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	hartrees
Energy at 0K	-250.586968
Energy at 298.15K	-250.596236
Nuclear repulsion energy	208.523991

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3028	3012	38.53
2	A'	2970	2954	48.59
3	A'	2960	2944	15.77
4	A'	2958	2942	11.38
5	A'	2939	2923	25.94
6	A'	2248	2236	14.87
7	A'	1478	1470	7.67
8	A'	1465	1457	0.77
9	A'	1456	1449	1.21
10	A'	1437	1429	3.06
11	A'	1380	1373	2.00
12	A'	1354	1346	0.25
13	A'	1317	1310	3.33
14	A'	1245	1238	3.06
15	A'	1086	1080	3.44
16	A'	1017	1011	0.14
17	A'	972	967	1.22
18	A'	907	902	0.05
19	A'	871	866	2.11
20	A'	518	515	1.65
21	A'	370	368	0.70
22	A'	270	269	0.74
23	A'	122	121	5.92
24	A"	3024	3008	74.89
25	A"	3013	2997	9.75
26	A"	2990	2974	0.34
27	A"	2965	2949	10.79
28	A"	1467	1460	8.80
29	A"	1297	1290	0.20
30	A"	1278	1271	0.65
31	A"	1207	1201	0.01
32	A"	1106	1100	0.07
33	A"	910	905	0.49
34	A"	775	771	0.08
35	A"	720	716	3.47
36	A"	368	367	0.14
37	A"	235	234	0.11
38	A"	111	111	0.47
39	A"	83	83	3.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.416	0.000
C2	1.442	0.972	0.000
C3	1.492	2.515	0.000
C4	-0.030	-1.142	0.000
N5	-2.491	-2.117	0.000
C6	-1.396	-1.694	0.000
H7	2.532	2.879	0.000
H8	-0.547	0.785	0.885
H9	-0.547	0.785	-0.885
H10	1.982	0.586	0.885
H11	1.982	0.586	-0.885
H12	0.991	2.931	-0.891
H13	0.991	2.931	0.891
H14	0.501	-1.533	-0.886
H15	0.501	-1.533	0.886

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5454	2.5754	1.5578	3.5526	2.5294	3.5325	1.1038	1.1038	2.1774	2.1774	2.8463	2.8463	2.1984	2.1984
C2	1.5454		1.5445	2.5754	5.0009	3.8930	2.1970	2.1847	2.1847	1.1061	1.1061	2.1992	2.1992	2.8180	2.8180
C3	2.5754	1.5445		3.9610	6.1092	5.1041	1.1021	2.8167	2.8167	2.1787	2.1787	1.1032	1.1032	4.2605	4.2605
C4	1.5578	2.5754	3.9610		2.6473	1.4729	4.7676	2.1820	2.1820	2.7957	2.7957	4.2921	4.2921	1.1046	1.1046
N5	3.5526	5.0009	6.1092	2.6473		1.1744	7.0847	3.6034	3.6034	5.3009	5.3009	6.1968	6.1968	3.1750	3.1750
C6	2.5294	3.8930	5.1041	1.4729	1.1744		6.0279	2.7652	2.7652	4.1700	4.1700	5.2798	5.2798	2.0997	2.0997
H7	3.5325	2.1970	1.1021	4.7676	7.0847	6.0279		3.8273	3.8273	2.5187	2.5187	1.7808	1.7808	4.9368	4.9368
H8	1.1038	2.1847	2.8167	2.1820	3.6034	2.7652	3.8273		1.7705	2.5369	3.0932	3.1819	2.6403	3.0992	2.5432
H9	1.1038	2.1847	2.8167	2.1820	3.6034	2.7652	3.8273	1.7705		3.0932	2.5369	2.6403	3.1819	2.5432	3.0992
H10	2.1774	1.1061	2.1787	2.7957	5.3009	4.1700	2.5187	2.5369	3.0932		1.7691	3.1041	2.5464	3.1330	2.5848
H11	2.1774	1.1061	2.1787	2.7957	5.3009	4.1700	2.5187	3.0932	2.5369	1.7691		2.5464	3.1041	2.5848	3.1330
H12	2.8463	2.1992	1.1032	4.2921	6.1968	5.2798	1.7808	3.1819	2.6403	3.1041	2.5464		1.7813	4.4905	4.8292
H13	2.8463	2.1992	1.1032	4.2921	6.1968	5.2798	1.7808	2.6403	3.1819	2.5464	3.1041	1.7813		4.8292	4.4905
H14	2.1984	2.8180	4.2605	1.1046	3.1750	2.0997	4.9368	3.0992	2.5432	3.1330	2.5848	4.4905	4.8292		1.7719
H15	2.1984	2.8180	4.2605	1.1046	3.1750	2.0997	4.9368	2.5432	3.0992	2.5848	3.1330	4.8292	4.4905	1.7719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.921	C1	C2	H10	109.297
C1	C2	H11	109.297	C1	C4	C6	113.114
C1	C4	H14	110.162	C1	C4	H15	110.162
C2	C1	C4	112.179	C2	C1	H8	109.995
C2	C1	H9	109.995	C2	C3	H7	111.115
C2	C3	H12	111.226	C2	C3	H13	111.226
C3	C2	H10	109.451	C3	C2	H11	109.451
C4	C1	H8	108.934	C4	C1	H9	108.934
C4	C6	N5	179.124	C6	C4	H14	108.256
C6	C4	H15	108.256	H7	C3	H12	107.712
H7	C3	H13	107.712	H8	C1	H9	106.639
H10	C2	H11	106.202	H12	C3	H13	107.676
H14	C4	H15	106.659

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: BLYP/6-31+G**

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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Number	Element	Mulliken
1	C	-0.188
2	C	-0.069
3	C	-0.648
4	C	-0.090
5	N	-0.522
6	C	0.130
7	H	0.148
8	H	0.154
9	H	0.154
10	H	0.138
11	H	0.138
12	H	0.149
13	H	0.149
14	H	0.179
15	H	0.179

	x	y	z	Total
	3.933	1.983	0.000	4.405
CHELPG
AIM
ESP

<r²>	265.017
(<r²>)^1/2	16.279

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: BLYP/6-31+G**

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)