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	hartrees
Energy at 0K	-43.575093
Energy at 298.15K	-43.584433
Nuclear repulsion energy	115.059947

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3085	2990	52.52
2	A'	3036	2943	38.37
3	A'	3026	2933	13.96
4	A'	3013	2921	29.59
5	A'	3000	2908	31.27
6	A'	2301	2230	11.16
7	A'	1520	1473	7.81
8	A'	1506	1460	1.06
9	A'	1496	1450	1.28
10	A'	1481	1436	3.10
11	A'	1422	1378	2.16
12	A'	1400	1357	0.55
13	A'	1351	1310	2.67
14	A'	1273	1234	2.42
15	A'	1116	1082	3.69
16	A'	1049	1017	0.14
17	A'	1002	972	0.67
18	A'	920	892	0.31
19	A'	887	860	3.70
20	A'	528	511	1.70
21	A'	375	364	0.63
22	A'	274	266	0.69
23	A'	124	120	5.61
24	A"	3087	2993	102.99
25	A"	3079	2985	12.69
26	A"	3061	2967	1.95
27	A"	3028	2935	10.61
28	A"	1511	1464	7.89
29	A"	1331	1290	0.12
30	A"	1310	1270	0.69
31	A"	1235	1197	0.00
32	A"	1134	1099	0.06
33	A"	928	899	0.37
34	A"	784	760	0.04
35	A"	725	703	3.69
36	A"	370	359	0.04
37	A"	236	229	0.09
38	A"	109	106	0.09
39	A"	82	80	4.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.353	0.000
C2	1.510	0.675	0.000
C3	1.792	2.193	0.000
C4	-0.266	-1.177	0.000
N5	-2.853	-1.733	0.000
C6	-1.712	-1.500	0.000
H7	2.870	2.395	0.000
H8	-0.480	0.801	0.881
H9	-0.480	0.801	-0.881
H10	1.982	0.214	0.881
H11	1.982	0.214	-0.881
H12	1.361	2.678	-0.887
H13	1.361	2.678	0.887
H14	0.186	-1.648	-0.883
H15	0.186	-1.648	0.883

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5439	2.5678	1.5534	3.5340	2.5227	3.5223	1.0985	1.0985	2.1738	2.1738	2.8355	2.8355	2.1953	2.1953
C2	1.5439		1.5436	2.5663	4.9830	3.8871	2.1927	2.1799	2.1799	1.1008	1.1008	2.1950	2.1950	2.8157	2.8157
C3	2.5678	1.5436		3.9486	6.0810	5.0900	1.0975	2.8062	2.8062	2.1742	2.1742	1.0984	1.0984	4.2553	4.2553
C4	1.5534	2.5663	3.9486		2.6452	1.4808	4.7536	2.1755	2.1755	2.7874	2.7874	4.2768	4.2768	1.0984	1.0984
N5	3.5340	4.9830	6.0810	2.6452		1.1645	7.0561	3.5810	3.5810	5.2863	5.2863	6.1636	6.1636	3.1656	3.1656
C6	2.5227	3.8871	5.0900	1.4808	1.1645		6.0136	2.7542	2.7542	4.1666	4.1666	5.2609	5.2609	2.0984	2.0984
H7	3.5223	2.1927	1.0975	4.7536	7.0561	6.0136		3.8134	3.8134	2.5138	2.5138	1.7732	1.7732	4.9323	4.9323
H8	1.0985	2.1799	2.8062	2.1755	3.5810	2.7542	3.8134		1.7623	2.5311	3.0842	3.1681	2.6290	3.0905	2.5374
H9	1.0985	2.1799	2.8062	2.1755	3.5810	2.7542	3.8134	1.7623		3.0842	2.5311	2.6290	3.1681	2.5374	3.0905
H10	2.1738	1.1008	2.1742	2.7874	5.2863	4.1666	2.5138	2.5311	3.0842		1.7623	3.0948	2.5402	3.1316	2.5873
H11	2.1738	1.1008	2.1742	2.7874	5.2863	4.1666	2.5138	3.0842	2.5311	1.7623		2.5402	3.0948	2.5873	3.1316
H12	2.8355	2.1950	1.0984	4.2768	6.1636	5.2609	1.7732	3.1681	2.6290	3.0948	2.5402		1.7733	4.4820	4.8187
H13	2.8355	2.1950	1.0984	4.2768	6.1636	5.2609	1.7732	2.6290	3.1681	2.5402	3.0948	1.7733		4.8187	4.4820
H14	2.1953	2.8157	4.2553	1.0984	3.1656	2.0984	4.9323	3.0905	2.5374	3.1316	2.5873	4.4820	4.8187		1.7663
H15	2.1953	2.8157	4.2553	1.0984	3.1656	2.0984	4.9323	2.5374	3.0905	2.5873	3.1316	4.8187	4.4820	1.7663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.538	C1	C2	H10	109.417
C1	C2	H11	109.417	C1	C4	C6	112.471
C1	C4	H14	110.586	C1	C4	H15	110.586
C2	C1	C4	111.905	C2	C1	H8	110.027
C2	C1	H9	110.027	C2	C3	H7	111.117
C2	C3	H12	111.242	C2	C3	H13	111.242
C3	C2	H10	109.464	C3	C2	H11	109.464
C4	C1	H8	109.035	C4	C1	H9	109.035
C4	C6	N5	178.943	C6	C4	H14	107.978
C6	C4	H15	107.978	H7	C3	H12	107.706
H7	C3	H13	107.706	H8	C1	H9	106.663
H10	C2	H11	106.350	H12	C3	H13	107.653
H14	C4	H15	107.037

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: B3LYP/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	-0.338
2	C	-0.229
3	C	-0.525
4	C	-0.278
5	N	0.023
6	C	-0.183
7	H	0.176
8	H	0.170
9	H	0.170
10	H	0.150
11	H	0.150
12	H	0.162
13	H	0.162
14	H	0.197
15	H	0.197

	x	y	z	Total
	4.100	1.271	0.000	4.293
CHELPG
AIM
ESP

	x	y	z
x	10.974	1.639	0.000
y	1.639	9.086	0.000
z	0.000	0.000	7.455

<r²>	205.996
(<r²>)^1/2	14.353

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: B3LYP/CEP-121G*

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)