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	hartrees
Energy at 0K	-250.558182
Energy at 298.15K	-250.567644
Nuclear repulsion energy	211.426638

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3001	29.47
2	A'	3089	2933	34.81
3	A'	3080	2923	3.75
4	A'	3077	2921	18.75
5	A'	3061	2906	20.04
6	A'	2405	2283	12.79
7	A'	1539	1461	6.87
8	A'	1525	1448	1.13
9	A'	1517	1440	1.00
10	A'	1496	1420	3.12
11	A'	1440	1367	2.86
12	A'	1425	1353	0.76
13	A'	1373	1303	2.73
14	A'	1287	1222	1.30
15	A'	1141	1083	4.55
16	A'	1092	1036	0.29
17	A'	1050	996	0.74
18	A'	959	911	0.39
19	A'	920	874	3.08
20	A'	547	519	0.87
21	A'	382	363	0.78
22	A'	278	264	1.28
23	A'	125	118	5.63
24	A"	3154	2994	53.63
25	A"	3141	2982	13.83
26	A"	3120	2962	1.31
27	A"	3096	2939	8.07
28	A"	1528	1451	8.41
29	A"	1347	1278	0.12
30	A"	1328	1261	0.83
31	A"	1254	1191	0.09
32	A"	1150	1091	0.00
33	A"	941	893	1.15
34	A"	797	757	0.02
35	A"	740	702	5.07
36	A"	397	377	0.46
37	A"	246	233	0.09
38	A"	115	109	0.47
39	A"	88	84	3.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.408	0.000
C2	1.421	0.958	0.000
C3	1.457	2.479	0.000
C4	-0.020	-1.123	0.000
N5	-2.451	-2.087	0.000
C6	-1.371	-1.670	0.000
H7	2.484	2.851	0.000
H8	-0.543	0.775	0.877
H9	-0.543	0.775	-0.877
H10	1.957	0.576	0.876
H11	1.957	0.576	-0.876
H12	0.955	2.885	-0.882
H13	0.955	2.885	0.882
H14	0.508	-1.509	-0.878
H15	0.508	-1.509	0.878

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5230	2.5315	1.5317	3.4983	2.4903	3.4836	1.0943	1.0943	2.1506	2.1506	2.7971	2.7971	2.1693	2.1693
C2	1.5230		1.5213	2.5306	4.9258	3.8342	2.1713	2.1578	2.1578	1.0962	1.0962	2.1701	2.1701	2.7726	2.7726
C3	2.5315	1.5213		3.8927	6.0102	5.0212	1.0923	2.7696	2.7696	2.1538	2.1538	1.0935	1.0935	4.1919	4.1919
C4	1.5317	2.5306	3.8927		2.6158	1.4583	4.6968	2.1551	2.1551	2.7496	2.7496	4.2182	4.2182	1.0947	1.0947
N5	3.4983	4.9258	6.0102	2.6158		1.1576	6.9815	3.5502	3.5502	5.2240	5.2240	6.0914	6.0914	3.1408	3.1408
C6	2.4903	3.8342	5.0212	1.4583	1.1576		5.9417	2.7265	2.7265	4.1096	4.1096	5.1904	5.1904	2.0810	2.0810
H7	3.4836	2.1713	1.0923	4.6968	6.9815	5.9417		3.7734	3.7734	2.4945	2.4945	1.7656	1.7656	4.8664	4.8664
H8	1.0943	2.1578	2.7696	2.1551	3.5502	2.7265	3.7734		1.7539	2.5071	3.0595	3.1291	2.5876	3.0658	2.5139
H9	1.0943	2.1578	2.7696	2.1551	3.5502	2.7265	3.7734	1.7539		3.0595	2.5071	2.5876	3.1291	2.5139	3.0658
H10	2.1506	1.0962	2.1538	2.7496	5.2240	4.1096	2.4945	2.5071	3.0595		1.7530	3.0708	2.5171	3.0858	2.5385
H11	2.1506	1.0962	2.1538	2.7496	5.2240	4.1096	2.4945	3.0595	2.5071	1.7530		2.5171	3.0708	2.5385	3.0858
H12	2.7971	2.1701	1.0935	4.2182	6.0914	5.1904	1.7656	3.1291	2.5876	3.0708	2.5171		1.7649	4.4165	4.7545
H13	2.7971	2.1701	1.0935	4.2182	6.0914	5.1904	1.7656	2.5876	3.1291	2.5171	3.0708	1.7649		4.7545	4.4165
H14	2.1693	2.7726	4.1919	1.0947	3.1408	2.0810	4.8664	3.0658	2.5139	3.0858	2.5385	4.4165	4.7545		1.7560
H15	2.1693	2.7726	4.1919	1.0947	3.1408	2.0810	4.8664	2.5139	3.0658	2.5385	3.0858	4.7545	4.4165	1.7560

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.514	C1	C2	H10	109.303
C1	C2	H11	109.303	C1	C4	C6	112.765
C1	C4	H14	110.259	C1	C4	H15	110.259
C2	C1	C4	111.872	C2	C1	H8	109.980
C2	C1	H9	109.980	C2	C3	H7	111.298
C2	C3	H12	111.126	C2	C3	H13	111.126
C3	C2	H10	109.672	C3	C2	H11	109.672
C4	C1	H8	109.166	C4	C1	H9	109.166
C4	C6	N5	179.093	C6	C4	H14	108.348
C6	C4	H15	108.348	H7	C3	H12	107.755
H7	C3	H13	107.755	H8	C1	H9	106.526
H10	C2	H11	106.176	H12	C3	H13	107.607
H14	C4	H15	106.645

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: B1B95/6-31G*

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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Number	Element	Mulliken
1	C	-0.305
2	C	-0.303
3	C	-0.491
4	C	-0.384
5	N	-0.464
6	C	0.338
7	H	0.170
8	H	0.180
9	H	0.180
10	H	0.160
11	H	0.160
12	H	0.166
13	H	0.166
14	H	0.213
15	H	0.213

	x	y	z	Total
	3.717	1.874	0.000	4.163
CHELPG
AIM
ESP

	x	y	z
x	9.413	1.770	0.000
y	1.770	8.509	0.000
z	0.000	0.000	6.620

<r²>	256.501
(<r²>)^1/2	16.016

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: B1B95/6-31G*

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)