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	hartrees
Energy at 0K	-210.884545
Energy at 298.15K	-210.891743
HF Energy	-210.062334
Nuclear repulsion energy	153.795694

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3127	3012
2	A'	3068	2955
3	A'	3059	2947
4	A'	3041	2929
5	A'	2292	2207
6	A'	1520	1464
7	A'	1505	1450
8	A'	1489	1435
9	A'	1437	1384
10	A'	1415	1363
11	A'	1317	1269
12	A'	1127	1086
13	A'	1063	1024
14	A'	956	921
15	A'	884	851
16	A'	515	496
17	A'	342	329
18	A'	159	153
19	A"	3126	3011
20	A"	3110	2995
21	A"	3093	2980
22	A"	1513	1457
23	A"	1336	1287
24	A"	1272	1225
25	A"	1139	1097
26	A"	885	853
27	A"	749	722
28	A"	357	344
29	A"	233	224
30	A"	91	88

Atom	x (Å)	y (Å)	z (Å)
N1	-2.616	0.333	0.000
C2	-1.463	0.489	0.000
C3	0.000	0.640	0.000
C4	0.725	-0.716	0.000
C5	2.244	-0.536	0.000
H6	0.284	1.222	0.883
H7	0.284	1.222	-0.883
H8	0.411	-1.285	0.880
H9	0.411	-1.285	-0.880
H10	2.750	-1.504	0.000
H11	2.570	0.017	0.886
H12	2.570	0.017	-0.886

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1639	2.6343	3.5020	4.9370	3.1591	3.1591	3.5438	3.5438	5.6722	5.2715	5.2715
C2	1.1639		1.4707	2.4974	3.8454	2.0899	2.0899	2.7262	2.7262	4.6604	4.1564	4.1564
C3	2.6343	1.4707		1.5374	2.5330	1.0945	1.0945	2.1562	2.1562	3.4872	2.7894	2.7894
C4	3.5020	2.4974	1.5374		1.5294	2.1741	2.1741	1.0942	1.0942	2.1732	2.1747	2.1747
C5	4.9370	3.8454	2.5330	1.5294		2.7763	2.7763	2.1666	2.1666	1.0929	1.0946	1.0946
H6	3.1591	2.0899	1.0945	2.1741	2.7763		1.7654	2.5097	3.0670	3.7803	2.5844	3.1318
H7	3.1591	2.0899	1.0945	2.1741	2.7763	1.7654		3.0670	2.5097	3.7803	3.1318	2.5844
H8	3.5438	2.7262	2.1562	1.0942	2.1666	2.5097	3.0670		1.7607	2.5087	2.5216	3.0789
H9	3.5438	2.7262	2.1562	1.0942	2.1666	3.0670	2.5097	1.7607		2.5087	3.0789	2.5216
H10	5.6722	4.6604	3.4872	2.1732	1.0929	3.7803	3.7803	2.5087	2.5087		1.7699	1.7699
H11	5.2715	4.1564	2.7894	2.1747	1.0946	2.5844	3.1318	2.5216	3.0789	1.7699		1.7727
H12	5.2715	4.1564	2.7894	2.1747	1.0946	3.1318	2.5844	3.0789	2.5216	1.7699	1.7727

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.231	C2	C3	C4	112.221
C2	C3	H6	108.223	C2	C3	H7	108.223
C3	C4	C5	111.370	C3	C4	H8	108.873
C3	C4	H9	108.873	C4	C3	H6	110.259
C4	C3	H7	110.259	C4	C5	H10	110.845
C4	C5	H11	110.856	C4	C5	H12	110.856
C5	C4	H8	110.241	C5	C4	H9	110.241
H6	C3	H7	107.508	H8	C4	H9	107.129
H10	C5	H11	108.015	H10	C5	H12	108.015
H11	C5	H12	108.137

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: QCISD(T)/TZVP

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 CH3CH2CH2CN (Butanenitrile)

using model chemistry: QCISD(T)/TZVP

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)