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	hartrees
Energy at 0K	-43.551151
Energy at 298.15K	-43.560434
Nuclear repulsion energy	114.569907

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3111	3004	55.19
2	A'	3063	2958	38.15
3	A'	3054	2950	10.68
4	A'	3040	2936	28.63
5	A'	3030	2926	34.04
6	A'	2341	2261	18.86
7	A'	1508	1456	8.93
8	A'	1495	1444	1.57
9	A'	1486	1435	1.60
10	A'	1471	1421	3.46
11	A'	1414	1366	2.35
12	A'	1397	1349	1.31
13	A'	1341	1295	1.94
14	A'	1262	1218	2.75
15	A'	1115	1077	5.52
16	A'	1057	1021	0.32
17	A'	1013	979	0.42
18	A'	925	893	0.42
19	A'	893	862	4.66
20	A'	525	507	2.35
21	A'	375	362	0.72
22	A'	273	264	0.63
23	A'	122	118	5.17
24	A"	3120	3013	105.26
25	A"	3109	3003	30.92
26	A"	3093	2987	3.25
27	A"	3061	2956	8.01
28	A"	1499	1448	9.12
29	A"	1325	1280	0.20
30	A"	1302	1257	0.34
31	A"	1224	1182	0.01
32	A"	1111	1073	0.40
33	A"	913	882	0.79
34	A"	770	743	0.14
35	A"	713	688	7.32
36	A"	368	356	0.00
37	A"	233	225	0.06
38	A"	111	107	0.13
39	A"	81	79	4.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.356	0.000
C2	1.511	0.691	0.000
C3	1.767	2.218	0.000
C4	-0.247	-1.181	0.000
N5	-2.850	-1.769	0.000
C6	-1.697	-1.521	0.000
H7	2.847	2.441	0.000
H8	-0.486	0.799	0.887
H9	-0.486	0.799	-0.887
H10	1.989	0.235	0.887
H11	1.989	0.235	-0.887
H12	1.322	2.695	-0.892
H13	1.322	2.695	0.892
H14	0.209	-1.649	-0.889
H15	0.209	-1.649	0.889

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5478	2.5670	1.5565	3.5551	2.5301	3.5296	1.1041	1.1041	2.1815	2.1815	2.8314	2.8314	2.2029	2.2029
C2	1.5478		1.5484	2.5681	5.0072	3.8967	2.2022	2.1880	2.1880	1.1062	1.1062	2.2017	2.2017	2.8214	2.8214
C3	2.5670	1.5484		3.9509	6.1003	5.0968	1.1037	2.8066	2.8066	2.1840	2.1840	1.1048	1.1048	4.2627	4.2627
C4	1.5565	2.5681	3.9509		2.6688	1.4894	4.7642	2.1825	2.1825	2.7915	2.7915	4.2759	4.2759	1.1033	1.1033
N5	3.5551	5.0072	6.1003	2.6688		1.1795	7.0846	3.6011	3.6011	5.3126	5.3126	6.1754	6.1754	3.1882	3.1882
C6	2.5301	3.8967	5.0968	1.4894	1.1795		6.0292	2.7626	2.7626	4.1784	4.1784	5.2618	5.2618	2.1074	2.1074
H7	3.5296	2.2022	1.1037	4.7642	7.0846	6.0292		3.8209	3.8209	2.5282	2.5282	1.7849	1.7849	4.9478	4.9478
H8	1.1041	2.1880	2.8066	2.1825	3.6011	2.7626	3.8209		1.7733	2.5392	3.0972	3.1673	2.6206	3.1029	2.5446
H9	1.1041	2.1880	2.8066	2.1825	3.6011	2.7626	3.8209	1.7733		3.0972	2.5392	2.6206	3.1673	2.5446	3.1029
H10	2.1815	1.1062	2.1840	2.7915	5.3126	4.1784	2.5282	2.5392	3.0972		1.7739	3.1084	2.5489	3.1419	2.5918
H11	2.1815	1.1062	2.1840	2.7915	5.3126	4.1784	2.5282	3.0972	2.5392	1.7739		2.5489	3.1084	2.5918	3.1419
H12	2.8314	2.2017	1.1048	4.2759	6.1754	5.2618	1.7849	3.1673	2.6206	3.1084	2.5489		1.7843	4.4843	4.8251
H13	2.8314	2.2017	1.1048	4.2759	6.1754	5.2618	1.7849	2.6206	3.1673	2.5489	3.1084	1.7843		4.8251	4.4843
H14	2.2029	2.8214	4.2627	1.1033	3.1882	2.1074	4.9478	3.1029	2.5446	3.1419	2.5918	4.4843	4.8251		1.7780
H15	2.2029	2.8214	4.2627	1.1033	3.1882	2.1074	4.9478	2.5446	3.1029	2.5918	3.1419	4.8251	4.4843	1.7780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.012	C1	C2	H10	109.440
C1	C2	H11	109.440	C1	C4	C6	112.313
C1	C4	H14	110.675	C1	C4	H15	110.675
C2	C1	C4	111.641	C2	C1	H8	110.070
C2	C1	H9	110.070	C2	C3	H7	111.167
C2	C3	H12	111.058	C2	C3	H13	111.058
C3	C2	H10	109.595	C3	C2	H11	109.595
C4	C1	H8	109.044	C4	C1	H9	109.044
C4	C6	N5	178.973	C6	C4	H14	107.811
C6	C4	H15	107.811	H7	C3	H12	107.844
H7	C3	H13	107.844	H8	C1	H9	106.844
H10	C2	H11	106.612	H12	C3	H13	107.714
H14	C4	H15	107.363

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: B3LYP/CEP-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	-0.363
2	C	-0.159
3	C	-0.399
4	C	-0.187
5	N	0.374
6	C	-0.567
7	H	0.177
8	H	0.146
9	H	0.146
10	H	0.116
11	H	0.116
12	H	0.137
13	H	0.137
14	H	0.164
15	H	0.164

	x	y	z	Total
	4.162	1.361	0.000	4.379
CHELPG
AIM
ESP

	x	y	z
x	10.287	1.848	0.000
y	1.848	8.595	0.000
z	0.000	0.000	6.548

<r²>	206.690
(<r²>)^1/2	14.377

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)