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	hartrees
Energy at 0K	-210.759041
Energy at 298.15K	-210.766281
HF Energy	-209.993492
Nuclear repulsion energy	153.373924

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3136	3045
2	A'	3067	2977
3	A'	3058	2968
4	A'	3051	2962
5	A'	2309	2241
6	A'	1552	1506
7	A'	1538	1493
8	A'	1520	1476
9	A'	1462	1419
10	A'	1427	1385
11	A'	1332	1293
12	A'	1141	1107
13	A'	1082	1050
14	A'	972	944
15	A'	895	869
16	A'	519	504
17	A'	349	339
18	A'	164	159
19	A"	3130	3038
20	A"	3111	3020
21	A"	3094	3003
22	A"	1543	1498
23	A"	1353	1313
24	A"	1289	1252
25	A"	1155	1121
26	A"	894	868
27	A"	755	733
28	A"	370	360
29	A"	244	237
30	A"	98	95

Atom	x (Å)	y (Å)	z (Å)
N1	-2.628	0.337	0.000
C2	-1.465	0.482	0.000
C3	0.000	0.637	0.000
C4	0.730	-0.716	0.000
C5	2.248	-0.531	0.000
H6	0.286	1.225	0.883
H7	0.286	1.225	-0.883
H8	0.418	-1.293	0.882
H9	0.418	-1.293	-0.882
H10	2.760	-1.501	0.000
H11	2.577	0.025	0.888
H12	2.577	0.025	-0.888

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1721	2.6454	3.5199	4.9527	3.1725	3.1725	3.5654	3.5654	5.6929	5.2900	5.2900
C2	1.1721		1.4733	2.5011	3.8485	2.0978	2.0978	2.7334	2.7334	4.6670	4.1639	4.1639
C3	2.6454	1.4733		1.5375	2.5329	1.0994	1.0994	2.1620	2.1620	3.4908	2.7938	2.7938
C4	3.5199	2.5011	1.5375		1.5287	2.1787	2.1787	1.0988	1.0988	2.1758	2.1794	2.1794
C5	4.9527	3.8485	2.5329	1.5287		2.7768	2.7768	2.1694	2.1694	1.0970	1.0985	1.0985
H6	3.1725	2.0978	1.0994	2.1787	2.7768		1.7667	2.5212	3.0777	3.7855	2.5862	3.1348
H7	3.1725	2.0978	1.0994	2.1787	2.7768	1.7667		3.0777	2.5212	3.7855	3.1348	2.5862
H8	3.5654	2.7334	2.1620	1.0988	2.1694	2.5212	3.0777		1.7636	2.5111	2.5296	3.0875
H9	3.5654	2.7334	2.1620	1.0988	2.1694	3.0777	2.5212	1.7636		2.5111	3.0875	2.5296
H10	5.6929	4.6670	3.4908	2.1758	1.0970	3.7855	3.7855	2.5111	2.5111		1.7752	1.7752
H11	5.2900	4.1639	2.7938	2.1794	1.0985	2.5862	3.1348	2.5296	3.0875	1.7752		1.7767
H12	5.2900	4.1639	2.7938	2.1794	1.0985	3.1348	2.5862	3.0875	2.5296	1.7752	1.7767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.942	C2	C3	C4	112.324
C2	C3	H6	108.379	C2	C3	H7	108.379
C3	C4	C5	111.392	C3	C4	H8	109.054
C3	C4	H9	109.054	C4	C3	H6	110.324
C4	C3	H7	110.324	C4	C5	H10	110.855
C4	C5	H11	111.044	C4	C5	H12	111.044
C5	C4	H8	110.238	C5	C4	H9	110.238
H6	C3	H7	106.933	H8	C4	H9	106.741
H10	C5	H11	107.913	H10	C5	H12	107.913
H11	C5	H12	107.934

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: CCSD(T)=FULL/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 CH3CH2CH2CN (Butanenitrile)

using model chemistry: CCSD(T)=FULL/6-31G*

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)