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	hartrees
Energy at 0K	-210.829977
Energy at 298.15K	-210.837181
HF Energy	-210.009063
Nuclear repulsion energy	153.503167

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3173	3173
2	A'	3102	3102
3	A'	3094	3094
4	A'	3081	3081
5	A'	2288	2288
6	A'	1545	1545
7	A'	1532	1532
8	A'	1513	1513
9	A'	1458	1458
10	A'	1425	1425
11	A'	1329	1329
12	A'	1137	1137
13	A'	1077	1077
14	A'	965	965
15	A'	890	890
16	A'	511	511
17	A'	345	345
18	A'	160	160
19	A"	3168	3168
20	A"	3152	3152
21	A"	3135	3135
22	A"	1537	1537
23	A"	1346	1346
24	A"	1283	1283
25	A"	1148	1148
26	A"	889	889
27	A"	751	751
28	A"	353	353
29	A"	238	238
30	A"	93	93

Atom	x (Å)	y (Å)	z (Å)
N1	-2.631	0.335	0.000
C2	-1.466	0.480	0.000
C3	0.000	0.636	0.000
C4	0.733	-0.715	0.000
C5	2.250	-0.528	0.000
H6	0.280	1.220	0.880
H7	0.280	1.220	-0.880
H8	0.423	-1.287	0.878
H9	0.423	-1.287	-0.878
H10	2.759	-1.493	0.000
H11	2.575	0.025	0.884
H12	2.575	0.025	-0.884

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1737	2.6479	3.5237	4.9562	3.1673	3.1673	3.5678	3.5678	5.6909	5.2898	5.2898
C2	1.1737		1.4742	2.5025	3.8500	2.0910	2.0910	2.7316	2.7316	4.6624	4.1618	4.1618
C3	2.6479	1.4742		1.5369	2.5329	1.0930	1.0930	2.1558	2.1558	3.4843	2.7906	2.7906
C4	3.5237	2.5025	1.5369		1.5286	2.1737	2.1737	1.0927	1.0927	2.1699	2.1737	2.1737
C5	4.9562	3.8500	2.5329	1.5286		2.7765	2.7765	2.1642	2.1642	1.0908	1.0925	1.0925
H6	3.1673	2.0910	1.0930	2.1737	2.7765		1.7603	2.5111	3.0656	3.7784	2.5876	3.1320
H7	3.1673	2.0910	1.0930	2.1737	2.7765	1.7603		3.0656	2.5111	3.7784	3.1320	2.5876
H8	3.5678	2.7316	2.1558	1.0927	2.1642	2.5111	3.0656		1.7566	2.5035	2.5204	3.0755
H9	3.5678	2.7316	2.1558	1.0927	2.1642	3.0656	2.5111	1.7566		2.5035	3.0755	2.5204
H10	5.6909	4.6624	3.4843	2.1699	1.0908	3.7784	3.7784	2.5035	2.5035		1.7660	1.7660
H11	5.2898	4.1618	2.7906	2.1737	1.0925	2.5876	3.1320	2.5204	3.0755	1.7660		1.7685
H12	5.2898	4.1618	2.7906	2.1737	1.0925	3.1320	2.5876	3.0755	2.5204	1.7660	1.7685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.996	C2	C3	C4	112.399
C2	C3	H6	108.153	C2	C3	H7	108.153
C3	C4	C5	111.433	C3	C4	H8	108.958
C3	C4	H9	108.958	C4	C3	H6	110.347
C4	C3	H7	110.347	C4	C5	H10	110.764
C4	C5	H11	110.964	C4	C5	H12	110.964
C5	C4	H8	110.194	C5	C4	H9	110.194
H6	C3	H7	107.269	H8	C4	H9	106.986
H10	C5	H11	107.973	H10	C5	H12	107.973
H11	C5	H12	108.080

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

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

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)=FULL/6-31+G**

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)