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	hartrees
Energy at 0K	-618.073486
Energy at 298.15K	-618.083329
Nuclear repulsion energy	232.622111

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3133	3023	17.56
2	A	3126	3016	21.26
3	A	3110	3001	27.72
4	A	3105	2996	27.59
5	A	3082	2974	9.39
6	A	3061	2954	3.41
7	A	3039	2933	19.30
8	A	3038	2931	23.82
9	A	3016	2911	18.45
10	A	1507	1454	4.45
11	A	1498	1445	7.11
12	A	1496	1444	0.52
13	A	1485	1433	5.64
14	A	1472	1421	0.50
15	A	1414	1365	4.50
16	A	1412	1362	2.01
17	A	1393	1344	0.33
18	A	1327	1280	8.63
19	A	1317	1271	12.71
20	A	1260	1215	17.22
21	A	1177	1136	8.80
22	A	1127	1088	2.72
23	A	1093	1054	3.15
24	A	1034	998	1.46
25	A	1005	970	8.02
26	A	971	937	6.51
27	A	848	818	8.57
28	A	796	768	11.33
29	A	605	583	26.50
30	A	457	441	1.36
31	A	384	371	2.74
32	A	323	311	1.43
33	A	248	240	0.14
34	A	230	222	0.07
35	A	212	205	1.19
36	A	114	110	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	-1.322	1.475	-0.007
H2	-1.494	1.492	-1.087
H3	-2.271	1.258	0.489
H4	-0.988	2.471	0.305
C5	-0.261	0.447	0.357
H6	-0.128	0.403	1.441
Cl7	-0.892	-1.224	-0.070
C8	1.081	0.691	-0.328
H9	1.356	1.733	-0.112
H10	0.940	0.625	-1.413
C11	2.210	-0.238	0.120
H12	2.380	-0.162	1.200
H13	1.978	-1.281	-0.110
H14	3.146	0.022	-0.383

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.0938	1.0921	1.0961	1.5217	2.1617	2.7342	2.5488	2.6931	2.7962	3.9282	4.2241	4.3012	4.7139
H2	1.0938		1.7729	1.7755	2.1675	3.0732	2.9628	2.8018	3.0216	2.6042	4.2628	4.7929	4.5496	4.9179
H3	1.0921	1.7729		1.7750	2.1711	2.4958	2.8939	3.4967	3.7071	3.7853	4.7386	4.9143	4.9860	5.6242
H4	1.0961	1.7755	1.7750		2.1515	2.5116	3.7158	2.8027	2.4934	3.1749	4.1958	4.3679	4.8012	4.8545
C5	1.5217	2.1675	2.1711	2.1515		1.0931	1.8368	1.5269	2.1188	2.1468	2.5755	2.8384	2.8670	3.5126
H6	2.1617	3.0732	2.4958	2.5116	1.0931		2.3483	2.1624	2.5268	3.0558	2.7611	2.5821	3.1113	3.7675
Cl7	2.7342	2.9628	2.8939	3.7158	1.8368	2.3483		2.7622	3.7150	2.9298	3.2611	3.6672	2.8715	4.2379
C8	2.5488	2.8018	3.4967	2.8027	1.5269	2.1624	2.7622		1.0989	1.0963	1.5290	2.1789	2.1767	2.1710
H9	2.6931	3.0216	3.7071	2.4934	2.1188	2.5268	3.7150	1.0989		1.7583	2.1603	2.5217	3.0768	2.4907
H10	2.7962	2.6042	3.7853	3.1749	2.1468	3.0558	2.9298	1.0963	1.7583		2.1702	3.0856	2.5311	2.5083
C11	3.9282	4.2628	4.7386	4.1958	2.5755	2.7611	3.2611	1.5290	2.1603	2.1702		1.0957	1.0928	1.0939
H12	4.2241	4.7929	4.9143	4.3679	2.8384	2.5821	3.6672	2.1789	2.5217	3.0856	1.0957		1.7695	1.7683
H13	4.3012	4.5496	4.9860	4.8012	2.8670	3.1113	2.8715	2.1767	3.0768	2.5311	1.0928	1.7695		1.7704
H14	4.7139	4.9179	5.6242	4.8545	3.5126	3.7675	4.2379	2.1710	2.4907	2.5083	1.0939	1.7683	1.7704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.453	C1	C5	Cl7	108.636
C1	C5	C8	113.451	H2	C1	H3	108.404
H2	C1	H4	108.338	H2	C1	C5	110.869
H3	C1	H4	108.418	H3	C1	C5	111.262
H4	C1	C5	109.468	C5	C8	H9	106.449
C5	C8	H10	108.742	C5	C8	C11	114.879
H6	C5	Cl7	103.628	H6	C5	C8	110.144
Cl7	C5	C8	110.065	C8	C11	H12	111.160
C8	C11	H13	111.159	C8	C11	H14	110.636
H9	C8	H10	106.451	H9	C8	C11	109.494
H10	C8	C11	110.429	H12	C11	H13	107.907
H12	C11	H14	107.719	H13	C11	H14	108.120

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

using model chemistry: B3LYP/6-31G(2df,p)

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	-0.382
2	H	0.135
3	H	0.135
4	H	0.121
5	C	0.038
6	H	0.125
7	Cl	-0.219
8	C	-0.157
9	H	0.104
10	H	0.115
11	C	-0.389
12	H	0.115
13	H	0.144
14	H	0.115

	x	y	z	Total
	0.848	2.060	0.358	2.256
CHELPG
AIM
ESP

	x	y	z
x	8.919	0.238	0.040
y	0.238	9.117	0.145
z	0.040	0.145	7.053

<r²>	182.862
(<r²>)^1/2	13.523

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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