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	hartrees
Energy at 0K	-617.992418
Energy at 298.15K	-618.002105
Nuclear repulsion energy	230.070795

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3046	3038	29.82
2	A	3036	3029	32.04
3	A	3022	3014	44.51
4	A	3015	3007	38.26
5	A	3004	2996	2.47
6	A	2975	2967	9.64
7	A	2960	2953	21.17
8	A	2958	2951	35.41
9	A	2932	2924	22.50
10	A	1489	1486	7.60
11	A	1482	1478	11.23
12	A	1479	1475	1.02
13	A	1467	1463	8.57
14	A	1450	1446	1.22
15	A	1393	1389	6.86
16	A	1390	1386	4.53
17	A	1362	1359	0.59
18	A	1304	1301	11.26
19	A	1295	1292	8.98
20	A	1235	1232	18.90
21	A	1146	1143	8.92
22	A	1093	1091	2.52
23	A	1070	1067	4.72
24	A	999	997	0.85
25	A	985	983	7.63
26	A	948	945	9.34
27	A	819	817	6.43
28	A	778	776	14.44
29	A	553	551	33.08
30	A	447	446	1.68
31	A	370	369	4.40
32	A	315	314	1.71
33	A	241	240	0.20
34	A	226	225	0.08
35	A	207	207	1.01
36	A	109	108	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	-1.304	1.513	-0.006
H2	-1.482	1.537	-1.091
H3	-2.259	1.311	0.495
H4	-0.957	2.511	0.307
C5	-0.250	0.467	0.359
H6	-0.120	0.411	1.448
Cl7	-0.930	-1.231	-0.069
C8	1.104	0.676	-0.334
H9	1.399	1.722	-0.133
H10	0.961	0.603	-1.425
C11	2.231	-0.267	0.124
H12	2.410	-0.184	1.207
H13	1.993	-1.315	-0.098
H14	3.174	-0.020	-0.387

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.0990	1.0974	1.1021	1.5293	2.1749	2.7700	2.5706	2.7144	2.8235	3.9603	4.2593	4.3445	4.7484
H2	1.0990		1.7805	1.7827	2.1826	3.0927	3.0017	2.8286	3.0419	2.6371	4.3032	4.8357	4.6036	4.9595
H3	1.0974	1.7805		1.7803	2.1834	2.5081	2.9233	3.5217	3.7345	3.8155	4.7740	4.9533	5.0323	5.6626
H4	1.1021	1.7827	1.7803		2.1637	2.5321	3.7609	2.8334	2.5238	3.2128	4.2329	4.4053	4.8483	4.8944
C5	1.5293	2.1826	2.1834	2.1637		1.0981	1.8782	1.5356	2.1301	2.1600	2.5982	2.8663	2.9005	3.5377
H6	2.1749	3.0927	2.5081	2.5321	1.0981		2.3770	2.1786	2.5549	3.0752	2.7827	2.6100	3.1357	3.7952
Cl7	2.7700	3.0017	2.9233	3.7609	1.8782	2.3770		2.8011	3.7617	2.9626	3.3109	3.7252	2.9240	4.2904
C8	2.5706	2.8286	3.5217	2.8334	1.5356	2.1786	2.8011		1.1053	1.1020	1.5393	2.1954	2.1934	2.1843
H9	2.7144	3.0419	3.7345	2.5238	2.1301	2.5549	3.7617	1.1053		1.7646	2.1712	2.5394	3.0949	2.5000
H10	2.8235	2.6371	3.8155	3.2128	2.1600	3.0752	2.9626	1.1020	1.7646		2.1831	3.1051	2.5498	2.5220
C11	3.9603	4.3032	4.7740	4.2329	2.5982	2.7827	3.3109	1.5393	2.1712	2.1831		1.1012	1.0979	1.0997
H12	4.2593	4.8357	4.9533	4.4053	2.8663	2.6100	3.7252	2.1954	2.5394	3.1051	1.1012		1.7769	1.7753
H13	4.3445	4.6036	5.0323	4.8483	2.9005	3.1357	2.9240	2.1934	3.0949	2.5498	1.0979	1.7769		1.7762
H14	4.7484	4.9595	5.6626	4.8944	3.5377	3.7952	4.2904	2.1843	2.5000	2.5220	1.0997	1.7753	1.7762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.669	C1	C5	Cl7	108.325
C1	C5	C8	114.006	H2	C1	H3	108.318
H2	C1	H4	108.174	H2	C1	C5	111.225
H3	C1	H4	108.076	H3	C1	C5	111.391
H4	C1	C5	109.548	C5	C8	H9	106.388
C5	C8	H10	108.844	C5	C8	C11	115.335
H6	C5	Cl7	102.838	H6	C5	C8	110.523
Cl7	C5	C8	109.869	C8	C11	H12	111.408
C8	C11	H13	111.445	C8	C11	H14	110.619
H9	C8	H10	106.157	H9	C8	C11	109.265
H10	C8	C11	110.393	H12	C11	H13	107.808
H12	C11	H14	107.536	H13	C11	H14	107.855

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

using model chemistry: BLYP/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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Number	Element	Mulliken
1	C	-0.555
2	H	0.215
3	H	0.224
4	H	0.201
5	C	-0.286
6	H	0.240
7	Cl	-0.126
8	C	-0.354
9	H	0.197
10	H	0.210
11	C	-0.583
12	H	0.193
13	H	0.224
14	H	0.201

	x	y	z	Total
	1.001	2.231	0.372	2.474
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	187.495
(<r²>)^1/2	13.693

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

using model chemistry: BLYP/6-311G*

States and conformations

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