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	hartrees
Energy at 0K	-618.057081
Energy at 298.15K	-618.066951
Nuclear repulsion energy	232.150284

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3146	3013	21.03
2	A	3137	3006	24.21
3	A	3122	2991	30.55
4	A	3115	2984	34.57
5	A	3096	2966	9.68
6	A	3073	2944	4.98
7	A	3052	2924	18.17
8	A	3051	2923	27.78
9	A	3027	2900	20.54
10	A	1537	1473	5.74
11	A	1528	1464	8.79
12	A	1526	1462	0.59
13	A	1517	1453	5.96
14	A	1504	1441	0.55
15	A	1443	1383	5.45
16	A	1440	1380	2.81
17	A	1414	1355	0.25
18	A	1345	1288	12.86
19	A	1336	1280	13.03
20	A	1280	1226	16.95
21	A	1191	1141	7.91
22	A	1137	1089	2.84
23	A	1109	1062	3.78
24	A	1042	998	1.37
25	A	1017	975	8.86
26	A	981	940	7.27
27	A	854	818	8.92
28	A	805	771	12.37
29	A	601	576	29.64
30	A	460	441	1.54
31	A	388	371	3.09
32	A	327	313	1.54
33	A	256	245	0.21
34	A	235	225	0.09
35	A	217	208	1.25
36	A	117	112	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	-1.317	1.483	-0.009
H2	-1.487	1.500	-1.091
H3	-2.268	1.272	0.487
H4	-0.978	2.479	0.302
C5	-0.260	0.450	0.358
H6	-0.128	0.410	1.444
Cl7	-0.900	-1.226	-0.069
C8	1.087	0.690	-0.325
H9	1.366	1.730	-0.102
H10	0.946	0.632	-1.412
C11	2.213	-0.246	0.118
H12	2.380	-0.180	1.200
H13	1.980	-1.287	-0.124
H14	3.151	0.017	-0.381

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.0949	1.0934	1.0974	1.5231	2.1626	2.7413	2.5508	2.6964	2.7954	3.9328	4.2309	4.3081	4.7175
H2	1.0949		1.7751	1.7776	2.1698	3.0756	2.9691	2.8049	3.0293	2.6036	4.2662	4.7990	4.5526	4.9214
H3	1.0934	1.7751		1.7766	2.1739	2.4979	2.9018	3.5004	3.7104	3.7879	4.7456	4.9221	4.9971	5.6304
H4	1.0974	1.7776	1.7766		2.1529	2.5111	3.7241	2.8030	2.4940	3.1706	4.2002	4.3768	4.8081	4.8559
C5	1.5231	2.1698	2.1739	2.1529		1.0942	1.8442	1.5287	2.1199	2.1497	2.5800	2.8419	2.8755	3.5173
H6	2.1626	3.0756	2.4979	2.5111	1.0942		2.3583	2.1637	2.5224	3.0590	2.7689	2.5882	3.1277	3.7735
Cl7	2.7413	2.9691	2.9018	3.7241	1.8442	2.3583		2.7713	3.7247	2.9430	3.2684	3.6692	2.8810	4.2491
C8	2.5508	2.8049	3.5004	2.8030	1.5287	2.1637	2.7713		1.1002	1.0975	1.5300	2.1811	2.1791	2.1724
H9	2.6964	3.0293	3.7104	2.4940	2.1199	2.5224	3.7247	1.1002		1.7606	2.1611	2.5243	3.0794	2.4897
H10	2.7954	2.6036	3.7879	3.1706	2.1497	3.0590	2.9430	1.0975	1.7606		2.1717	3.0886	2.5323	2.5105
C11	3.9328	4.2662	4.7456	4.2002	2.5800	2.7689	3.2684	1.5300	2.1611	2.1717		1.0970	1.0941	1.0954
H12	4.2309	4.7990	4.9221	4.3768	2.8419	2.5882	3.6692	2.1811	2.5243	3.0886	1.0970		1.7716	1.7707
H13	4.3081	4.5526	4.9971	4.8081	2.8755	3.1277	2.8810	2.1791	3.0794	2.5323	1.0941	1.7716		1.7723
H14	4.7175	4.9214	5.6304	4.8559	3.5173	3.7735	4.2491	2.1724	2.4897	2.5105	1.0954	1.7707	1.7723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.359	C1	C5	Cl7	108.624
C1	C5	C8	113.403	H2	C1	H3	108.417
H2	C1	H4	108.350	H2	C1	C5	110.893
H3	C1	H4	108.371	H3	C1	C5	111.309
H4	C1	C5	109.416	C5	C8	H9	106.347
C5	C8	H10	108.769	C5	C8	C11	115.022
H6	C5	Cl7	103.811	H6	C5	C8	110.052
Cl7	C5	C8	110.149	C8	C11	H12	111.183
C8	C11	H13	111.203	C8	C11	H14	110.587
H9	C8	H10	106.477	H9	C8	C11	109.415
H10	C8	C11	110.403	H12	C11	H13	107.914
H12	C11	H14	107.731	H13	C11	H14	108.084

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

using model chemistry: B3LYPultrafine/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	-0.434
2	H	0.166
3	H	0.169
4	H	0.152
5	C	-0.187
6	H	0.181
7	Cl	-0.117
8	C	-0.243
9	H	0.143
10	H	0.155
11	C	-0.448
12	H	0.143
13	H	0.173
14	H	0.147

	x	y	z	Total
	0.887	2.116	0.375	2.325
CHELPG
AIM
ESP

	x	y	z
x	8.275	0.354	0.048
y	0.354	8.719	0.213
z	0.048	0.213	6.579

<r²>	183.590
(<r²>)^1/2	13.550

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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