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	hartrees
Energy at 0K	-249.238375
Energy at 298.15K	-249.248022
Nuclear repulsion energy	210.338305

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3130	3003	26.27
2	A'	3074	2949	26.22
3	A'	3059	2935	0.25
4	A'	3053	2929	18.72
5	A'	3046	2922	13.67
6	A'	2352	2257	6.02
7	A'	1564	1500	10.54
8	A'	1548	1485	6.53
9	A'	1539	1476	0.47
10	A'	1521	1460	6.08
11	A'	1457	1398	8.49
12	A'	1401	1344	0.31
13	A'	1384	1328	3.94
14	A'	1320	1267	2.89
15	A'	1144	1097	10.81
16	A'	1057	1014	0.24
17	A'	1018	977	0.38
18	A'	955	916	0.20
19	A'	912	875	4.52
20	A'	591	567	2.36
21	A'	389	373	0.79
22	A'	302	290	0.82
23	A'	134	129	4.04
24	A"	3134	3007	53.58
25	A"	3122	2995	0.83
26	A"	3097	2972	0.11
27	A"	3079	2954	3.82
28	A"	1560	1497	11.41
29	A"	1369	1314	0.11
30	A"	1360	1304	0.52
31	A"	1285	1233	0.16
32	A"	1178	1130	0.17
33	A"	970	931	1.70
34	A"	819	786	0.17
35	A"	751	721	8.67
36	A"	463	444	0.07
37	A"	244	234	0.08
38	A"	116	112	0.52
39	A"	90	86	3.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.413	0.000
C2	1.448	0.934	0.000
C3	1.497	2.472	0.000
C4	-0.037	-1.137	0.000
N5	-2.492	-2.053	0.000
C6	-1.398	-1.654	0.000
H7	2.533	2.830	0.000
H8	-0.529	0.785	0.886
H9	-0.529	0.785	-0.886
H10	1.972	0.547	0.885
H11	1.972	0.547	-0.885
H12	0.995	2.873	-0.888
H13	0.995	2.873	0.888
H14	0.490	-1.517	-0.886
H15	0.490	-1.517	0.886

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5386	2.5459	1.5497	3.5062	2.4949	3.5015	1.0972	1.0972	2.1661	2.1661	2.7990	2.7990	2.1790	2.1790
C2	1.5386		1.5386	2.5478	4.9445	3.8462	2.1850	2.1716	2.1716	1.0992	1.0992	2.1808	2.1808	2.7767	2.7767
C3	2.5459	1.5386		3.9210	6.0327	5.0400	1.0960	2.7817	2.7817	2.1708	2.1708	1.0968	1.0968	4.2083	4.2083
C4	1.5497	2.5478	3.9210		2.6210	1.4559	4.7266	2.1724	2.1724	2.7671	2.7671	4.2349	4.2349	1.0988	1.0988
N5	3.5062	4.9445	6.0327	2.6210		1.1651	7.0075	3.5629	3.5629	5.2423	5.2423	6.1012	6.1012	3.1568	3.1568
C6	2.4949	3.8462	5.0400	1.4559	1.1651		5.9631	2.7361	2.7361	4.1216	4.1216	5.1972	5.1972	2.0897	2.0897
H7	3.5015	2.1850	1.0960	4.7266	7.0075	5.9631		3.7877	3.7877	2.5119	2.5119	1.7767	1.7767	4.8846	4.8846
H8	1.0972	2.1716	2.7817	2.1724	3.5629	2.7361	3.7877		1.7722	2.5130	3.0744	3.1360	2.5857	3.0785	2.5172
H9	1.0972	2.1716	2.7817	2.1724	3.5629	2.7361	3.7877	1.7722		3.0744	2.5130	2.5857	3.1360	2.5172	3.0785
H10	2.1661	1.0992	2.1708	2.7671	5.2423	4.1216	2.5119	2.5130	3.0744		1.7702	3.0841	2.5232	3.0980	2.5416
H11	2.1661	1.0992	2.1708	2.7671	5.2423	4.1216	2.5119	3.0744	2.5130	1.7702		2.5232	3.0841	2.5416	3.0980
H12	2.7990	2.1808	1.0968	4.2349	6.1012	5.1972	1.7767	3.1360	2.5857	3.0841	2.5232		1.7769	4.4193	4.7624
H13	2.7990	2.1808	1.0968	4.2349	6.1012	5.1972	1.7767	2.5857	3.1360	2.5232	3.0841	1.7769		4.7624	4.4193
H14	2.1790	2.7767	4.2083	1.0988	3.1568	2.0897	4.8846	3.0785	2.5172	3.0980	2.5416	4.4193	4.7624		1.7724
H15	2.1790	2.7767	4.2083	1.0988	3.1568	2.0897	4.8846	2.5172	3.0785	2.5416	3.0980	4.7624	4.4193	1.7724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.652	C1	C2	H10	109.268
C1	C2	H11	109.268	C1	C4	C6	112.174
C1	C4	H14	109.546	C1	C4	H15	109.546
C2	C1	C4	111.173	C2	C1	H8	109.816
C2	C1	H9	109.816	C2	C3	H7	110.945
C2	C3	H12	110.567	C2	C3	H13	110.567
C3	C2	H10	109.643	C3	C2	H11	109.643
C4	C1	H8	109.121	C4	C1	H9	109.121
C4	C6	N5	179.252	C6	C4	H14	108.968
C6	C4	H15	108.968	H7	C3	H12	108.237
H7	C3	H13	108.237	H8	C1	H9	107.721
H10	C2	H11	107.262	H12	C3	H13	108.193
H14	C4	H15	107.525

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: B3PW91/3-21G*

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	-0.397
2	C	-0.434
3	C	-0.617
4	C	-0.500
5	N	-0.500
6	C	0.363
7	H	0.216
8	H	0.234
9	H	0.234
10	H	0.215
11	H	0.215
12	H	0.214
13	H	0.214
14	H	0.271
15	H	0.271

	x	y	z	Total
	3.579	1.749	0.000	3.983
CHELPG
AIM
ESP

<r²>	258.357
(<r²>)^1/2	16.073

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: B3PW91/3-21G*

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)