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	hartrees
Energy at 0K	-42.375103
Energy at 298.15K	-42.384860
Nuclear repulsion energy	116.008568

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3248	2935	73.45
2	A'	3228	2916	22.35
3	A'	3203	2894	31.32
4	A'	3180	2873	18.90
5	A'	3172	2866	59.92
6	A'	2552	2305	19.82
7	A'	1642	1483	4.76
8	A'	1630	1472	0.47
9	A'	1621	1464	1.62
10	A'	1610	1455	2.98
11	A'	1556	1405	0.48
12	A'	1544	1395	2.16
13	A'	1482	1339	1.85
14	A'	1387	1253	4.49
15	A'	1212	1095	2.12
16	A'	1124	1015	0.10
17	A'	1081	976	0.30
18	A'	987	892	2.12
19	A'	947	855	7.23
20	A'	584	527	1.08
21	A'	403	364	0.81
22	A'	302	273	1.60
23	A'	135	122	7.18
24	A"	3279	2962	51.43
25	A"	3252	2938	99.64
26	A"	3239	2926	1.44
27	A"	3202	2893	12.21
28	A"	1629	1471	6.31
29	A"	1443	1304	0.17
30	A"	1424	1286	0.62
31	A"	1345	1215	0.09
32	A"	1239	1119	0.08
33	A"	1003	906	0.18
34	A"	848	766	0.00
35	A"	778	703	1.88
36	A"	421	381	0.80
37	A"	257	232	0.15
38	A"	118	107	0.08
39	A"	93	84	4.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.349	0.000
C2	1.504	0.663	0.000
C3	1.789	2.173	0.000
C4	-0.266	-1.169	0.000
N5	-2.832	-1.707	0.000
C6	-1.717	-1.480	0.000
H7	2.859	2.367	0.000
H8	-0.472	0.793	0.873
H9	-0.472	0.793	-0.873
H10	1.970	0.207	0.873
H11	1.970	0.207	-0.873
H12	1.365	2.652	-0.879
H13	1.365	2.652	0.879
H14	0.170	-1.640	-0.876
H15	0.170	-1.640	0.876

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5361	2.5546	1.5420	3.5004	2.5095	3.4993	1.0873	1.0873	2.1591	2.1591	2.8176	2.8176	2.1802	2.1802
C2	1.5361		1.5359	2.5479	4.9419	3.8693	2.1770	2.1640	2.1640	1.0896	1.0896	2.1790	2.1790	2.8020	2.8020
C3	2.5546	1.5359		3.9235	6.0345	5.0638	1.0872	2.7892	2.7892	2.1579	2.1579	1.0878	1.0878	4.2338	4.2338
C4	1.5420	2.5479	3.9235		2.6221	1.4843	4.7195	2.1580	2.1580	2.7670	2.7670	4.2472	4.2472	1.0854	1.0854
N5	3.5004	4.9419	6.0345	2.6221		1.1379	6.9996	3.5477	3.5477	5.2429	5.2429	6.1152	6.1152	3.1282	3.1282
C6	2.5095	3.8693	5.0638	1.4843	1.1379		5.9789	2.7354	2.7354	4.1479	4.1479	5.2299	5.2299	2.0867	2.0867
H7	3.4993	2.1770	1.0872	4.7195	6.9996	5.9789		3.7863	3.7863	2.4935	2.4935	1.7571	1.7571	4.9045	4.9045
H8	1.0873	2.1640	2.7892	2.1580	3.5477	2.7354	3.7863		1.7461	2.5112	3.0585	3.1464	2.6135	3.0644	2.5166
H9	1.0873	2.1640	2.7892	2.1580	3.5477	2.7354	3.7863	1.7461		3.0585	2.5112	2.6135	3.1464	2.5166	3.0644
H10	2.1591	1.0896	2.1579	2.7670	5.2429	4.1479	2.4935	2.5112	3.0585		1.7458	3.0682	2.5189	3.1158	2.5791
H11	2.1591	1.0896	2.1579	2.7670	5.2429	4.1479	2.4935	3.0585	2.5112	1.7458		2.5189	3.0682	2.5791	3.1158
H12	2.8176	2.1790	1.0878	4.2472	6.1152	5.2299	1.7571	3.1464	2.6135	3.0682	2.5189		1.7579	4.4556	4.7886
H13	2.8176	2.1790	1.0878	4.2472	6.1152	5.2299	1.7571	2.6135	3.1464	2.5189	3.0682	1.7579		4.7886	4.4556
H14	2.1802	2.8020	4.2338	1.0854	3.1282	2.0867	4.9045	3.0644	2.5166	3.1158	2.5791	4.4556	4.7886		1.7510
H15	2.1802	2.8020	4.2338	1.0854	3.1282	2.0867	4.9045	2.5166	3.0644	2.5791	3.1158	4.7886	4.4556	1.7510

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.518	C1	C2	H10	109.455
C1	C2	H11	109.455	C1	C4	C6	112.028
C1	C4	H14	110.960	C1	C4	H15	110.960
C2	C1	C4	111.732	C2	C1	H8	109.977
C2	C1	H9	109.977	C2	C3	H7	111.026
C2	C3	H12	111.149	C2	C3	H13	111.149
C3	C2	H10	109.377	C3	C2	H11	109.377
C4	C1	H8	109.096	C4	C1	H9	109.096
C4	C6	N5	179.417	C6	C4	H14	107.581
C6	C4	H15	107.581	H7	C3	H12	107.776
H7	C3	H13	107.776	H8	C1	H9	106.831
H10	C2	H11	106.477	H12	C3	H13	107.807
H14	C4	H15	107.531

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: HF/CEP-121G*

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	-0.336
2	C	-0.236
3	C	-0.508
4	C	-0.287
5	N	-0.085
6	C	-0.081
7	H	0.178
8	H	0.169
9	H	0.169
10	H	0.147
11	H	0.147
12	H	0.158
13	H	0.158
14	H	0.203
15	H	0.203

	x	y	z	Total
	4.309	1.275	0.000	4.494
CHELPG
AIM
ESP

	x	y	z
x	9.964	1.290	0.000
y	1.290	8.216	0.000
z	0.000	0.000	7.003

<r²>	203.726
(<r²>)^1/2	14.273

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: HF/CEP-121G*

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)