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	hartrees
Energy at 0K	-210.848825
Energy at 298.15K	-210.856005
HF Energy	-210.017288
Nuclear repulsion energy	152.581935

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3110	3017
2	A'	3044	2953
3	A'	3036	2945
4	A'	3019	2929
5	A'	2250	2182
6	A'	1489	1444
7	A'	1474	1430
8	A'	1454	1411
9	A'	1399	1357
10	A'	1373	1332
11	A'	1282	1243
12	A'	1109	1076
13	A'	1060	1028
14	A'	953	925
15	A'	871	845
16	A'	512	497
17	A'	339	329
18	A'	159	154
19	A"	3105	3012
20	A"	3090	2997
21	A"	3074	2982
22	A"	1482	1438
23	A"	1312	1272
24	A"	1245	1208
25	A"	1115	1082
26	A"	860	834
27	A"	732	710
28	A"	362	351
29	A"	237	229
30	A"	95	92

Atom	x (Å)	y (Å)	z (Å)
N1	-2.642	0.320	0.000
C2	-1.474	0.479	0.000
C3	0.000	0.641	0.000
C4	0.736	-0.718	0.000
C5	2.260	-0.520	0.000
H6	0.282	1.232	0.890
H7	0.282	1.232	-0.890
H8	0.424	-1.296	0.888
H9	0.424	-1.296	-0.888
H10	2.783	-1.491	0.000
H11	2.586	0.042	0.894
H12	2.586	0.042	-0.894

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1785	2.6615	3.5332	4.9735	3.1895	3.1895	3.5773	3.5773	5.7194	5.3117	5.3117
C2	1.1785		1.4833	2.5130	3.8657	2.1080	2.1080	2.7460	2.7460	4.6913	4.1810	4.1810
C3	2.6615	1.4833		1.5452	2.5410	1.1050	1.1050	2.1727	2.1727	3.5064	2.8016	2.8016
C4	3.5332	2.5130	1.5452		1.5374	2.1908	2.1908	1.1048	1.1048	2.1890	2.1915	2.1915
C5	4.9735	3.8657	2.5410	1.5374		2.7885	2.7885	2.1825	2.1825	1.1034	1.1054	1.1054
H6	3.1895	2.1080	1.1050	2.1908	2.7885		1.7810	2.5315	3.0940	3.8035	2.5939	3.1486
H7	3.1895	2.1080	1.1050	2.1908	2.7885	1.7810		3.0940	2.5315	3.8035	3.1486	2.5939
H8	3.5773	2.7460	2.1727	1.1048	2.1825	2.5315	3.0940		1.7766	2.5287	2.5431	3.1056
H9	3.5773	2.7460	2.1727	1.1048	2.1825	3.0940	2.5315	1.7766		2.5287	3.1056	2.5431
H10	5.7194	4.6913	3.5064	2.1890	1.1034	3.8035	3.8035	2.5287	2.5287		1.7860	1.7860
H11	5.3117	4.1810	2.8016	2.1915	1.1054	2.5939	3.1486	2.5431	3.1056	1.7860		1.7886
H12	5.3117	4.1810	2.8016	2.1915	1.1054	3.1486	2.5939	3.1056	2.5431	1.7860	1.7886

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.526	C2	C3	C4	112.135
C2	C3	H6	108.173	C2	C3	H7	108.173
C3	C4	C5	111.036	C3	C4	H8	109.016
C3	C4	H9	109.016	C4	C3	H6	110.406
C4	C3	H7	110.406	C4	C5	H10	110.904
C4	C5	H11	110.988	C4	C5	H12	110.988
C5	C4	H8	110.316	C5	C4	H9	110.316
H6	C3	H7	107.390	H8	C4	H9	107.041
H10	C5	H11	107.915	H10	C5	H12	107.915
H11	C5	H12	107.996

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: QCISD(T)=FULL/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)