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	hartrees
Energy at 0K	-617.875810
Energy at 298.15K	-617.885472
Nuclear repulsion energy	227.065838

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3078	3054	27.53
2	A	3064	3041	25.15
3	A	3049	3026	39.02
4	A	3040	3017	31.66
5	A	3035	3012	2.99
6	A	2997	2974	8.08
7	A	2972	2950	25.24
8	A	2967	2944	26.80
9	A	2932	2910	23.05
10	A	1515	1504	7.96
11	A	1506	1494	11.00
12	A	1505	1493	0.81
13	A	1491	1480	7.49
14	A	1479	1467	1.02
15	A	1423	1412	4.32
16	A	1421	1410	8.00
17	A	1376	1365	0.81
18	A	1325	1315	5.25
19	A	1302	1292	14.56
20	A	1233	1224	22.31
21	A	1167	1158	15.75
22	A	1111	1103	4.39
23	A	1074	1066	1.04
24	A	1013	1005	1.01
25	A	1008	1000	9.99
26	A	968	960	11.54
27	A	829	823	5.43
28	A	794	788	17.83
29	A	517	513	33.48
30	A	450	447	2.49
31	A	360	357	6.58
32	A	307	305	3.14
33	A	236	234	0.30
34	A	224	222	0.16
35	A	204	203	1.93
36	A	110	110	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	-1.257	1.576	-0.012
H2	-1.430	1.587	-1.100
H3	-2.218	1.396	0.493
H4	-0.888	2.574	0.291
C5	-0.217	0.519	0.370
H6	-0.096	0.437	1.460
Cl7	-0.984	-1.240	-0.067
C8	1.139	0.661	-0.339
H9	1.480	1.700	-0.145
H10	0.983	0.583	-1.431
C11	2.230	-0.331	0.123
H12	2.413	-0.245	1.209
H13	1.933	-1.370	-0.091
H14	3.182	-0.131	-0.397

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.1019	1.1002	1.1063	1.5312	2.1936	2.8296	2.5852	2.7429	2.8317	3.9768	4.2751	4.3425	4.7713
H2	1.1019		1.7872	1.7896	2.1846	3.1076	3.0426	2.8344	3.0647	2.6348	4.3096	4.8434	4.5902	4.9715
H3	1.1002	1.7872		1.7881	2.1881	2.5215	2.9641	3.5356	3.7647	3.8222	4.7859	4.9653	5.0218	5.6817
H4	1.1063	1.7896	1.7881		2.1632	2.5612	3.8317	2.8567	2.5610	3.2295	4.2646	4.4365	4.8633	4.9344
C5	1.5312	2.1846	2.1881	2.1632		1.1004	1.9674	1.5371	2.1309	2.1650	2.6024	2.8649	2.8983	3.5446
H6	2.1936	3.1076	2.5215	2.5612	1.1004		2.4360	2.1943	2.5798	3.0894	2.7909	2.6125	3.1282	3.8100
Cl7	2.8296	3.0426	2.9641	3.8317	1.9674	2.4360		2.8625	3.8363	3.0081	3.3451	3.7629	2.9193	4.3232
C8	2.5852	2.8344	3.5356	2.8567	1.5371	2.1943	2.8625		1.1101	1.1050	1.5461	2.2009	2.1951	2.1921
H9	2.7429	3.0647	3.7647	2.5610	2.1309	2.5798	3.8363	1.1101		1.7742	2.1817	2.5468	3.1033	2.5122
H10	2.8317	2.6348	3.8222	3.2295	2.1650	3.0894	3.0081	1.1050	1.7742		2.1919	3.1143	2.5514	2.5323
C11	3.9768	4.3096	4.7859	4.2646	2.6024	2.7909	3.3451	1.5461	2.1817	2.1919		1.1047	1.1013	1.1030
H12	4.2751	4.8434	4.9653	4.4365	2.8649	2.6125	3.7629	2.2009	2.5468	3.1143	1.1047		1.7851	1.7840
H13	4.3425	4.5902	5.0218	4.8633	2.8983	3.1282	2.9193	2.1951	3.1033	2.5514	1.1013	1.7851		1.7860
H14	4.7713	4.9715	5.6817	4.9344	3.5446	3.8100	4.3232	2.1921	2.5122	2.5323	1.1030	1.7840	1.7860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.897	C1	C5	Cl7	107.301
C1	C5	C8	114.827	H2	C1	H3	108.510
H2	C1	H4	108.273	H2	C1	C5	111.083
H3	C1	H4	108.270	H3	C1	C5	111.466
H4	C1	C5	109.144	C5	C8	H9	106.093
C5	C8	H10	108.955	C5	C8	C11	115.141
H6	C5	Cl7	101.356	H6	C5	C8	111.534
Cl7	C5	C8	108.919	C8	C11	H12	111.162
C8	C11	H13	110.906	C8	C11	H14	110.566
H9	C8	H10	106.447	H9	C8	C11	109.344
H10	C8	C11	110.432	H12	C11	H13	108.036
H12	C11	H14	107.814	H13	C11	H14	108.236

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

using model chemistry: BLYP/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	-0.353
2	H	0.147
3	H	0.149
4	H	0.131
5	C	-0.209
6	H	0.165
7	Cl	-0.123
8	C	-0.193
9	H	0.124
10	H	0.137
11	C	-0.369
12	H	0.119
13	H	0.153
14	H	0.121

	x	y	z	Total
	1.207	2.583	0.420	2.882
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>	190.803
(<r²>)^1/2	13.813

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

using model chemistry: BLYP/6-31G

States and conformations

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