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	hartrees
Energy at 0K	-250.793389
Energy at 298.15K	-250.802867
HF Energy	-250.793389
Nuclear repulsion energy	211.178708

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3091	2990	32.55
2	A'	3038	2939	33.05
3	A'	3028	2930	9.18
4	A'	3024	2926	17.14
5	A'	3007	2909	19.58
6	A'	2351	2275	16.86
7	A'	1513	1464	9.19
8	A'	1499	1450	0.68
9	A'	1490	1442	1.02
10	A'	1473	1425	3.05
11	A'	1418	1372	2.41
12	A'	1399	1353	0.25
13	A'	1361	1317	2.51
14	A'	1286	1244	1.75
15	A'	1125	1089	3.35
16	A'	1056	1021	0.11
17	A'	1012	979	0.84
18	A'	939	908	0.18
19	A'	901	872	2.18
20	A'	545	527	0.73
21	A'	383	370	0.82
22	A'	282	273	1.22
23	A'	126	122	6.29
24	A"	3085	2985	66.08
25	A"	3077	2977	2.21
26	A"	3056	2957	1.89
27	A"	3029	2930	7.02
28	A"	1501	1452	7.45
29	A"	1337	1293	0.10
30	A"	1317	1274	0.43
31	A"	1245	1205	0.02
32	A"	1142	1105	0.03
33	A"	938	907	0.53
34	A"	795	769	0.03
35	A"	735	711	4.04
36	A"	387	375	0.66
37	A"	241	233	0.12
38	A"	115	111	0.30
39	A"	87	84	4.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.405	0.000
C2	1.424	0.962	0.000
C3	1.462	2.490	0.000
C4	-0.021	-1.133	0.000
N5	-2.453	-2.084	0.000
C6	-1.378	-1.679	0.000
H7	2.488	2.858	0.000
H8	-0.541	0.769	0.875
H9	-0.541	0.769	-0.875
H10	1.960	0.583	0.875
H11	1.960	0.583	-0.875
H12	0.963	2.896	-0.881
H13	0.963	2.896	0.881
H14	0.499	-1.521	-0.878
H15	0.499	-1.521	0.878

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5292	2.5466	1.5378	3.4947	2.4986	3.4944	1.0916	1.0916	2.1538	2.1538	2.8123	2.8123	2.1748	2.1748
C2	1.5292		1.5288	2.5447	4.9305	3.8506	2.1748	2.1599	2.1599	1.0936	1.0936	2.1752	2.1752	2.7915	2.7915
C3	2.5466	1.5288		3.9145	6.0209	5.0447	1.0902	2.7820	2.7820	2.1561	2.1561	1.0913	1.0913	4.2177	4.2177
C4	1.5378	2.5447	3.9145		2.6114	1.4630	4.7145	2.1573	2.1573	2.7631	2.7631	4.2398	4.2398	1.0916	1.0916
N5	3.4947	4.9305	6.0209	2.6114		1.1486	6.9889	3.5447	3.5447	5.2302	5.2302	6.1030	6.1030	3.1305	3.1305
C6	2.4986	3.8506	5.0447	1.4630	1.1486		5.9615	2.7317	2.7317	4.1264	4.1264	5.2143	5.2143	2.0780	2.0780
H7	3.4944	2.1748	1.0902	4.7145	6.9889	5.9615		3.7824	3.7824	2.4942	2.4942	1.7621	1.7621	4.8899	4.8899
H8	1.0916	2.1599	2.7820	2.1573	3.5447	2.7317	3.7824		1.7509	2.5076	3.0582	3.1417	2.6047	3.0661	2.5155
H9	1.0916	2.1599	2.7820	2.1573	3.5447	2.7317	3.7824	1.7509		3.0582	2.5076	2.6047	3.1417	2.5155	3.0661
H10	2.1538	1.0936	2.1561	2.7631	5.2302	4.1264	2.4942	2.5076	3.0582		1.7503	3.0705	2.5186	3.1044	2.5622
H11	2.1538	1.0936	2.1561	2.7631	5.2302	4.1264	2.4942	3.0582	2.5076	1.7503		2.5186	3.0705	2.5622	3.1044
H12	2.8123	2.1752	1.0913	4.2398	6.1030	5.2143	1.7621	3.1417	2.6047	3.0705	2.5186		1.7623	4.4418	4.7773
H13	2.8123	2.1752	1.0913	4.2398	6.1030	5.2143	1.7621	2.6047	3.1417	2.5186	3.0705	1.7623		4.7773	4.4418
H14	2.1748	2.7915	4.2177	1.0916	3.1305	2.0780	4.8899	3.0661	2.5155	3.1044	2.5622	4.4418	4.7773		1.7554
H15	2.1748	2.7915	4.2177	1.0916	3.1305	2.0780	4.8899	2.5155	3.0661	2.5622	3.1044	4.7773	4.4418	1.7554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.769	C1	C2	H10	109.284
C1	C2	H11	109.284	C1	C4	C6	112.715
C1	C4	H14	110.455	C1	C4	H15	110.455
C2	C1	C4	112.132	C2	C1	H8	109.877
C2	C1	H9	109.877	C2	C3	H7	111.178
C2	C3	H12	111.145	C2	C3	H13	111.145
C3	C2	H10	109.492	C3	C2	H11	109.492
C4	C1	H8	109.080	C4	C1	H9	109.080
C4	C6	N5	178.717	C6	C4	H14	107.984
C6	C4	H15	107.984	H7	C3	H12	107.753
H7	C3	H13	107.753	H8	C1	H9	106.638
H10	C2	H11	106.313	H12	C3	H13	107.698
H14	C4	H15	107.038

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	-0.110
2	C	-0.161
3	C	-0.777
4	C	-0.045
5	N	-0.613
6	C	0.200
7	H	0.162
8	H	0.149
9	H	0.149
10	H	0.161
11	H	0.161
12	H	0.192
13	H	0.192
14	H	0.172
15	H	0.172

	x	y	z	Total
	3.943	1.980	0.000	4.412
CHELPG
AIM
ESP

	x	y	z
x	11.147	1.913	0.000
y	1.913	10.724	0.000
z	0.000	0.000	8.140

<r²>	258.629
(<r²>)^1/2	16.082

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)