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	hartrees
Energy at 0K	-250.039235
Energy at 298.15K	-250.048739
HF Energy	-249.056410
Nuclear repulsion energy	211.136563

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3202	3024	17.38
2	A'	3118	2945	18.52
3	A'	3109	2936	9.49
4	A'	3106	2934	12.04
5	A'	3096	2925	8.99
6	A'	2216	2093	0.06
7	A'	1539	1453	5.72
8	A'	1525	1440	1.51
9	A'	1514	1430	0.84
10	A'	1494	1411	2.73
11	A'	1435	1355	2.69
12	A'	1413	1334	0.36
13	A'	1366	1290	2.32
14	A'	1283	1212	1.38
15	A'	1143	1080	3.76
16	A'	1098	1037	0.28
17	A'	1053	995	0.64
18	A'	951	898	0.11
19	A'	922	871	2.63
20	A'	535	505	0.52
21	A'	387	366	0.75
22	A'	278	263	1.33
23	A'	122	116	5.42
24	A"	3199	3022	26.07
25	A"	3180	3004	10.78
26	A"	3162	2986	3.34
27	A"	3144	2969	3.29
28	A"	1531	1446	7.11
29	A"	1348	1273	0.13
30	A"	1330	1257	0.44
31	A"	1255	1186	0.06
32	A"	1148	1084	0.02
33	A"	941	889	0.79
34	A"	799	755	0.04
35	A"	743	702	4.50
36	A"	383	362	0.65
37	A"	255	241	0.11
38	A"	119	113	0.17
39	A"	91	86	3.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.402	0.000
C2	1.415	0.971	0.000
C3	1.417	2.496	0.000
C4	0.007	-1.132	0.000
N5	-2.442	-2.098	0.000
C6	-1.345	-1.682	0.000
H7	2.433	2.893	0.000
H8	-0.547	0.758	0.878
H9	-0.547	0.758	-0.878
H10	1.955	0.599	0.877
H11	1.955	0.599	-0.877
H12	0.905	2.886	-0.882
H13	0.905	2.886	0.882
H14	0.537	-1.508	-0.879
H15	0.537	-1.508	0.879

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5252	2.5287	1.5339	3.4949	2.4803	3.4818	1.0935	1.0935	2.1514	2.1514	2.7873	2.7873	2.1702	2.1702
C2	1.5252		1.5259	2.5306	4.9292	3.8283	2.1749	2.1597	2.1597	1.0944	1.0944	2.1698	2.1698	2.7729	2.7729
C3	2.5287	1.5259		3.8926	6.0001	5.0087	1.0907	2.7654	2.7654	2.1581	2.1581	1.0916	1.0916	4.1934	4.1934
C4	1.5339	2.5306	3.8926		2.6331	1.4597	4.6992	2.1560	2.1560	2.7495	2.7495	4.2107	4.2107	1.0932	1.0932
N5	3.4949	4.9292	6.0001	2.6331		1.1736	6.9767	3.5383	3.5383	5.2325	5.2325	6.0683	6.0683	3.1618	3.1618
C6	2.4803	3.8283	5.0087	1.4597	1.1736		5.9330	2.7131	2.7131	4.1063	4.1063	5.1681	5.1681	2.0844	2.0844
H7	3.4818	2.1749	1.0907	4.6992	6.9767	5.9330		3.7689	3.7689	2.5014	2.5014	1.7643	1.7643	4.8720	4.8720
H8	1.0935	2.1597	2.7654	2.1560	3.5383	2.7131	3.7689		1.7551	2.5063	3.0594	3.1196	2.5762	3.0652	2.5119
H9	1.0935	2.1597	2.7654	2.1560	3.5383	2.7131	3.7689	1.7551		3.0594	2.5063	2.5762	3.1196	2.5119	3.0652
H10	2.1514	1.0944	2.1581	2.7495	5.2325	4.1063	2.5014	2.5063	3.0594		1.7539	3.0701	2.5164	3.0880	2.5401
H11	2.1514	1.0944	2.1581	2.7495	5.2325	4.1063	2.5014	3.0594	2.5063	1.7539		2.5164	3.0701	2.5401	3.0880
H12	2.7873	2.1698	1.0916	4.2107	6.0683	5.1681	1.7643	3.1196	2.5762	3.0701	2.5164		1.7636	4.4100	4.7486
H13	2.7873	2.1698	1.0916	4.2107	6.0683	5.1681	1.7643	2.5762	3.1196	2.5164	3.0701	1.7636		4.7486	4.4100
H14	2.1702	2.7729	4.1934	1.0932	3.1618	2.0844	4.8720	3.0652	2.5119	3.0880	2.5401	4.4100	4.7486		1.7581
H15	2.1702	2.7729	4.1934	1.0932	3.1618	2.0844	4.8720	2.5119	3.0652	2.5401	3.0880	4.7486	4.4100	1.7581

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.951	C1	C2	H10	109.321
C1	C2	H11	109.321	C1	C4	C6	111.877
C1	C4	H14	110.272	C1	C4	H15	110.272
C2	C1	C4	111.631	C2	C1	H8	110.025
C2	C1	H9	110.025	C2	C3	H7	111.358
C2	C3	H12	110.898	C2	C3	H13	110.898
C3	C2	H10	109.798	C3	C2	H11	109.798
C4	C1	H8	109.140	C4	C1	H9	109.140
C4	C6	N5	178.612	C6	C4	H14	108.616
C6	C4	H15	108.616	H7	C3	H12	107.889
H7	C3	H13	107.889	H8	C1	H9	106.750
H10	C2	H11	106.499	H12	C3	H13	107.760
H14	C4	H15	107.043

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)