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	hartrees
Energy at 0K	-250.008923
Energy at 298.15K	-250.018376
HF Energy	-249.108025
Nuclear repulsion energy	211.349553

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3009	27.70
2	A'	3103	2941	22.95
3	A'	3091	2930	14.27
4	A'	3082	2921	21.48
5	A'	3075	2915	15.42
6	A'	2214	2099	0.05
7	A'	1532	1452	7.91
8	A'	1518	1439	1.48
9	A'	1511	1432	0.83
10	A'	1496	1418	3.12
11	A'	1439	1364	2.93
12	A'	1430	1355	0.47
13	A'	1379	1308	2.24
14	A'	1289	1222	1.05
15	A'	1149	1089	2.39
16	A'	1096	1039	0.12
17	A'	1048	994	1.03
18	A'	952	902	0.12
19	A'	921	873	2.12
20	A'	531	503	0.83
21	A'	389	369	0.54
22	A'	274	260	0.58
23	A'	121	114	5.63
24	A"	3171	3006	52.36
25	A"	3161	2997	7.35
26	A"	3142	2978	4.83
27	A"	3119	2957	4.64
28	A"	1523	1444	7.76
29	A"	1347	1277	0.19
30	A"	1330	1261	0.58
31	A"	1260	1195	0.00
32	A"	1152	1092	0.09
33	A"	952	902	0.27
34	A"	811	769	0.05
35	A"	748	709	2.12
36	A"	358	340	0.18
37	A"	246	233	0.12
38	A"	108	103	0.01
39	A"	83	79	3.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.394	0.000
C2	1.403	0.997	0.000
C3	1.365	2.529	0.000
C4	0.019	-1.150	0.000
N5	-2.405	-2.118	0.000
C6	-1.308	-1.719	0.000
H7	2.369	2.953	0.000
H8	-0.547	0.738	0.879
H9	-0.547	0.738	-0.879
H10	1.939	0.645	0.884
H11	1.939	0.645	-0.884
H12	0.839	2.895	-0.882
H13	0.839	2.895	0.882
H14	0.563	-1.495	-0.882
H15	0.563	-1.495	0.882

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5276	2.5339	1.5443	3.4779	2.4848	3.4871	1.0913	1.0913	2.1456	2.1456	2.7811	2.7811	2.1593	2.1593
C2	1.5276		1.5320	2.5553	4.9205	3.8377	2.1807	2.1552	2.1552	1.0918	1.0918	2.1670	2.1670	2.7738	2.7738
C3	2.5339	1.5320		3.9176	5.9841	5.0186	1.0900	2.7634	2.7634	2.1583	2.1583	1.0899	1.0899	4.1964	4.1964
C4	1.5443	2.5553	3.9176		2.6097	1.4431	4.7284	2.1584	2.1584	2.7735	2.7735	4.2204	4.2204	1.0923	1.0923
N5	3.4779	4.9205	5.9841	2.6097		1.1676	6.9647	3.5192	3.5192	5.2237	5.2237	6.0359	6.0359	3.1587	3.1587
C6	2.4848	3.8377	5.0186	1.4431	1.1676		5.9449	2.7181	2.7181	4.1123	4.1123	5.1643	5.1643	2.0807	2.0807
H7	3.4871	2.1807	1.0900	4.7284	6.9647	5.9449		3.7659	3.7659	2.5079	2.5079	1.7671	1.7671	4.8803	4.8803
H8	1.0913	2.1552	2.7634	2.1584	3.5192	2.7181	3.7659		1.7589	2.4875	3.0492	3.1103	2.5636	3.0530	2.4938
H9	1.0913	2.1552	2.7634	2.1584	3.5192	2.7181	3.7659	1.7589		3.0492	2.4875	2.5636	3.1103	2.4938	3.0530
H10	2.1456	1.0918	2.1583	2.7735	5.2237	4.1123	2.5079	2.4875	3.0492		1.7681	3.0637	2.5037	3.0968	2.5440
H11	2.1456	1.0918	2.1583	2.7735	5.2237	4.1123	2.5079	3.0492	2.4875	1.7681		2.5037	3.0637	2.5440	3.0968
H12	2.7811	2.1670	1.0899	4.2204	6.0359	5.1643	1.7671	3.1103	2.5636	3.0637	2.5037		1.7635	4.3982	4.7385
H13	2.7811	2.1670	1.0899	4.2204	6.0359	5.1643	1.7671	2.5636	3.1103	2.5037	3.0637	1.7635		4.7385	4.3982
H14	2.1593	2.7738	4.1964	1.0923	3.1587	2.0807	4.8803	3.0530	2.4938	3.0968	2.5440	4.3982	4.7385		1.7634
H15	2.1593	2.7738	4.1964	1.0923	3.1587	2.0807	4.8803	2.4938	3.0530	2.5440	3.0968	4.7385	4.3982	1.7634

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.825	C1	C2	H10	108.855
C1	C2	H11	108.855	C1	C4	C6	112.513
C1	C4	H14	108.756	C1	C4	H15	108.756
C2	C1	C4	112.571	C2	C1	H8	109.632
C2	C1	H9	109.632	C2	C3	H7	111.434
C2	C3	H12	110.343	C2	C3	H13	110.343
C3	C2	H10	109.545	C3	C2	H11	109.545
C4	C1	H8	108.740	C4	C1	H9	108.740
C4	C6	N5	176.814	C6	C4	H14	109.521
C6	C4	H15	109.521	H7	C3	H12	108.311
H7	C3	H13	108.311	H8	C1	H9	107.385
H10	C2	H11	108.138	H12	C3	H13	107.996
H14	C4	H15	107.651

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: MP2/TZVP

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/TZVP

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)