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	hartrees
Energy at 0K	-210.761178
Energy at 298.15K	-210.768416
HF Energy	-209.991988
Nuclear repulsion energy	153.258902

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3147	3026
2	A'	3072	2954
3	A'	3060	2942
4	A'	3058	2940
5	A'	2210	2125
6	A'	1553	1494
7	A'	1540	1481
8	A'	1521	1463
9	A'	1462	1406
10	A'	1425	1371
11	A'	1331	1280
12	A'	1141	1097
13	A'	1083	1041
14	A'	971	934
15	A'	895	861
16	A'	517	497
17	A'	349	336
18	A'	163	157
19	A"	3140	3019
20	A"	3118	2999
21	A"	3100	2981
22	A"	1546	1486
23	A"	1354	1302
24	A"	1290	1241
25	A"	1155	1111
26	A"	895	860
27	A"	756	727
28	A"	369	355
29	A"	245	236
30	A"	98	94

Atom	x (Å)	y (Å)	z (Å)
N1	-2.634	0.335	0.000
C2	-1.463	0.480	0.000
C3	0.000	0.636	0.000
C4	0.732	-0.716	0.000
C5	2.249	-0.529	0.000
H6	0.287	1.225	0.883
H7	0.287	1.225	-0.883
H8	0.420	-1.292	0.881
H9	0.420	-1.292	-0.881
H10	2.761	-1.498	0.000
H11	2.577	0.027	0.888
H12	2.577	0.027	-0.888

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1798	2.6508	3.5255	4.9580	3.1788	3.1788	3.5703	3.5703	5.6979	5.2951	5.2951
C2	1.1798		1.4711	2.4994	3.8462	2.0971	2.0971	2.7319	2.7319	4.6647	4.1615	4.1615
C3	2.6508	1.4711		1.5372	2.5325	1.0995	1.0995	2.1615	2.1615	3.4902	2.7934	2.7934
C4	3.5255	2.4994	1.5372		1.5282	2.1778	2.1778	1.0985	1.0985	2.1753	2.1786	2.1786
C5	4.9580	3.8462	2.5325	1.5282		2.7752	2.7752	2.1688	2.1688	1.0966	1.0981	1.0981
H6	3.1788	2.0971	1.0995	2.1778	2.7752		1.7662	2.5205	3.0768	3.7836	2.5843	3.1330
H7	3.1788	2.0971	1.0995	2.1778	2.7752	1.7662		3.0768	2.5205	3.7836	3.1330	2.5843
H8	3.5703	2.7319	2.1615	1.0985	2.1688	2.5205	3.0768		1.7630	2.5105	2.5290	3.0865
H9	3.5703	2.7319	2.1615	1.0985	2.1688	3.0768	2.5205	1.7630		2.5105	3.0865	2.5290
H10	5.6979	4.6647	3.4902	2.1753	1.0966	3.7836	3.7836	2.5105	2.5105		1.7744	1.7744
H11	5.2951	4.1615	2.7934	2.1786	1.0981	2.5843	3.1330	2.5290	3.0865	1.7744		1.7760
H12	5.2951	4.1615	2.7934	2.1786	1.0981	3.1330	2.5843	3.0865	2.5290	1.7744	1.7760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.991	C2	C3	C4	112.346
C2	C3	H6	108.463	C2	C3	H7	108.463
C3	C4	C5	111.412	C3	C4	H8	109.048
C3	C4	H9	109.048	C4	C3	H6	110.262
C4	C3	H7	110.262	C4	C5	H10	110.868
C4	C5	H11	111.046	C4	C5	H12	111.046
C5	C4	H8	110.241	C5	C4	H9	110.241
H6	C3	H7	106.866	H8	C4	H9	106.725
H10	C5	H11	107.904	H10	C5	H12	107.904
H11	C5	H12	107.935

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: MP4=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: MP4=FULL/6-31G*

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)