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	hartrees
Energy at 0K	-617.629203
Energy at 298.15K	-617.638944
Nuclear repulsion energy	231.958604

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3090	3048	15.16
2	A	3081	3039	17.41
3	A	3067	3025	25.42
4	A	3064	3022	22.57
5	A	3026	2984	18.83
6	A	3009	2968	0.46
7	A	2988	2947	20.90
8	A	2987	2946	20.91
9	A	2966	2925	18.22
10	A	1471	1451	6.06
11	A	1462	1442	9.50
12	A	1460	1440	0.97
13	A	1449	1429	6.72
14	A	1433	1414	0.69
15	A	1376	1357	6.35
16	A	1371	1353	5.50
17	A	1353	1335	0.46
18	A	1285	1268	14.30
19	A	1279	1261	5.94
20	A	1225	1209	15.37
21	A	1147	1131	9.17
22	A	1106	1090	3.21
23	A	1064	1049	3.34
24	A	1023	1009	2.35
25	A	976	963	11.44
26	A	946	933	7.94
27	A	833	822	8.94
28	A	775	765	12.93
29	A	593	585	25.22
30	A	450	444	1.35
31	A	378	373	2.80
32	A	317	313	1.56
33	A	248	244	0.21
34	A	227	224	0.06
35	A	209	206	1.39
36	A	116	114	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	-1.333	1.472	-0.011
H2	-1.502	1.486	-1.099
H3	-2.289	1.252	0.486
H4	-1.003	2.478	0.302
C5	-0.265	0.450	0.359
H6	-0.133	0.408	1.454
Cl7	-0.885	-1.232	-0.070
C8	1.081	0.702	-0.321
H9	1.355	1.750	-0.090
H10	0.938	0.652	-1.416
C11	2.211	-0.233	0.116
H12	2.384	-0.170	1.204
H13	1.972	-1.280	-0.127
H14	3.154	0.029	-0.389

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.1016	1.0999	1.1038	1.5239	2.1716	2.7419	2.5532	2.7030	2.7937	3.9350	4.2409	4.3030	4.7286
H2	1.1016		1.7857	1.7877	2.1748	3.0905	2.9713	2.8092	3.0407	2.5977	4.2679	4.8105	4.5459	4.9297
H3	1.0999	1.7857		1.7868	2.1804	2.5089	2.9069	3.5091	3.7224	3.7936	4.7530	4.9366	4.9946	5.6469
H4	1.1038	1.7877	1.7868		2.1590	2.5233	3.7306	2.8084	2.4982	3.1705	4.2089	4.3925	4.8126	4.8740
C5	1.5239	2.1748	2.1804	2.1590		1.1031	1.8428	1.5298	2.1251	2.1540	2.5802	2.8486	2.8701	3.5255
H6	2.1716	3.0905	2.5089	2.5233	1.1031		2.3614	2.1706	2.5291	3.0725	2.7743	2.5946	3.1281	3.7877
Cl7	2.7419	2.9713	2.9069	3.7306	1.8428	2.3614		2.7691	3.7290	2.9466	3.2578	3.6648	2.8579	4.2427
C8	2.5532	2.8092	3.5091	2.8084	1.5298	2.1706	2.7691		1.1073	1.1049	1.5302	2.1866	2.1818	2.1802
H9	2.7030	3.0407	3.7224	2.4982	2.1251	2.5291	3.7290	1.1073		1.7709	2.1699	2.5334	3.0926	2.5079
H10	2.7937	2.5977	3.7936	3.1705	2.1540	3.0725	2.9466	1.1049	1.7709		2.1792	3.1025	2.5421	2.5202
C11	3.9350	4.2679	4.7530	4.2089	2.5802	2.7743	3.2578	1.5302	2.1699	2.1792		1.1033	1.1009	1.1015
H12	4.2409	4.8105	4.9366	4.3925	2.8486	2.5946	3.6648	2.1866	2.5334	3.1025	1.1033		1.7814	1.7806
H13	4.3030	4.5459	4.9946	4.8126	2.8701	3.1281	2.8579	2.1818	3.0926	2.5421	1.1009	1.7814		1.7827
H14	4.7286	4.9297	5.6469	4.8740	3.5255	3.7877	4.2427	2.1802	2.5079	2.5202	1.1015	1.7806	1.7827

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.491	C1	C5	Cl7	108.688
C1	C5	C8	113.461	H2	C1	H3	108.417
H2	C1	H4	108.313	H2	C1	C5	110.828
H3	C1	H4	108.353	H3	C1	C5	111.384
H4	C1	C5	109.458	C5	C8	H9	106.277
C5	C8	H10	108.605	C5	C8	C11	114.963
H6	C5	Cl7	103.707	H6	C5	C8	110.003
Cl7	C5	C8	110.036	C8	C11	H12	111.230
C8	C11	H13	110.992	C8	C11	H14	110.829
H9	C8	H10	106.356	H9	C8	C11	109.674
H10	C8	C11	110.542	H12	C11	H13	107.838
H12	C11	H14	107.725	H13	C11	H14	108.084

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

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	C	-0.348
2	H	0.142
3	H	0.142
4	H	0.129
5	C	-0.208
6	H	0.162
7	Cl	-0.095
8	C	-0.197
9	H	0.123
10	H	0.132
11	C	-0.370
12	H	0.120
13	H	0.147
14	H	0.123

	x	y	z	Total
	0.837	2.068	0.356	2.259
CHELPG
AIM
ESP

	x	y	z
x	8.705	0.276	0.036
y	0.276	9.022	0.187
z	0.036	0.187	6.805

<r²>	183.478
(<r²>)^1/2	13.545

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

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

States and conformations

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