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	hartrees
Energy at 0K	-43.409140
Energy at 298.15K	-43.418495
Nuclear repulsion energy	114.618999

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	3025	60.18
2	A'	3088	2957	49.02
3	A'	3082	2951	5.65
4	A'	3063	2933	16.14
5	A'	3059	2929	55.40
6	A'	2288	2191	16.09
7	A'	1517	1453	20.71
8	A'	1506	1442	2.00
9	A'	1500	1436	1.58
10	A'	1484	1421	6.08
11	A'	1425	1365	10.50
12	A'	1400	1341	1.15
13	A'	1354	1296	1.81
14	A'	1286	1231	1.96
15	A'	1134	1086	9.20
16	A'	1099	1053	0.56
17	A'	1054	1009	0.76
18	A'	948	908	0.45
19	A'	916	877	6.46
20	A'	532	509	3.13
21	A'	375	359	0.84
22	A'	271	260	0.67
23	A'	122	116	5.07
24	A"	3163	3029	148.57
25	A"	3154	3020	1.33
26	A"	3133	3000	3.73
27	A"	3104	2972	7.31
28	A"	1506	1442	12.88
29	A"	1321	1265	0.19
30	A"	1302	1246	0.23
31	A"	1232	1180	0.03
32	A"	1125	1077	0.41
33	A"	931	891	1.57
34	A"	792	758	0.16
35	A"	734	703	10.86
36	A"	380	364	0.06
37	A"	230	220	0.04
38	A"	106	101	0.43
39	A"	81	78	3.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.417	0.000
C2	1.441	0.978	0.000
C3	1.458	2.524	0.000
C4	-0.006	-1.138	0.000
N5	-2.485	-2.138	0.000
C6	-1.379	-1.703	0.000
H7	2.488	2.914	0.000
H8	-0.545	0.785	0.885
H9	-0.545	0.785	-0.885
H10	1.983	0.600	0.886
H11	1.983	0.600	-0.886
H12	0.945	2.924	-0.890
H13	0.945	2.924	0.890
H14	0.528	-1.518	-0.887
H15	0.528	-1.518	0.887

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5467	2.5626	1.5545	3.5640	2.5283	3.5253	1.1028	1.1028	2.1797	2.1797	2.8237	2.8237	2.1923	2.1923
C2	1.5467		1.5460	2.5634	5.0126	3.8909	2.2009	2.1833	2.1833	1.1048	1.1048	2.1970	2.1970	2.8018	2.8018
C3	2.5626	1.5460		3.9436	6.1059	5.0903	1.1016	2.7965	2.7965	2.1817	2.1817	1.1029	1.1029	4.2411	4.2411
C4	1.5545	2.5634	3.9436		2.6735	1.4847	4.7579	2.1844	2.1844	2.7861	2.7861	4.2657	4.2657	1.1023	1.1023
N5	3.5640	5.0126	6.1059	2.6735		1.1888	7.0892	3.6180	3.6180	5.3151	5.3151	6.1793	6.1793	3.2011	3.2011
C6	2.5283	3.8909	5.0903	1.4847	1.1888		6.0222	2.7687	2.7687	4.1704	4.1704	5.2535	5.2535	2.1107	2.1107
H7	3.5253	2.2009	1.1016	4.7579	7.0892	6.0222		3.8103	3.8103	2.5281	2.5281	1.7820	1.7820	4.9265	4.9265
H8	1.1028	2.1833	2.7965	2.1844	3.6180	2.7687	3.8103		1.7698	2.5353	3.0923	3.1541	2.6071	3.0971	2.5403
H9	1.1028	2.1833	2.7965	2.1844	3.6180	2.7687	3.8103	1.7698		3.0923	2.5353	2.6071	3.1541	2.5403	3.0971
H10	2.1797	1.1048	2.1817	2.7861	5.3151	4.1704	2.5281	2.5353	3.0923		1.7712	3.1035	2.5451	3.1221	2.5702
H11	2.1797	1.1048	2.1817	2.7861	5.3151	4.1704	2.5281	3.0923	2.5353	1.7712		2.5451	3.1035	2.5702	3.1221
H12	2.8237	2.1970	1.1029	4.2657	6.1793	5.2535	1.7820	3.1541	2.6071	3.1035	2.5451		1.7809	4.4614	4.8024
H13	2.8237	2.1970	1.1029	4.2657	6.1793	5.2535	1.7820	2.6071	3.1541	2.5451	3.1035	1.7809		4.8024	4.4614
H14	2.1923	2.8018	4.2411	1.1023	3.2011	2.1107	4.9265	3.0971	2.5403	3.1221	2.5702	4.4614	4.8024		1.7736
H15	2.1923	2.8018	4.2411	1.1023	3.2011	2.1107	4.9265	2.5403	3.0971	2.5702	3.1221	4.8024	4.4614	1.7736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.904	C1	C2	H10	109.454
C1	C2	H11	109.454	C1	C4	C6	112.566
C1	C4	H14	110.046	C1	C4	H15	110.046
C2	C1	C4	111.497	C2	C1	H8	109.849
C2	C1	H9	109.849	C2	C3	H7	111.348
C2	C3	H12	110.964	C2	C3	H13	110.964
C3	C2	H10	109.658	C3	C2	H11	109.658
C4	C1	H8	109.401	C4	C1	H9	109.401
C4	C6	N5	179.139	C6	C4	H14	108.446
C6	C4	H15	108.446	H7	C3	H12	107.863
H7	C3	H13	107.863	H8	C1	H9	106.725
H10	C2	H11	106.567	H12	C3	H13	107.682
H14	C4	H15	107.120

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: B1B95/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	-0.341
2	C	-0.157
3	C	-0.371
4	C	-0.178
5	N	0.407
6	C	-0.590
7	H	0.166
8	H	0.138
9	H	0.138
10	H	0.108
11	H	0.108
12	H	0.128
13	H	0.128
14	H	0.158
15	H	0.158

	x	y	z	Total
	3.949	1.991	0.000	4.422
CHELPG
AIM
ESP

	x	y	z
x	9.297	1.845	0.000
y	1.845	8.564	0.000
z	0.000	0.000	6.306

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: B1B95/CEP-31G

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)