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	hartrees
Energy at 0K	-250.638336
Energy at 298.15K	-250.647651
Nuclear repulsion energy	209.105098

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3016	3004	39.80
2	A'	2962	2951	49.72
3	A'	2953	2941	19.53
4	A'	2949	2937	2.90
5	A'	2932	2921	20.55
6	A'	2258	2249	9.50
7	A'	1478	1473	7.82
8	A'	1465	1459	0.75
9	A'	1455	1449	0.93
10	A'	1437	1431	2.89
11	A'	1379	1374	2.25
12	A'	1352	1347	0.21
13	A'	1320	1314	3.22
14	A'	1249	1244	1.42
15	A'	1087	1083	3.80
16	A'	1015	1011	0.10
17	A'	972	968	0.84
18	A'	910	907	0.03
19	A'	871	868	2.24
20	A'	529	527	1.15
21	A'	370	369	0.69
22	A'	274	273	0.83
23	A'	124	123	5.17
24	A"	3011	3000	80.90
25	A"	2999	2988	9.51
26	A"	2975	2963	0.12
27	A"	2953	2941	9.14
28	A"	1466	1460	7.65
29	A"	1301	1295	0.13
30	A"	1282	1277	0.59
31	A"	1210	1205	0.05
32	A"	1110	1105	0.03
33	A"	913	909	0.58
34	A"	777	774	0.07
35	A"	721	718	3.93
36	A"	378	377	0.15
37	A"	232	231	0.11
38	A"	110	110	0.43
39	A"	82	82	3.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.413	0.000
C2	1.441	0.966	0.000
C3	1.494	2.507	0.000
C4	-0.035	-1.142	0.000
N5	-2.486	-2.101	0.000
C6	-1.397	-1.688	0.000
H7	2.533	2.868	0.000
H8	-0.545	0.782	0.883
H9	-0.545	0.782	-0.883
H10	1.980	0.579	0.882
H11	1.980	0.579	-0.882
H12	0.995	2.923	-0.888
H13	0.995	2.923	0.888
H14	0.496	-1.533	-0.883
H15	0.496	-1.533	0.883

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5436	2.5727	1.5559	3.5358	2.5232	3.5273	1.1011	1.1011	2.1738	2.1738	2.8428	2.8428	2.1939	2.1939
C2	1.5436		1.5425	2.5736	4.9831	3.8858	2.1933	2.1811	2.1811	1.1033	1.1033	2.1955	2.1955	2.8138	2.8138
C3	2.5727	1.5425		3.9571	6.0894	5.0951	1.0994	2.8128	2.8128	2.1750	2.1750	1.1005	1.1005	4.2545	4.2545
C4	1.5559	2.5736	3.9571		2.6323	1.4676	4.7621	2.1781	2.1781	2.7932	2.7932	4.2873	4.2873	1.1021	1.1021
N5	3.5358	4.9831	6.0894	2.6323		1.1648	7.0628	3.5864	3.5864	5.2830	5.2830	6.1769	6.1769	3.1619	3.1619
C6	2.5232	3.8858	5.0951	1.4676	1.1648		6.0168	2.7583	2.7583	4.1622	4.1622	5.2704	5.2704	2.0949	2.0949
H7	3.5273	2.1933	1.0994	4.7621	7.0628	6.0168		3.8210	3.8210	2.5143	2.5143	1.7763	1.7763	4.9294	4.9294
H8	1.1011	2.1811	2.8128	2.1781	3.5864	2.7583	3.8210		1.7655	2.5327	3.0869	3.1769	2.6373	3.0924	2.5384
H9	1.1011	2.1811	2.8128	2.1781	3.5864	2.7583	3.8210	1.7655		3.0869	2.5327	2.6373	3.1769	2.5384	3.0924
H10	2.1738	1.1033	2.1750	2.7932	5.2830	4.1622	2.5143	2.5327	3.0869		1.7640	3.0979	2.5422	3.1275	2.5816
H11	2.1738	1.1033	2.1750	2.7932	5.2830	4.1622	2.5143	3.0869	2.5327	1.7640		2.5422	3.0979	2.5816	3.1275
H12	2.8428	2.1955	1.1005	4.2873	6.1769	5.2704	1.7763	3.1769	2.6373	3.0979	2.5422		1.7768	4.4842	4.8215
H13	2.8428	2.1955	1.1005	4.2873	6.1769	5.2704	1.7763	2.6373	3.1769	2.5422	3.0979	1.7768		4.8215	4.4842
H14	2.1939	2.8138	4.2545	1.1021	3.1619	2.0949	4.9294	3.0924	2.5384	3.1275	2.5816	4.4842	4.8215		1.7668
H15	2.1939	2.8138	4.2545	1.1021	3.1619	2.0949	4.9294	2.5384	3.0924	2.5816	3.1275	4.8215	4.4842	1.7668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.943	C1	C2	H10	109.296
C1	C2	H11	109.296	C1	C4	C6	113.101
C1	C4	H14	110.087	C1	C4	H15	110.087
C2	C1	C4	112.263	C2	C1	H8	109.987
C2	C1	H9	109.987	C2	C3	H7	111.127
C2	C3	H12	111.238	C2	C3	H13	111.238
C3	C2	H10	109.461	C3	C2	H11	109.461
C4	C1	H8	108.920	C4	C1	H9	108.920
C4	C6	N5	178.942	C6	C4	H14	108.383
C6	C4	H15	108.383	H7	C3	H12	107.699
H7	C3	H13	107.699	H8	C1	H9	106.593
H10	C2	H11	106.156	H12	C3	H13	107.662
H14	C4	H15	106.566

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: BLYP/6-311G**

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	-0.204
2	C	-0.215
3	C	-0.280
4	C	-0.168
5	N	-0.192
6	C	-0.000
7	H	0.108
8	H	0.122
9	H	0.122
10	H	0.105
11	H	0.105
12	H	0.104
13	H	0.104
14	H	0.145
15	H	0.145

	x	y	z	Total
	3.703	1.854	0.000	4.142
CHELPG
AIM
ESP

	x	y	z
x	10.517	1.993	0.000
y	1.993	9.822	0.000
z	0.000	0.000	7.355

<r²>	263.296
(<r²>)^1/2	16.226

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: BLYP/6-311G**

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)