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	hartrees
Energy at 0K	-247.614570
Energy at 298.15K	-247.623676
Nuclear repulsion energy	206.985091

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3482	3107	1.63
2	A'	3352	2991	3.22
3	A'	3338	2979	2.35
4	A'	3322	2965	0.20
5	A'	3313	2957	2.20
6	A'	2390	2133	8.99
7	A'	1697	1515	2.89
8	A'	1679	1498	0.75
9	A'	1663	1485	1.43
10	A'	1631	1455	2.19
11	A'	1579	1409	0.41
12	A'	1536	1371	0.59
13	A'	1471	1312	2.09
14	A'	1378	1229	6.67
15	A'	1213	1082	3.74
16	A'	1141	1019	0.04
17	A'	1095	978	0.04
18	A'	989	883	1.00
19	A'	953	850	2.25
20	A'	541	483	1.04
21	A'	392	350	0.62
22	A'	285	255	0.96
23	A'	128	115	3.04
24	A"	3483	3108	3.26
25	A"	3462	3089	1.49
26	A"	3441	3070	1.14
27	A"	3421	3053	0.43
28	A"	1687	1506	4.11
29	A"	1430	1277	0.12
30	A"	1408	1257	0.00
31	A"	1344	1199	0.10
32	A"	1224	1092	0.02
33	A"	1014	905	1.39
34	A"	856	764	0.09
35	A"	782	698	8.40
36	A"	376	335	0.28
37	A"	234	209	0.06
38	A"	111	99	0.42
39	A"	81	72	2.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.419	0.000
C2	1.454	0.985	0.000
C3	1.473	2.540	0.000
C4	-0.003	-1.149	0.000
N5	-2.510	-2.145	0.000
C6	-1.395	-1.711	0.000
H7	2.509	2.911	0.000
H8	-0.542	0.781	0.891
H9	-0.542	0.781	-0.891
H10	1.990	0.610	0.889
H11	1.990	0.610	-0.889
H12	0.964	2.935	-0.892
H13	0.964	2.935	0.892
H14	0.530	-1.528	-0.893
H15	0.530	-1.528	0.893

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5603	2.5822	1.5687	3.5880	2.5467	3.5365	1.1035	1.1035	2.1879	2.1879	2.8375	2.8375	2.2072	2.2072
C2	1.5603		1.5554	2.5841	5.0505	3.9228	2.1965	2.1955	2.1955	1.1040	1.1040	2.1998	2.1998	2.8224	2.8224
C3	2.5822	1.5554		3.9738	6.1492	5.1285	1.1007	2.8197	2.8197	2.1874	2.1874	1.1006	1.1006	4.2705	4.2705
C4	1.5687	2.5841	3.9738		2.6972	1.5016	4.7749	2.1928	2.1928	2.8028	2.8028	4.2906	4.2906	1.1072	1.1072
N5	3.5880	5.0505	6.1492	2.6972		1.1957	7.1243	3.6364	3.6364	5.3501	5.3501	6.2179	6.2179	3.2281	3.2281
C6	2.5467	3.9228	5.1285	1.5016	1.1957		6.0509	2.7802	2.7802	4.1996	4.1996	5.2862	5.2862	2.1308	2.1308
H7	3.5365	2.1965	1.1007	4.7749	7.1243	6.0509		3.8268	3.8268	2.5216	2.5216	1.7850	1.7850	4.9418	4.9418
H8	1.1035	2.1955	2.8197	2.1928	3.6364	2.7802	3.8268		1.7816	2.5375	3.0998	3.1759	2.6282	3.1085	2.5455
H9	1.1035	2.1955	2.8197	2.1928	3.6364	2.7802	3.8268	1.7816		3.0998	2.5375	2.6282	3.1759	2.5455	3.1085
H10	2.1879	1.1040	2.1874	2.8028	5.3501	4.1996	2.5216	2.5375	3.0998		1.7789	3.1038	2.5415	3.1429	2.5884
H11	2.1879	1.1040	2.1874	2.8028	5.3501	4.1996	2.5216	3.0998	2.5375	1.7789		2.5415	3.1038	2.5884	3.1429
H12	2.8375	2.1998	1.1006	4.2906	6.2179	5.2862	1.7850	3.1759	2.6282	3.1038	2.5415		1.7843	4.4838	4.8262
H13	2.8375	2.1998	1.1006	4.2906	6.2179	5.2862	1.7850	2.6282	3.1759	2.5415	3.1038	1.7843		4.8262	4.4838
H14	2.2072	2.8224	4.2705	1.1072	3.2281	2.1308	4.9418	3.1085	2.5455	3.1429	2.5884	4.4838	4.8262		1.7866
H15	2.2072	2.8224	4.2705	1.1072	3.2281	2.1308	4.9418	2.5455	3.1085	2.5884	3.1429	4.8262	4.4838	1.7866

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.948	C1	C2	H10	109.208
C1	C2	H11	109.208	C1	C4	C6	112.072
C1	C4	H14	109.951	C1	C4	H15	109.951
C2	C1	C4	111.353	C2	C1	H8	109.824
C2	C1	H9	109.824	C2	C3	H7	110.403
C2	C3	H12	110.663	C2	C3	H13	110.663
C3	C2	H10	109.505	C3	C2	H11	109.505
C4	C1	H8	109.050	C4	C1	H9	109.050
C4	C6	N5	179.313	C6	C4	H14	108.587
C6	C4	H15	108.587	H7	C3	H12	108.364
H7	C3	H13	108.364	H8	C1	H9	107.658
H10	C2	H11	107.354	H12	C3	H13	108.303
H14	C4	H15	107.571

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: B3LYP/STO-3G

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	-0.123
2	C	-0.127
3	C	-0.218
4	C	-0.136
5	N	-0.192
6	C	0.061
7	H	0.076
8	H	0.081
9	H	0.081
10	H	0.071
11	H	0.071
12	H	0.074
13	H	0.074
14	H	0.103
15	H	0.103

	x	y	z	Total
	2.949	1.460	0.000	3.291
CHELPG
AIM
ESP

	x	y	z
x	5.428	1.195	0.000
y	1.195	4.533	0.000
z	0.000	0.000	3.467

<r²>	264.931
(<r²>)^1/2	16.277

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)