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	hartrees
Energy at 0K	-618.094664
Energy at 298.15K	-618.104577
Nuclear repulsion energy	233.909074

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3155	3018	18.64
2	A	3145	3009	23.32
3	A	3134	2998	29.92
4	A	3129	2994	27.21
5	A	3105	2971	10.36
6	A	3084	2951	2.63
7	A	3057	2925	10.76
8	A	3057	2925	35.57
9	A	3042	2911	17.45
10	A	1509	1444	7.54
11	A	1500	1435	12.68
12	A	1498	1433	0.68
13	A	1488	1423	9.83
14	A	1474	1410	1.10
15	A	1419	1357	4.10
16	A	1415	1354	10.57
17	A	1400	1339	0.57
18	A	1330	1272	19.61
19	A	1322	1265	2.96
20	A	1271	1216	13.32
21	A	1186	1134	8.13
22	A	1142	1093	1.94
23	A	1102	1054	5.11
24	A	1054	1008	2.23
25	A	1010	967	11.14
26	A	977	935	7.48
27	A	862	825	9.36
28	A	800	765	12.28
29	A	623	596	26.60
30	A	462	442	1.38
31	A	389	372	2.40
32	A	327	313	1.14
33	A	253	242	0.17
34	A	233	223	0.05
35	A	213	204	0.92
36	A	115	110	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	-1.318	1.464	-0.006
H2	-1.490	1.478	-1.084
H3	-2.263	1.248	0.492
H4	-0.984	2.459	0.304
C5	-0.261	0.442	0.355
H6	-0.125	0.399	1.437
Cl7	-0.884	-1.217	-0.069
C8	1.072	0.686	-0.329
H9	1.343	1.728	-0.122
H10	0.928	0.612	-1.412
C11	2.199	-0.231	0.121
H12	2.371	-0.145	1.198
H13	1.970	-1.275	-0.099
H14	3.131	0.024	-0.386

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.0917	1.0900	1.0937	1.5135	2.1537	2.7166	2.5342	2.6760	2.7830	3.9056	4.2007	4.2799	4.6911
H2	1.0917		1.7698	1.7725	2.1574	3.0631	2.9429	2.7862	3.0020	2.5894	4.2404	4.7697	4.5301	4.8943
H3	1.0900	1.7698		1.7707	2.1622	2.4872	2.8797	3.4807	3.6891	3.7696	4.7151	4.8906	4.9631	5.6002
H4	1.0937	1.7725	1.7707		2.1431	2.5029	3.6960	2.7882	2.4762	3.1640	4.1715	4.3406	4.7781	4.8312
C5	1.5135	2.1574	2.1622	2.1431		1.0914	1.8222	1.5189	2.1109	2.1367	2.5612	2.8259	2.8517	3.4973
H6	2.1537	3.0631	2.4872	2.5029	1.0914		2.3365	2.1533	2.5204	3.0447	2.7438	2.5663	3.0905	3.7505
Cl7	2.7166	2.9429	2.8797	3.6960	1.8222	2.3365		2.7418	3.6929	2.9035	3.2423	3.6544	2.8549	4.2143
C8	2.5342	2.7862	3.4807	2.7882	1.5189	2.1533	2.7418		1.0965	1.0944	1.5208	2.1701	2.1688	2.1630
H9	2.6760	3.0020	3.6891	2.4762	2.1109	2.5204	3.6929	1.0965		1.7553	2.1520	2.5117	3.0680	2.4843
H10	2.7830	2.5894	3.7696	3.1640	2.1367	3.0447	2.9035	1.0944	1.7553		2.1623	3.0764	2.5237	2.4999
C11	3.9056	4.2404	4.7151	4.1715	2.5612	2.7438	3.2423	1.5208	2.1520	2.1623		1.0933	1.0909	1.0916
H12	4.2007	4.7697	4.8906	4.3406	2.8259	2.5663	3.6544	2.1701	2.5117	3.0764	1.0933		1.7659	1.7645
H13	4.2799	4.5301	4.9631	4.7781	2.8517	3.0905	2.8549	2.1688	3.0680	2.5237	1.0909	1.7659		1.7654
H14	4.6911	4.8943	5.6002	4.8312	3.4973	3.7505	4.2143	2.1630	2.4843	2.4999	1.0916	1.7645	1.7654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.494	C1	C5	Cl7	108.703
C1	C5	C8	113.376	H2	C1	H3	108.435
H2	C1	H4	108.401	H2	C1	C5	110.772
H3	C1	H4	108.371	H3	C1	C5	111.264
H4	C1	C5	109.519	C5	C8	H9	106.507
C5	C8	H10	108.601	C5	C8	C11	114.823
H6	C5	Cl7	103.781	H6	C5	C8	110.083
Cl7	C5	C8	109.962	C8	C11	H12	111.175
C8	C11	H13	111.216	C8	C11	H14	110.711
H9	C8	H10	106.483	H9	C8	C11	109.548
H10	C8	C11	110.487	H12	C11	H13	107.896
H12	C11	H14	107.718	H13	C11	H14	107.978

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

using model chemistry: mPW1PW91/6-311G**

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	-0.276
2	H	0.140
3	H	0.148
4	H	0.126
5	C	-0.327
6	H	0.190
7	Cl	-0.112
8	C	-0.240
9	H	0.132
10	H	0.147
11	C	-0.318
12	H	0.117
13	H	0.146
14	H	0.126

	x	y	z	Total
	0.919	2.149	0.368	2.366
CHELPG
AIM
ESP

	x	y	z
x	8.996	0.278	0.055
y	0.278	9.428	0.201
z	0.055	0.201	7.008

<r²>	181.361
(<r²>)^1/2	13.467

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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