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	hartrees
Energy at 0K	-250.627173
Energy at 298.15K	-250.636658
Nuclear repulsion energy	209.621580

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3121	3003	38.92
2	A'	3052	2936	46.22
3	A'	3042	2926	13.11
4	A'	3040	2924	9.63
5	A'	3022	2907	23.81
6	A'	2315	2227	11.21
7	A'	1557	1498	9.43
8	A'	1543	1485	1.17
9	A'	1537	1478	1.36
10	A'	1521	1463	4.15
11	A'	1462	1406	4.00
12	A'	1416	1362	0.34
13	A'	1392	1339	3.59
14	A'	1325	1275	0.22
15	A'	1146	1103	6.74
16	A'	1074	1033	0.29
17	A'	1027	988	0.41
18	A'	949	913	0.08
19	A'	915	880	3.82
20	A'	541	520	2.13
21	A'	388	373	0.75
22	A'	282	271	0.71
23	A'	128	123	5.14
24	A"	3117	2998	77.78
25	A"	3102	2984	12.47
26	A"	3076	2959	0.37
27	A"	3052	2936	9.40
28	A"	1544	1486	8.87
29	A"	1354	1303	0.19
30	A"	1341	1290	0.41
31	A"	1274	1225	0.07
32	A"	1174	1130	0.06
33	A"	966	930	0.99
34	A"	823	792	0.13
35	A"	760	731	5.62
36	A"	381	366	0.02
37	A"	238	229	0.07
38	A"	112	108	0.39
39	A"	85	82	3.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.414	0.000
C2	1.439	0.960	0.000
C3	1.488	2.496	0.000
C4	-0.032	-1.135	0.000
N5	-2.486	-2.097	0.000
C6	-1.390	-1.681	0.000
H7	2.522	2.859	0.000
H8	-0.540	0.786	0.881
H9	-0.540	0.786	-0.881
H10	1.974	0.574	0.880
H11	1.974	0.574	-0.880
H12	0.989	2.907	-0.886
H13	0.989	2.907	0.886
H14	0.503	-1.517	-0.880
H15	0.503	-1.517	0.880

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5387	2.5590	1.5496	3.5337	2.5144	3.5123	1.0978	1.0978	2.1671	2.1671	2.8241	2.8241	2.1807	2.1807
C2	1.5387		1.5367	2.5597	4.9749	3.8700	2.1860	2.1726	2.1726	1.1000	1.1000	2.1857	2.1857	2.7899	2.7899
C3	2.5590	1.5367		3.9364	6.0738	5.0727	1.0956	2.7952	2.7952	2.1685	2.1685	1.0969	1.0969	4.2243	4.2243
C4	1.5496	2.5597	3.9364		2.6361	1.4639	4.7405	2.1733	2.1733	2.7785	2.7785	4.2619	4.2619	1.0984	1.0984
N5	3.5337	4.9749	6.0738	2.6361		1.1723	7.0457	3.5881	3.5881	5.2728	5.2728	6.1561	6.1561	3.1698	3.1698
C6	2.5144	3.8700	5.0727	1.4639	1.1723		5.9928	2.7538	2.7538	4.1446	4.1446	5.2433	5.2433	2.0944	2.0944
H7	3.5123	2.1860	1.0956	4.7405	7.0457	5.9928		3.8010	3.8010	2.5086	2.5086	1.7715	1.7715	4.8983	4.8983
H8	1.0978	2.1726	2.7952	2.1733	3.5881	2.7538	3.8010		1.7616	2.5223	3.0763	3.1553	2.6144	3.0804	2.5273
H9	1.0978	2.1726	2.7952	2.1733	3.5881	2.7538	3.8010	1.7616		3.0763	2.5223	2.6144	3.1553	2.5273	3.0804
H10	2.1671	1.1000	2.1685	2.7785	5.2728	4.1446	2.5086	2.5223	3.0763		1.7606	3.0870	2.5319	3.1040	2.5563
H11	2.1671	1.1000	2.1685	2.7785	5.2728	4.1446	2.5086	3.0763	2.5223	1.7606		2.5319	3.0870	2.5563	3.1040
H12	2.8241	2.1857	1.0969	4.2619	6.1561	5.2433	1.7715	3.1553	2.6144	3.0870	2.5319		1.7716	4.4499	4.7876
H13	2.8241	2.1857	1.0969	4.2619	6.1561	5.2433	1.7715	2.6144	3.1553	2.5319	3.0870	1.7716		4.7876	4.4499
H14	2.1807	2.7899	4.2243	1.0984	3.1698	2.0944	4.8983	3.0804	2.5273	3.1040	2.5563	4.4499	4.7876		1.7607
H15	2.1807	2.7899	4.2243	1.0984	3.1698	2.0944	4.8983	2.5273	3.0804	2.5563	3.1040	4.7876	4.4499	1.7607

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.630	C1	C2	H10	109.298
C1	C2	H11	109.298	C1	C4	C6	113.070
C1	C4	H14	109.699	C1	C4	H15	109.699
C2	C1	C4	111.956	C2	C1	H8	109.852
C2	C1	H9	109.852	C2	C3	H7	111.187
C2	C3	H12	111.085	C2	C3	H13	111.085
C3	C2	H10	109.551	C3	C2	H11	109.551
C4	C1	H8	109.164	C4	C1	H9	109.164
C4	C6	N5	178.894	C6	C4	H14	108.808
C6	C4	H15	108.808	H7	C3	H12	107.803
H7	C3	H13	107.803	H8	C1	H9	106.707
H10	C2	H11	106.316	H12	C3	H13	107.716
H14	C4	H15	106.543

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: B3LYP/6-31G

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	-0.234
2	C	-0.239
3	C	-0.407
4	C	-0.304
5	N	-0.273
6	C	0.114
7	H	0.138
8	H	0.149
9	H	0.149
10	H	0.130
11	H	0.130
12	H	0.138
13	H	0.138
14	H	0.185
15	H	0.185

	x	y	z	Total
	3.767	1.869	0.000	4.205
CHELPG
AIM
ESP

	x	y	z
x	9.444	1.796	0.000
y	1.796	8.359	0.000
z	0.000	0.000	6.566

<r²>	261.421
(<r²>)^1/2	16.169

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: B3LYP/6-31G

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)