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	hartrees
Energy at 0K	-618.004179
Energy at 298.15K	-618.014011
Nuclear repulsion energy	229.358483

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3157	3037	24.03
2	A	3143	3024	23.68
3	A	3131	3012	31.47
4	A	3120	3002	25.24
5	A	3117	2998	7.75
6	A	3079	2962	6.56
7	A	3048	2933	19.79
8	A	3047	2931	28.00
9	A	3018	2904	21.42
10	A	1552	1493	9.26
11	A	1543	1484	12.78
12	A	1542	1483	1.20
13	A	1530	1472	9.14
14	A	1519	1461	1.59
15	A	1464	1408	9.85
16	A	1463	1407	6.90
17	A	1420	1366	0.97
18	A	1364	1312	3.74
19	A	1341	1290	16.51
20	A	1276	1228	22.28
21	A	1207	1161	13.67
22	A	1151	1108	3.56
23	A	1113	1071	1.72
24	A	1052	1012	0.53
25	A	1039	1000	12.71
26	A	1001	963	10.97
27	A	860	827	7.02
28	A	820	789	16.96
29	A	550	529	36.07
30	A	465	448	2.31
31	A	376	362	5.50
32	A	320	308	2.56
33	A	243	234	0.31
34	A	230	222	0.15
35	A	212	204	1.71
36	A	113	109	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	-1.263	1.548	-0.011
H2	-1.435	1.557	-1.092
H3	-2.217	1.362	0.489
H4	-0.903	2.541	0.290
C5	-0.225	0.503	0.367
H6	-0.100	0.430	1.450
Cl7	-0.959	-1.232	-0.067
C8	1.121	0.665	-0.336
H9	1.448	1.699	-0.141
H10	0.967	0.586	-1.420
C11	2.212	-0.311	0.122
H12	2.392	-0.226	1.201
H13	1.928	-1.345	-0.093
H14	3.156	-0.102	-0.393

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.0946	1.0929	1.0982	1.5210	2.1765	2.7968	2.5627	2.7185	2.8077	3.9436	4.2398	4.3082	4.7330
H2	1.0946		1.7747	1.7776	2.1686	3.0842	3.0084	2.8098	3.0388	2.6108	4.2732	4.8039	4.5525	4.9313
H3	1.0929	1.7747		1.7762	2.1733	2.5048	2.9362	3.5081	3.7340	3.7926	4.7491	4.9268	4.9851	5.6389
H4	1.0982	1.7776	1.7762		2.1495	2.5393	3.7901	2.8297	2.5345	3.2002	4.2272	4.3984	4.8235	4.8922
C5	1.5210	2.1686	2.1733	2.1495		1.0927	1.9334	1.5266	2.1180	2.1495	2.5809	2.8414	2.8743	3.5179
H6	2.1765	3.0842	2.5048	2.5393	1.0927		2.4092	2.1764	2.5569	3.0661	2.7680	2.5893	3.1062	3.7797
Cl7	2.7968	3.0084	2.9362	3.7901	1.9334	2.4092		2.8277	3.7932	2.9739	3.3078	3.7218	2.8895	4.2803
C8	2.5627	2.8098	3.5081	2.8297	1.5266	2.1764	2.8277		1.1018	1.0975	1.5343	2.1846	2.1800	2.1764
H9	2.7185	3.0388	3.7340	2.5345	2.1180	2.5569	3.7932	1.1018		1.7622	2.1662	2.5289	3.0820	2.4951
H10	2.8077	2.6108	3.7926	3.2002	2.1495	3.0661	2.9739	1.0975	1.7622		2.1755	3.0917	2.5327	2.5146
C11	3.9436	4.2732	4.7491	4.2272	2.5809	2.7680	3.3078	1.5343	2.1662	2.1755		1.0972	1.0940	1.0954
H12	4.2398	4.8039	4.9268	4.3984	2.8414	2.5893	3.7218	2.1846	2.5289	3.0917	1.0972		1.7728	1.7717
H13	4.3082	4.5525	4.9851	4.8235	2.8743	3.1062	2.8895	2.1800	3.0820	2.5327	1.0940	1.7728		1.7733
H14	4.7330	4.9313	5.6389	4.8922	3.5179	3.7797	4.2803	2.1764	2.4951	2.5146	1.0954	1.7717	1.7733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.711	C1	C5	Cl7	107.525
C1	C5	C8	114.468	H2	C1	H3	108.452
H2	C1	H4	108.324	H2	C1	C5	110.970
H3	C1	H4	108.321	H3	C1	C5	111.442
H4	C1	C5	109.242	C5	C8	H9	106.251
C5	C8	H10	108.901	C5	C8	C11	114.953
H6	C5	Cl7	101.915	H6	C5	C8	111.307
Cl7	C5	C8	109.055	C8	C11	H12	111.148
C8	C11	H13	110.971	C8	C11	H14	110.594
H9	C8	H10	106.504	H9	C8	C11	109.420
H10	C8	C11	110.408	H12	C11	H13	108.017
H12	C11	H14	107.807	H13	C11	H14	108.179

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

using model chemistry: B3LYP/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	-0.390
2	H	0.161
3	H	0.164
4	H	0.146
5	C	-0.252
6	H	0.185
7	Cl	-0.108
8	C	-0.228
9	H	0.141
10	H	0.154
11	C	-0.408
12	H	0.133
13	H	0.167
14	H	0.137

	x	y	z	Total
	1.181	2.597	0.437	2.886
CHELPG
AIM
ESP

	x	y	z
x	8.011	0.608	0.079
y	0.608	8.882	0.289
z	0.079	0.289	6.310

<r²>	187.409
(<r²>)^1/2	13.690

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

using model chemistry: B3LYP/6-31G

States and conformations

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