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	hartrees
Energy at 0K	-249.872260
Energy at 298.15K	-249.881786
HF Energy	-249.030513
Nuclear repulsion energy	210.750157

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3183	2988	28.21
2	A'	3115	2924	19.81
3	A'	3105	2915	14.03
4	A'	3100	2910	15.72
5	A'	3087	2897	17.54
6	A'	2447	2297	4.66
7	A'	1573	1476	7.38
8	A'	1559	1463	0.68
9	A'	1554	1458	1.51
10	A'	1538	1444	3.21
11	A'	1479	1388	3.08
12	A'	1466	1376	1.26
13	A'	1407	1321	1.69
14	A'	1316	1235	0.62
15	A'	1165	1094	3.90
16	A'	1111	1043	0.17
17	A'	1067	1002	0.58
18	A'	967	908	0.69
19	A'	936	878	3.49
20	A'	541	508	0.76
21	A'	395	371	0.75
22	A'	284	266	1.23
23	A'	126	118	5.99
24	A"	3178	2983	48.16
25	A"	3166	2972	13.00
26	A"	3147	2953	5.41
27	A"	3122	2930	6.81
28	A"	1560	1464	7.93
29	A"	1373	1288	0.16
30	A"	1357	1273	0.65
31	A"	1286	1207	0.02
32	A"	1178	1106	0.01
33	A"	966	907	0.69
34	A"	820	769	0.03
35	A"	752	705	4.05
36	A"	377	354	0.62
37	A"	253	238	0.11
38	A"	117	110	0.13
39	A"	89	84	4.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.405	0.000
C2	1.421	0.969	0.000
C3	1.441	2.497	0.000
C4	-0.005	-1.131	0.000
N5	-2.450	-2.101	0.000
C6	-1.368	-1.684	0.000
H7	2.466	2.879	0.000
H8	-0.545	0.768	0.879
H9	-0.545	0.768	-0.879
H10	1.960	0.593	0.879
H11	1.960	0.593	-0.879
H12	0.933	2.895	-0.885
H13	0.933	2.895	0.885
H14	0.522	-1.514	-0.881
H15	0.522	-1.514	0.881

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5290	2.5402	1.5359	3.5044	2.4972	3.4930	1.0962	1.0962	2.1566	2.1566	2.8020	2.8020	2.1756	2.1756
C2	1.5290		1.5284	2.5379	4.9404	3.8492	2.1771	2.1635	2.1635	1.0977	1.0977	2.1748	2.1748	2.7840	2.7840
C3	2.5402	1.5284		3.9052	6.0231	5.0370	1.0940	2.7767	2.7767	2.1609	2.1609	1.0950	1.0950	4.2086	4.2086
C4	1.5359	2.5379	3.9052		2.6306	1.4712	4.7096	2.1607	2.1607	2.7575	2.7575	4.2267	4.2267	1.0956	1.0956
N5	3.5044	4.9404	6.0231	2.6306		1.1596	6.9973	3.5535	3.5535	5.2418	5.2418	6.0975	6.0975	3.1548	3.1548
C6	2.4972	3.8492	5.0370	1.4712	1.1596		5.9598	2.7314	2.7314	4.1271	4.1271	5.2002	5.2002	2.0919	2.0919
H7	3.4930	2.1771	1.0940	4.7096	6.9973	5.9598		3.7815	3.7815	2.5009	2.5009	1.7703	1.7703	4.8841	4.8841
H8	1.0962	2.1635	2.7767	2.1607	3.5535	2.7314	3.7815		1.7588	2.5116	3.0660	3.1341	2.5903	3.0731	2.5193
H9	1.0962	2.1635	2.7767	2.1607	3.5535	2.7314	3.7815	1.7588		3.0660	2.5116	2.5903	3.1341	2.5193	3.0731
H10	2.1566	1.0977	2.1609	2.7575	5.2418	4.1271	2.5009	2.5116	3.0660		1.7581	3.0766	2.5207	3.0991	2.5511
H11	2.1566	1.0977	2.1609	2.7575	5.2418	4.1271	2.5009	3.0660	2.5116	1.7581		2.5207	3.0766	2.5511	3.0991
H12	2.8020	2.1748	1.0950	4.2267	6.0975	5.2002	1.7703	3.1341	2.5903	3.0766	2.5207		1.7699	4.4281	4.7671
H13	2.8020	2.1748	1.0950	4.2267	6.0975	5.2002	1.7703	2.5903	3.1341	2.5207	3.0766	1.7699		4.7671	4.4281
H14	2.1756	2.7840	4.2086	1.0956	3.1548	2.0919	4.8841	3.0731	2.5193	3.0991	2.5511	4.4281	4.7671		1.7611
H15	2.1756	2.7840	4.2086	1.0956	3.1548	2.0919	4.8841	2.5193	3.0731	2.5511	3.0991	4.7671	4.4281	1.7611

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.374	C1	C2	H10	109.282
C1	C2	H11	109.282	C1	C4	C6	112.271
C1	C4	H14	110.419	C1	C4	H15	110.419
C2	C1	C4	111.804	C2	C1	H8	109.901
C2	C1	H9	109.901	C2	C3	H7	111.154
C2	C3	H12	110.912	C2	C3	H13	110.912
C3	C2	H10	109.654	C3	C2	H11	109.654
C4	C1	H8	109.208	C4	C1	H9	109.208
C4	C6	N5	178.946	C6	C4	H14	108.287
C6	C4	H15	108.287	H7	C3	H12	107.942
H7	C3	H13	107.942	H8	C1	H9	106.680
H10	C2	H11	106.417	H12	C3	H13	107.838
H14	C4	H15	106.978

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)