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	hartrees
Energy at 0K	-250.440518
Energy at 298.15K	-250.449835
Nuclear repulsion energy	210.410172

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3040	3019	28.37
2	A'	2975	2954	38.80
3	A'	2965	2945	19.44
4	A'	2961	2941	1.10
5	A'	2946	2926	17.49
6	A'	2270	2254	13.19
7	A'	1460	1449	9.39
8	A'	1446	1436	1.02
9	A'	1435	1426	0.73
10	A'	1414	1405	3.52
11	A'	1361	1352	3.22
12	A'	1343	1334	0.15
13	A'	1305	1296	2.73
14	A'	1232	1223	0.93
15	A'	1091	1083	3.78
16	A'	1044	1037	0.15
17	A'	1001	994	1.34
18	A'	922	915	0.02
19	A'	882	876	2.28
20	A'	528	525	0.94
21	A'	373	370	0.74
22	A'	269	267	0.78
23	A'	121	120	5.32
24	A"	3032	3011	50.53
25	A"	3017	2996	12.41
26	A"	2993	2972	0.73
27	A"	2972	2951	6.59
28	A"	1448	1438	8.05
29	A"	1288	1279	0.09
30	A"	1269	1260	0.54
31	A"	1199	1190	0.06
32	A"	1096	1089	0.04
33	A"	901	895	0.69
34	A"	766	761	0.08
35	A"	713	708	5.08
36	A"	376	373	0.13
37	A"	234	233	0.09
38	A"	113	112	0.56
39	A"	83	82	3.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.410	0.000
C2	1.426	0.964	0.000
C3	1.464	2.493	0.000
C4	-0.024	-1.131	0.000
N5	-2.460	-2.098	0.000
C6	-1.375	-1.680	0.000
H7	2.497	2.867	0.000
H8	-0.547	0.778	0.882
H9	-0.547	0.778	-0.882
H10	1.966	0.580	0.881
H11	1.966	0.580	-0.881
H12	0.960	2.902	-0.887
H13	0.960	2.902	0.887
H14	0.509	-1.520	-0.883
H15	0.509	-1.520	0.883

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5300	2.5461	1.5405	3.5129	2.5009	3.5033	1.1009	1.1009	2.1612	2.1612	2.8145	2.8145	2.1818	2.1818
C2	1.5300		1.5287	2.5476	4.9477	3.8514	2.1834	2.1691	2.1691	1.1028	1.1028	2.1819	2.1819	2.7912	2.7912
C3	2.5461	1.5287		3.9168	6.0393	5.0463	1.0984	2.7862	2.7862	2.1651	2.1651	1.0998	1.0998	4.2178	4.2178
C4	1.5405	2.5476	3.9168		2.6217	1.4582	4.7259	2.1663	2.1663	2.7677	2.7677	4.2449	4.2449	1.1020	1.1020
N5	3.5129	4.9477	6.0393	2.6217		1.1636	7.0159	3.5645	3.5645	5.2477	5.2477	6.1225	6.1225	3.1511	3.1511
C6	2.5009	3.8514	5.0463	1.4582	1.1636		5.9716	2.7386	2.7386	4.1280	4.1280	5.2182	5.2182	2.0862	2.0862
H7	3.5033	2.1834	1.0984	4.7259	7.0159	5.9716		3.7958	3.7958	2.5081	2.5081	1.7752	1.7752	4.8964	4.8964
H8	1.1009	2.1691	2.7862	2.1663	3.5645	2.7386	3.7958		1.7631	2.5210	3.0761	3.1485	2.6047	3.0831	2.5282
H9	1.1009	2.1691	2.7862	2.1663	3.5645	2.7386	3.7958	1.7631		3.0761	2.5210	2.6047	3.1485	2.5282	3.0831
H10	2.1612	1.1028	2.1651	2.7677	5.2477	4.1280	2.5081	2.5210	3.0761		1.7624	3.0879	2.5314	3.1054	2.5555
H11	2.1612	1.1028	2.1651	2.7677	5.2477	4.1280	2.5081	3.0761	2.5210	1.7624		2.5314	3.0879	2.5555	3.1054
H12	2.8145	2.1819	1.0998	4.2449	6.1225	5.2182	1.7752	3.1485	2.6047	3.0879	2.5314		1.7743	4.4448	4.7844
H13	2.8145	2.1819	1.0998	4.2449	6.1225	5.2182	1.7752	2.6047	3.1485	2.5314	3.0879	1.7743		4.7844	4.4448
H14	2.1818	2.7912	4.2178	1.1020	3.1511	2.0862	4.8964	3.0831	2.5282	3.1054	2.5555	4.4448	4.7844		1.7663
H15	2.1818	2.7912	4.2178	1.1020	3.1511	2.0862	4.8964	2.5282	3.0831	2.5555	3.1054	4.7844	4.4448	1.7663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.689	C1	C2	H10	109.268
C1	C2	H11	109.268	C1	C4	C6	112.991
C1	C4	H14	110.209	C1	C4	H15	110.209
C2	C1	C4	112.134	C2	C1	H8	109.997
C2	C1	H9	109.997	C2	C3	H7	111.366
C2	C3	H12	111.163	C2	C3	H13	111.163
C3	C2	H10	109.662	C3	C2	H11	109.662
C4	C1	H8	109.067	C4	C1	H9	109.067
C4	C6	N5	178.945	C6	C4	H14	108.337
C6	C4	H15	108.337	H7	C3	H12	107.713
H7	C3	H13	107.713	H8	C1	H9	106.407
H10	C2	H11	106.075	H12	C3	H13	107.543
H14	C4	H15	106.525

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: PBEPBE/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	-0.134
2	C	-0.153
3	C	-0.292
4	C	-0.134
5	N	-0.057
6	C	-0.116
7	H	0.101
8	H	0.097
9	H	0.097
10	H	0.083
11	H	0.083
12	H	0.095
13	H	0.095
14	H	0.117
15	H	0.117

	x	y	z	Total
	3.782	1.935	0.000	4.248
CHELPG
AIM
ESP

	x	y	z
x	10.983	2.055	0.000
y	2.055	10.498	0.000
z	0.000	0.000	7.808

<r²>	259.397
(<r²>)^1/2	16.106

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)