6358	1.4627	4.7038	2.1570	2.1570	2.7522	2.7522	4.2184	4.2184	1.0945	1.0945
N5	3.5004	4.9357	6.0110	2.6358		1.1733	6.9875	3.5454	3.5454	5.2383	5.2383	6.0829	6.0829	3.1640	3.1640
C6	2.4856	3.8350	5.0191	1.4627	1.1733		5.9431	2.7195	2.7195	4.1125	4.1125	5.1818	5.1818	2.0867	2.0867
H7	3.4871	2.1760	1.0923	4.7038	6.9875	5.9431		3.7745	3.7745	2.5013	2.5013	1.7658	1.7658	4.8765	4.8765
H8	1.0949	2.1596	2.7702	2.1570	3.5454	2.7195	3.7745		1.7578	2.5058	3.0605	3.1275	2.5839	3.0678	2.5137
H9	1.0949	2.1596	2.7702	2.1570	3.5454	2.7195	3.7745	1.7578		3.0605	2.5058	2.5839	3.1275	2.5137	3.0678
H10	2.1519	1.0961	2.1579	2.7522	5.2383	4.1125	2.5013	2.5058	3.0605		1.7568	3.0722	2.5170	3.0919	2.5434
H11	2.1519	1.0961	2.1579	2.7522	5.2383	4.1125	2.5013	3.0605	2.5058	1.7568		2.5170	3.0722	2.5434	3.0919
H12	2.7954	2.1713	1.0930	4.2184	6.0829	5.1818	1.7658	3.1275	2.5839	3.0722	2.5170		1.7663	4.4179	4.7567
H13	2.7954	2.1713	1.0930	4.2184	6.0829	5.1818	1.7658	2.5839	3.1275	2.5170	3.0722	1.7663		4.7567	4.4179
H14	2.1712	2.7771	4.1987	1.0945	3.1640	2.0867	4.8765	3.0678	2.5137	3.0919	2.5434	4.4179	4.7567		1.7594
H15	2.1712	2.7771	4.1987	1.0945	3.1640	2.0867	4.8765	2.5137	3.0678	2.5434	3.0919	4.7567	4.4179	1.7594

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.284	C1	C2	H10	109.230
C1	C2	H11	109.230	C1	C4	C6	112.083
C1	C4	H14	110.292	C1	C4	H15	110.292
C2	C1	C4	111.817	C2	C1	H8	109.902
C2	C1	H9	109.902	C2	C3	H7	111.367
C2	C3	H12	110.945	C2	C3	H13	110.945
C3	C2	H10	109.703	C3	C2	H11	109.703
C4	C1	H8	109.157	C4	C1	H9	109.157
C4	C6	N5	178.529	C6	C4	H14	108.518
C6	C4	H15	108.518	H7	C3	H12	107.811
H7	C3	H13	107.811	H8	C1	H9	106.771
H10	C2	H11	106.522	H12	C3	H13	107.807
H14	C4	H15	106.978

All results from a given calculation for C₅H₉N (Pentanenitrile)

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

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)