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	hartrees
Energy at 0K	-616.799561
Energy at 298.15K	-616.809698
HF Energy	-616.203212
Nuclear repulsion energy	234.495430

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3264	3015	19.98
2	A	3260	3011	24.11
3	A	3246	2998	26.50
4	A	3237	2990	33.79
5	A	3220	2974	8.68
6	A	3199	2955	3.44
7	A	3168	2926	16.93
8	A	3164	2923	27.05
9	A	3153	2912	16.42
10	A	1602	1480	6.69
11	A	1594	1472	9.62
12	A	1591	1470	0.87
13	A	1584	1464	6.52
14	A	1576	1456	1.00
15	A	1519	1403	2.74
16	A	1515	1400	8.46
17	A	1491	1377	0.24
18	A	1415	1307	27.66
19	A	1405	1298	2.17
20	A	1353	1250	11.01
21	A	1257	1161	5.58
22	A	1201	1109	1.80
23	A	1172	1082	4.65
24	A	1102	1018	1.70
25	A	1071	989	9.03
26	A	1030	951	5.60
27	A	909	840	10.66
28	A	846	781	10.18
29	A	672	620	23.33
30	A	485	448	1.30
31	A	412	381	1.80
32	A	347	321	1.05
33	A	270	249	0.17
34	A	246	227	0.09
35	A	232	214	0.90
36	A	120	111	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	-1.325	1.455	-0.007
H2	-1.496	1.465	-1.082
H3	-2.268	1.238	0.489
H4	-0.993	2.446	0.300
C5	-0.267	0.430	0.356
H6	-0.129	0.403	1.434
Cl7	-0.875	-1.215	-0.070
C8	1.067	0.692	-0.326
H9	1.333	1.729	-0.108
H10	0.927	0.625	-1.405
C11	2.198	-0.224	0.119
H12	2.354	-0.157	1.196
H13	1.986	-1.262	-0.126
H14	3.130	0.055	-0.370

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.0884	1.0871	1.0901	1.5169	2.1480	2.7081	2.5304	2.6740	2.7775	3.9046	4.1929	4.2846	4.6833
H2	1.0884		1.7648	1.7681	2.1563	3.0542	2.9314	2.7814	3.0036	2.5847	4.2358	4.7585	4.5249	4.8877
H3	1.0871	1.7648		1.7667	2.1619	2.4830	2.8758	3.4758	3.6827	3.7645	4.7137	4.8794	4.9725	5.5919
H4	1.0901	1.7681	1.7667		2.1437	2.4914	3.6819	2.7765	2.4675	3.1480	4.1646	4.3336	4.7755	4.8123
C5	1.5169	2.1563	2.1619	2.1437		1.0874	1.8047	1.5209	2.1128	2.1372	2.5614	2.8143	2.8587	3.4936
H6	2.1480	3.0542	2.4830	2.4914	1.0874		2.3317	2.1477	2.5050	3.0381	2.7458	2.5568	3.1118	3.7414
Cl7	2.7081	2.9314	2.8758	3.6819	1.8047	2.3317		2.7340	3.6805	2.9016	3.2345	3.6263	2.8623	4.2122
C8	2.5304	2.7814	3.4758	2.7765	1.5209	2.1477	2.7340		1.0926	1.0907	1.5225	2.1668	2.1689	2.1594
H9	2.6740	3.0036	3.6827	2.4675	2.1128	2.5050	3.6805	1.0926		1.7515	2.1484	2.5100	3.0617	2.4695
H10	2.7775	2.5847	3.7645	3.1480	2.1372	3.0381	2.9016	1.0907	1.7515		2.1591	3.0686	2.5138	2.4996
C11	3.9046	4.2358	4.7137	4.1646	2.5614	2.7458	3.2345	1.5225	2.1484	2.1591		1.0901	1.0872	1.0888
H12	4.1929	4.7585	4.8794	4.3336	2.8143	2.5568	3.6263	2.1668	2.5100	3.0686	1.0901		1.7621	1.7606
H13	4.2846	4.5249	4.9725	4.7755	2.8587	3.1118	2.8623	2.1689	3.0617	2.5138	1.0872	1.7621		1.7613
H14	4.6833	4.8877	5.5919	4.8123	3.4936	3.7414	4.2122	2.1594	2.4695	2.4996	1.0888	1.7606	1.7613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.035	C1	C5	Cl7	108.923
C1	C5	C8	112.808	H2	C1	H3	108.434
H2	C1	H4	108.512	H2	C1	C5	110.640
H3	C1	H4	108.480	H3	C1	C5	111.166
H4	C1	C5	109.539	C5	C8	H9	106.735
C5	C8	H10	108.720	C5	C8	C11	114.629
H6	C5	Cl7	104.722	H6	C5	C8	109.740
Cl7	C5	C8	110.300	C8	C11	H12	110.980
C8	C11	H13	111.328	C8	C11	H14	110.474
H9	C8	H10	106.688	H9	C8	C11	109.379
H10	C8	C11	110.341	H12	C11	H13	108.054
H12	C11	H14	107.803	H13	C11	H14	108.070

All results from a given calculation for CH₃CHClCH₂CH₃ (Butane, 2-chloro-)

using model chemistry: CID/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 CH3CHClCH2CH3 (Butane, 2-chloro-)

using model chemistry: CID/6-31G*

States and conformations

All results from a given calculation for CH₃CHClCH₂CH₃ (Butane, 2-chloro-)