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	hartrees
Energy at 0K	-616.924237
Energy at 298.15K	-616.934249
HF Energy	-616.202451
Nuclear repulsion energy	233.497855

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3166	3015	19.96
2	A	3162	3011	23.50
3	A	3148	2998	24.81
4	A	3139	2990	33.46
5	A	3115	2967	14.26
6	A	3098	2950	2.53
7	A	3071	2925	18.16
8	A	3069	2923	23.51
9	A	3054	2908	18.37
10	A	1557	1483	6.45
11	A	1548	1474	9.31
12	A	1546	1472	0.71
13	A	1539	1465	6.27
14	A	1530	1457	0.95
15	A	1470	1400	4.04
16	A	1467	1397	7.04
17	A	1444	1375	0.30
18	A	1372	1307	24.78
19	A	1362	1297	1.65
20	A	1313	1250	9.89
21	A	1221	1163	5.05
22	A	1168	1113	1.80
23	A	1137	1083	3.77
24	A	1075	1023	1.30
25	A	1039	990	8.56
26	A	1001	953	5.11
27	A	884	842	9.04
28	A	823	783	9.04
29	A	650	619	19.03
30	A	473	450	1.15
31	A	401	382	1.59
32	A	337	321	0.98
33	A	263	251	0.16
34	A	240	228	0.10
35	A	227	216	0.87
36	A	118	112	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	-1.335	1.456	-0.008
H2	-1.506	1.462	-1.091
H3	-2.284	1.235	0.491
H4	-1.004	2.457	0.299
C5	-0.269	0.433	0.359
H6	-0.130	0.407	1.446
Cl7	-0.873	-1.222	-0.070
C8	1.068	0.699	-0.326
H9	1.335	1.744	-0.106
H10	0.925	0.633	-1.414
C11	2.204	-0.222	0.119
H12	2.360	-0.156	1.204
H13	1.988	-1.266	-0.131
H14	3.143	0.060	-0.373

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.0962	1.0950	1.0979	1.5224	2.1604	2.7191	2.5398	2.6873	2.7862	3.9186	4.2093	4.2973	4.7046
H2	1.0962		1.7780	1.7814	2.1655	3.0726	2.9410	2.7916	3.0201	2.5888	4.2496	4.7775	4.5353	4.9081
H3	1.0950	1.7780		1.7803	2.1725	2.4975	2.8890	3.4919	3.7031	3.7804	4.7330	4.8995	4.9891	5.6194
H4	1.0979	1.7814	1.7803		2.1542	2.5066	3.7004	2.7884	2.4784	3.1595	4.1830	4.3544	4.7954	4.8365
C5	1.5224	2.1655	2.1725	2.1542		1.0960	1.8134	1.5262	2.1234	2.1467	2.5696	2.8235	2.8672	3.5096
H6	2.1604	3.0726	2.4975	2.5066	1.0960		2.3461	2.1586	2.5179	3.0560	2.7569	2.5635	3.1253	3.7599
Cl7	2.7191	2.9410	2.8890	3.7004	1.8134	2.3461		2.7434	3.6982	2.9119	3.2409	3.6342	2.8618	4.2262
C8	2.5398	2.7916	3.4919	2.7884	1.5262	2.1586	2.7434		1.1008	1.0990	1.5280	2.1770	2.1782	2.1711
H9	2.6873	3.0201	3.7031	2.4784	2.1234	2.5179	3.6982	1.1008		1.7648	2.1608	2.5249	3.0800	2.4851
H10	2.7862	2.5888	3.7804	3.1595	2.1467	3.0560	2.9119	1.0990	1.7648		2.1709	3.0871	2.5256	2.5155
C11	3.9186	4.2496	4.7330	4.1830	2.5696	2.7569	3.2409	1.5280	2.1608	2.1709		1.0981	1.0951	1.0967
H12	4.2093	4.7775	4.8995	4.3544	2.8235	2.5635	3.6342	2.1770	2.5249	3.0871	1.0981		1.7749	1.7739
H13	4.2973	4.5353	4.9891	4.7954	2.8672	3.1253	2.8618	2.1782	3.0800	2.5256	1.0951	1.7749		1.7747
H14	4.7046	4.9081	5.6194	4.8365	3.5096	3.7599	4.2262	2.1711	2.4851	2.5155	1.0967	1.7739	1.7747

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.129	C1	C5	Cl7	108.887
C1	C5	C8	112.841	H2	C1	H3	108.465
H2	C1	H4	108.555	H2	C1	C5	110.523
H3	C1	H4	108.548	H3	C1	C5	111.155
H4	C1	C5	109.529	C5	C8	H9	106.742
C5	C8	H10	108.625	C5	C8	C11	114.558
H6	C5	Cl7	104.787	H6	C5	C8	109.718
Cl7	C5	C8	110.167	C8	C11	H12	110.925
C8	C11	H13	111.201	C8	C11	H14	110.542
H9	C8	H10	106.690	H9	C8	C11	109.489
H10	C8	C11	110.390	H12	C11	H13	108.059
H12	C11	H14	107.852	H13	C11	H14	108.137

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

using model chemistry: QCISD/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: QCISD/6-31G*

States and conformations

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