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	hartrees
Energy at 0K	-618.155200
Energy at 298.15K	-618.165064
Nuclear repulsion energy	232.914974

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3118	3014	21.02
2	A	3109	3005	23.55
3	A	3095	2992	33.80
4	A	3089	2986	28.95
5	A	3075	2973	3.76
6	A	3049	2947	6.50
7	A	3031	2930	23.11
8	A	3030	2929	24.95
9	A	3009	2909	18.54
10	A	1509	1459	6.05
11	A	1500	1450	9.24
12	A	1499	1449	0.82
13	A	1488	1438	8.73
14	A	1476	1427	0.85
15	A	1419	1372	6.97
16	A	1416	1369	3.64
17	A	1396	1349	0.62
18	A	1333	1289	4.59
19	A	1320	1276	11.82
20	A	1261	1219	14.90
21	A	1179	1139	8.14
22	A	1126	1088	2.40
23	A	1095	1058	3.79
24	A	1031	996	1.17
25	A	1009	975	7.55
26	A	973	941	7.36
27	A	847	818	7.90
28	A	798	772	11.57
29	A	596	576	26.05
30	A	459	444	1.33
31	A	385	372	2.98
32	A	323	312	1.47
33	A	247	239	0.14
34	A	231	223	0.06
35	A	211	204	1.13
36	A	114	110	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	-1.309	1.482	-0.007
H2	-1.483	1.498	-1.083
H3	-2.254	1.273	0.490
H4	-0.969	2.474	0.302
C5	-0.256	0.451	0.356
H6	-0.124	0.404	1.435
Cl7	-0.901	-1.220	-0.069
C8	1.084	0.683	-0.328
H9	1.364	1.720	-0.118
H10	0.942	0.613	-1.410
C11	2.207	-0.247	0.121
H12	2.378	-0.168	1.196
H13	1.973	-1.286	-0.106
H14	3.140	0.007	-0.382

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.0901	1.0884	1.0926	1.5171	2.1549	2.7333	2.5427	2.6858	2.7907	3.9196	4.2142	4.2941	4.7021
H2	1.0901		1.7667	1.7695	2.1610	3.0632	2.9591	2.7964	3.0138	2.6018	4.2551	4.7826	4.5438	4.9077
H3	1.0884	1.7667		1.7684	2.1642	2.4863	2.8911	3.4869	3.6962	3.7762	4.7270	4.9017	4.9768	5.6091
H4	1.0926	1.7695	1.7684		2.1454	2.5061	3.7129	2.7963	2.4879	3.1691	4.1860	4.3569	4.7914	4.8417
C5	1.5171	2.1610	2.1642	2.1454		1.0888	1.8407	1.5224	2.1126	2.1399	2.5710	2.8335	2.8635	3.5043
H6	2.1549	3.0632	2.4863	2.5061	1.0888		2.3465	2.1560	2.5223	3.0455	2.7546	2.5779	3.1036	3.7578
Cl7	2.7333	2.9591	2.8911	3.7129	1.8407	2.3465		2.7617	3.7122	2.9250	3.2622	3.6685	2.8748	4.2350
C8	2.5427	2.7964	3.4869	2.7963	1.5224	2.1560	2.7617		1.0952	1.0926	1.5256	2.1733	2.1716	2.1655
H9	2.6858	3.0138	3.6962	2.4879	2.1126	2.5223	3.7122	1.0952		1.7523	2.1534	2.5144	3.0674	2.4820
H10	2.7907	2.6018	3.7762	3.1691	2.1399	3.0455	2.9250	1.0926	1.7523		2.1635	3.0760	2.5236	2.5009
C11	3.9196	4.2551	4.7270	4.1860	2.5710	2.7546	3.2622	1.5256	2.1534	2.1635		1.0919	1.0891	1.0903
H12	4.2142	4.7826	4.9017	4.3569	2.8335	2.5779	3.6685	2.1733	2.5144	3.0760	1.0919		1.7634	1.7620
H13	4.2941	4.5438	4.9768	4.7914	2.8635	3.1036	2.8748	2.1716	3.0674	2.5236	1.0891	1.7634		1.7638
H14	4.7021	4.9077	5.6091	4.8417	3.5043	3.7578	4.2350	2.1655	2.4820	2.5009	1.0903	1.7620	1.7638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.491	C1	C5	Cl7	108.600
C1	C5	C8	113.552	H2	C1	H3	108.387
H2	C1	H4	108.332	H2	C1	C5	110.904
H3	C1	H4	108.359	H3	C1	C5	111.259
H4	C1	C5	109.515	C5	C8	H9	106.477
C5	C8	H10	108.722	C5	C8	C11	115.023
H6	C5	Cl7	103.454	H6	C5	C8	110.206
Cl7	C5	C8	110.047	C8	C11	H12	111.179
C8	C11	H13	111.217	C8	C11	H14	110.650
H9	C8	H10	106.446	H9	C8	C11	109.406
H10	C8	C11	110.362	H12	C11	H13	107.908
H12	C11	H14	107.691	H13	C11	H14	108.053

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

using model chemistry: B3LYP/cc-pVTZ

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	ESP
1	C	-0.274	-0.405
2	H	0.103	0.117
3	H	0.112	0.126
4	H	0.093	0.115
5	C	-0.001	0.113
6	H	0.122	0.085
7	Cl	-0.207	-0.216
8	C	-0.135	0.088
9	H	0.091	0.016
10	H	0.098	0.026
11	C	-0.301	-0.272
12	H	0.087	0.062
13	H	0.111	0.070
14	H	0.099	0.076

	x	y	z	Total
	0.850	2.042	0.364	2.242
CHELPG
AIM
ESP	0.869	2.113	0.415	2.322

	x	y	z
x	9.854	0.149	0.058
y	0.149	10.005	0.128
z	0.058	0.128	7.728

<r²>	182.986
(<r²>)^1/2	13.527

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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