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	hartrees
Energy at 0K	-250.649356
Energy at 298.15K	-250.658760
Nuclear repulsion energy	208.907005

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3129	3008	52.55
2	A'	3060	2941	48.34
3	A'	3051	2933	2.17
4	A'	3036	2918	24.74
5	A'	3027	2910	36.60
6	A'	2277	2189	14.10
7	A'	1534	1475	19.54
8	A'	1523	1463	2.18
9	A'	1516	1457	1.40
10	A'	1499	1441	5.82
11	A'	1438	1383	10.90
12	A'	1400	1345	0.55
13	A'	1367	1314	2.38
14	A'	1302	1252	2.02
15	A'	1136	1092	10.37
16	A'	1083	1041	0.33
17	A'	1034	994	0.49
18	A'	940	903	0.05
19	A'	909	874	6.72
20	A'	540	519	3.58
21	A'	381	366	0.80
22	A'	281	270	0.64
23	A'	127	122	4.79
24	A"	3131	3010	124.12
25	A"	3120	2999	0.16
26	A"	3098	2978	0.64
27	A"	3069	2950	9.78
28	A"	1522	1462	12.80
29	A"	1330	1278	0.19
30	A"	1317	1266	0.31
31	A"	1251	1202	0.03
32	A"	1153	1108	0.41
33	A"	946	910	1.19
34	A"	807	776	0.38
35	A"	748	719	9.26
36	A"	387	372	0.19
37	A"	229	220	0.07
38	A"	106	102	0.23
39	A"	82	79	4.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.418	0.000
C2	1.445	0.962	0.000
C3	1.493	2.503	0.000
C4	-0.029	-1.135	0.000
N5	-2.497	-2.111	0.000
C6	-1.396	-1.684	0.000
H7	2.528	2.868	0.000
H8	-0.538	0.790	0.882
H9	-0.538	0.790	-0.882
H10	1.980	0.578	0.882
H11	1.980	0.578	-0.882
H12	0.992	2.913	-0.887
H13	0.992	2.913	0.887
H14	0.501	-1.519	-0.883
H15	0.501	-1.519	0.883

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5436	2.5646	1.5531	3.5539	2.5230	3.5203	1.0986	1.0986	2.1733	2.1733	2.8282	2.8282	2.1865	2.1865
C2	1.5436		1.5425	2.5622	4.9976	3.8815	2.1926	2.1772	2.1772	1.1010	1.1010	2.1914	2.1914	2.7967	2.7967
C3	2.5646	1.5425		3.9434	6.1001	5.0868	1.0975	2.7999	2.7999	2.1735	2.1735	1.0983	1.0983	4.2355	4.2355
C4	1.5531	2.5622	3.9434		2.6542	1.4733	4.7494	2.1781	2.1781	2.7827	2.7827	4.2682	4.2682	1.0988	1.0988
N5	3.5539	4.9976	6.1001	2.6542		1.1809	7.0738	3.6100	3.6100	5.2958	5.2958	6.1811	6.1811	3.1806	3.1806
C6	2.5230	3.8815	5.0868	1.4733	1.1809		6.0094	2.7630	2.7630	4.1576	4.1576	5.2557	5.2557	2.0987	2.0987
H7	3.5203	2.1926	1.0975	4.7494	7.0738	6.0094		3.8076	3.8076	2.5149	2.5149	1.7745	1.7745	4.9121	4.9121
H8	1.0986	2.1772	2.7999	2.1781	3.6100	2.7630	3.8076		1.7646	2.5270	3.0822	3.1593	2.6173	3.0866	2.5319
H9	1.0986	2.1772	2.7999	2.1781	3.6100	2.7630	3.8076	1.7646		3.0822	2.5270	2.6173	3.1593	2.5319	3.0866
H10	2.1733	1.1010	2.1735	2.7827	5.2958	4.1576	2.5149	2.5270	3.0822		1.7647	3.0925	2.5362	3.1140	2.5652
H11	2.1733	1.1010	2.1735	2.7827	5.2958	4.1576	2.5149	3.0822	2.5270	1.7647		2.5362	3.0925	2.5652	3.1140
H12	2.8282	2.1914	1.0983	4.2682	6.1811	5.2557	1.7745	3.1593	2.6173	3.0925	2.5362		1.7743	4.4591	4.7977
H13	2.8282	2.1914	1.0983	4.2682	6.1811	5.2557	1.7745	2.6173	3.1593	2.5362	3.0925	1.7743		4.7977	4.4591
H14	2.1865	2.7967	4.2355	1.0988	3.1806	2.0987	4.9121	3.0866	2.5319	3.1140	2.5652	4.4591	4.7977		1.7662
H15	2.1865	2.7967	4.2355	1.0988	3.1806	2.0987	4.9121	2.5319	3.0866	2.5652	3.1140	4.7977	4.4591	1.7662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.411	C1	C2	H10	109.388
C1	C2	H11	109.388	C1	C4	C6	112.927
C1	C4	H14	109.895	C1	C4	H15	109.895
C2	C1	C4	111.671	C2	C1	H8	109.838
C2	C1	H9	109.838	C2	C3	H7	111.189
C2	C3	H12	111.039	C2	C3	H13	111.039
C3	C2	H10	109.476	C3	C2	H11	109.476
C4	C1	H8	109.256	C4	C1	H9	109.256
C4	C6	N5	179.354	C6	C4	H14	108.482
C6	C4	H15	108.482	H7	C3	H12	107.833
H7	C3	H13	107.833	H8	C1	H9	106.858
H10	C2	H11	106.527	H12	C3	H13	107.752
H14	C4	H15	106.968

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: B3LYP/LANL2DZ

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	-0.307
2	C	-0.295
3	C	-0.644
4	C	-0.372
5	N	-0.025
6	C	-0.168
7	H	0.206
8	H	0.197
9	H	0.197
10	H	0.178
11	H	0.178
12	H	0.199
13	H	0.199
14	H	0.229
15	H	0.229

	x	y	z	Total
	3.940	1.955	0.000	4.398
CHELPG
AIM
ESP

	x	y	z
x	9.479	1.859	0.000
y	1.859	8.526	0.000
z	0.000	0.000	6.468

<r²>	263.110
(<r²>)^1/2	16.221

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)