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	hartrees
Energy at 0K	-616.955314
Energy at 298.15K	-616.965340
HF Energy	-616.255791
Nuclear repulsion energy	234.365885

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3186	3028	16.80
2	A	3186	3027	19.61
3	A	3170	3013	21.18
4	A	3166	3008	27.38
5	A	3133	2977	15.79
6	A	3116	2962	2.39
7	A	3082	2929	17.20
8	A	3080	2927	28.53
9	A	3072	2920	12.47
10	A	1546	1469	9.96
11	A	1538	1461	12.73
12	A	1534	1457	2.67
13	A	1525	1449	9.86
14	A	1511	1436	1.53
15	A	1451	1379	10.48
16	A	1448	1376	7.63
17	A	1420	1350	0.80
18	A	1370	1302	26.24
19	A	1342	1275	0.26
20	A	1307	1242	8.15
21	A	1211	1151	4.58
22	A	1163	1105	1.45
23	A	1130	1073	5.32
24	A	1071	1018	1.55
25	A	1031	980	9.84
26	A	993	944	6.27
27	A	882	839	9.55
28	A	814	774	9.87
29	A	661	628	15.80
30	A	471	448	1.09
31	A	402	382	1.33
32	A	339	322	0.68
33	A	266	253	0.16
34	A	239	227	0.07
35	A	227	216	0.61
36	A	111	105	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	-1.357	1.428	-0.009
H2	-1.524	1.424	-1.089
H3	-2.297	1.187	0.488
H4	-1.051	2.435	0.293
C5	-0.272	0.438	0.364
H6	-0.133	0.405	1.448
Cl7	-0.845	-1.225	-0.070
C8	1.052	0.710	-0.328
H9	1.307	1.756	-0.116
H10	0.901	0.630	-1.410
C11	2.192	-0.198	0.119
H12	2.359	-0.114	1.197
H13	1.977	-1.242	-0.111
H14	3.121	0.077	-0.386

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.0922	1.0910	1.0944	1.5156	2.1609	2.7031	2.5337	2.6860	2.7744	3.9059	4.2001	4.2729	4.6921
H2	1.0922		1.7718	1.7764	2.1565	3.0674	2.9183	2.7796	3.0122	2.5724	4.2310	4.7612	4.5084	4.8872
H3	1.0910	1.7718		1.7743	2.1629	2.4935	2.8701	3.4799	3.6986	3.7606	4.7125	4.8861	4.9526	5.5991
H4	1.0944	1.7764	1.7743		2.1444	2.5096	3.6837	2.7901	2.4878	3.1575	4.1809	4.3524	4.7807	4.8398
C5	1.5156	2.1565	2.1629	2.1444		1.0932	1.8120	1.5179	2.1118	2.1352	2.5564	2.8141	2.8473	3.4932
H6	2.1609	3.0674	2.4935	2.5096	1.0932		2.3380	2.1562	2.5190	3.0473	2.7447	2.5574	3.0972	3.7492
Cl7	2.7031	2.9183	2.8701	3.6837	1.8120	2.3380		2.7217	3.6770	2.8785	3.2117	3.6196	2.8223	4.1862
C8	2.5337	2.7796	3.4799	2.7901	1.5179	2.1562	2.7217		1.0976	1.0954	1.5243	2.1707	2.1712	2.1642
H9	2.6860	3.0122	3.6986	2.4878	2.1118	2.5190	3.6770	1.0976		1.7626	2.1579	2.5158	3.0725	2.4860
H10	2.7744	2.5724	3.7606	3.1575	2.1352	3.0473	2.8785	1.0954	1.7626		2.1655	3.0779	2.5201	2.5060
C11	3.9059	4.2310	4.7125	4.1809	2.5564	2.7447	3.2117	1.5243	2.1579	2.1655		1.0937	1.0910	1.0925
H12	4.2001	4.7612	4.8861	4.3524	2.8141	2.5574	3.6196	2.1707	2.5158	3.0779	1.0937		1.7685	1.7673
H13	4.2729	4.5084	4.9526	4.7807	2.8473	3.0972	2.8223	2.1712	3.0725	2.5201	1.0910	1.7685		1.7682
H14	4.6921	4.8872	5.5991	4.8398	3.4932	3.7492	4.1862	2.1642	2.4860	2.5060	1.0925	1.7673	1.7682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.812	C1	C5	Cl7	108.319
C1	C5	C8	113.278	H2	C1	H3	108.495
H2	C1	H4	108.662	H2	C1	C5	110.519
H3	C1	H4	108.561	H3	C1	C5	111.108
H4	C1	C5	109.435	C5	C8	H9	106.575
C5	C8	H10	108.495	C5	C8	C11	114.345
H6	C5	Cl7	104.434	H6	C5	C8	110.271
Cl7	C5	C8	109.321	C8	C11	H12	110.950
C8	C11	H13	111.148	C8	C11	H14	110.506
H9	C8	H10	106.975	H9	C8	C11	109.700
H10	C8	C11	110.434	H12	C11	H13	108.087
H12	C11	H14	107.876	H13	C11	H14	108.152

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

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

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