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	hartrees
Energy at 0K	-249.881310
Energy at 298.15K	-249.890821
HF Energy	-249.029584
Nuclear repulsion energy	210.470794

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	2989	29.29
2	A'	3090	2925	23.72
3	A'	3081	2916	12.09
4	A'	3075	2911	16.01
5	A'	3063	2899	17.85
6	A'	2382	2255	1.37
7	A'	1565	1482	7.08
8	A'	1552	1469	0.62
9	A'	1547	1464	1.49
10	A'	1532	1450	2.88
11	A'	1473	1394	2.87
12	A'	1461	1383	1.25
13	A'	1404	1329	1.58
14	A'	1314	1244	0.63
15	A'	1162	1100	3.66
16	A'	1108	1048	0.14
17	A'	1064	1007	0.58
18	A'	962	911	0.45
19	A'	932	882	3.48
20	A'	537	509	0.73
21	A'	394	373	0.73
22	A'	283	268	1.23
23	A'	126	120	5.84
24	A"	3154	2985	50.48
25	A"	3141	2973	13.85
26	A"	3122	2955	4.31
27	A"	3099	2933	6.91
28	A"	1553	1470	7.58
29	A"	1368	1295	0.15
30	A"	1352	1280	0.63
31	A"	1282	1214	0.02
32	A"	1175	1112	0.01
33	A"	964	912	0.64
34	A"	817	774	0.03
35	A"	749	709	3.85
36	A"	374	354	0.65
37	A"	252	239	0.11
38	A"	117	110	0.13
39	A"	90	85	3.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.405	0.000
C2	1.421	0.975	0.000
C3	1.439	2.505	0.000
C4	-0.003	-1.133	0.000
N5	-2.451	-2.110	0.000
C6	-1.365	-1.691	0.000
H7	2.465	2.890	0.000
H8	-0.547	0.767	0.880
H9	-0.547	0.767	-0.880
H10	1.962	0.599	0.880
H11	1.962	0.599	-0.880
H12	0.930	2.903	-0.886
H13	0.930	2.903	0.886
H14	0.528	-1.515	-0.882
H15	0.528	-1.515	0.882

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5305	2.5452	1.5380	3.5122	2.5015	3.5001	1.0982	1.0982	2.1595	2.1595	2.8087	2.8087	2.1780	2.1780
C2	1.5305		1.5300	2.5434	4.9505	3.8558	2.1815	2.1661	2.1661	1.0997	1.0997	2.1782	2.1782	2.7882	2.7882
C3	2.5452	1.5300		3.9128	6.0357	5.0464	1.0962	2.7820	2.7820	2.1633	2.1633	1.0970	1.0970	4.2150	4.2150
C4	1.5380	2.5434	3.9128		2.6357	1.4720	4.7196	2.1637	2.1637	2.7636	2.7636	4.2359	4.2359	1.0978	1.0978
N5	3.5122	4.9505	6.0357	2.6357		1.1638	7.0122	3.5608	3.5608	5.2529	5.2529	6.1114	6.1114	3.1628	3.1628
C6	2.5015	3.8558	5.0464	1.4720	1.1638		5.9713	2.7361	2.7361	4.1343	4.1343	5.2112	5.2112	2.0956	2.0956
H7	3.5001	2.1815	1.0962	4.7196	7.0122	5.9713		3.7891	3.7891	2.5051	2.5051	1.7728	1.7728	4.8925	4.8925
H8	1.0982	2.1661	2.7820	2.1637	3.5608	2.7361	3.7891		1.7610	2.5155	3.0704	3.1409	2.5969	3.0774	2.5230
H9	1.0982	2.1661	2.7820	2.1637	3.5608	2.7361	3.7891	1.7610		3.0704	2.5155	2.5969	3.1409	2.5230	3.0774
H10	2.1595	1.0997	2.1633	2.7636	5.2529	4.1343	2.5051	2.5155	3.0704		1.7603	3.0813	2.5246	3.1036	2.5551
H11	2.1595	1.0997	2.1633	2.7636	5.2529	4.1343	2.5051	3.0704	2.5155	1.7603		2.5246	3.0813	2.5551	3.1036
H12	2.8087	2.1782	1.0970	4.2359	6.1114	5.2112	1.7728	3.1409	2.5969	3.0813	2.5246		1.7727	4.4364	4.7757
H13	2.8087	2.1782	1.0970	4.2359	6.1114	5.2112	1.7728	2.5969	3.1409	2.5246	3.0813	1.7727		4.7757	4.4364
H14	2.1780	2.7882	4.2150	1.0978	3.1628	2.0956	4.8925	3.0774	2.5230	3.1036	2.5551	4.4364	4.7757		1.7631
H15	2.1780	2.7882	4.2150	1.0978	3.1628	2.0956	4.8925	2.5230	3.0774	2.5551	3.1036	4.7757	4.4364	1.7631

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.529	C1	C2	H10	109.280
C1	C2	H11	109.280	C1	C4	C6	112.399
C1	C4	H14	110.325	C1	C4	H15	110.325
C2	C1	C4	111.963	C2	C1	H8	109.881
C2	C1	H9	109.881	C2	C3	H7	111.265
C2	C3	H12	110.949	C2	C3	H13	110.949
C3	C2	H10	109.615	C3	C2	H11	109.615
C4	C1	H8	109.184	C4	C1	H9	109.184
C4	C6	N5	178.851	C6	C4	H14	108.384
C6	C4	H15	108.384	H7	C3	H12	107.864
H7	C3	H13	107.864	H8	C1	H9	106.597
H10	C2	H11	106.331	H12	C3	H13	107.800
H14	C4	H15	106.836

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: CCD/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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All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: CCD/6-31G*

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)