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	hartrees
Energy at 0K	-615.118696
Energy at 298.15K	-615.128610
Nuclear repulsion energy	231.725684

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3146	3027	20.00
2	A	3137	3018	21.50
3	A	3126	3007	21.65
4	A	3117	2999	22.17
5	A	3110	2991	2.18
6	A	3087	2970	1.88
7	A	3055	2939	10.94
8	A	3055	2938	26.21
9	A	3040	2924	12.28
10	A	1573	1513	8.03
11	A	1565	1505	11.82
12	A	1562	1503	2.37
13	A	1553	1494	9.28
14	A	1534	1476	2.38
15	A	1465	1410	1.76
16	A	1463	1408	18.94
17	A	1407	1353	0.32
18	A	1368	1316	8.19
19	A	1357	1305	8.03
20	A	1290	1241	16.97
21	A	1201	1155	7.87
22	A	1132	1089	2.35
23	A	1122	1080	4.89
24	A	1041	1002	12.82
25	A	1030	991	1.83
26	A	987	949	9.66
27	A	849	817	4.56
28	A	822	791	19.03
29	A	586	564	28.59
30	A	465	447	1.38
31	A	387	373	3.05
32	A	329	316	1.61
33	A	256	246	0.15
34	A	236	227	0.05
35	A	217	209	1.28
36	A	120	115	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	-1.336	1.477	-0.011
H2	-1.497	1.468	-1.093
H3	-2.282	1.252	0.488
H4	-1.007	2.480	0.290
C5	-0.260	0.457	0.372
H6	-0.121	0.420	1.455
Cl7	-0.883	-1.236	-0.070
C8	1.081	0.709	-0.334
H9	1.364	1.749	-0.117
H10	0.926	0.627	-1.416
C11	2.208	-0.237	0.121
H12	2.387	-0.136	1.198
H13	1.940	-1.276	-0.090
H14	3.140	-0.003	-0.405

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.0942	1.0930	1.0970	1.5317	2.1776	2.7513	2.5564	2.7152	2.7951	3.9391	4.2335	4.2798	4.7306
H2	1.0942		1.7784	1.7823	2.1677	3.0794	2.9551	2.7921	3.0353	2.5846	4.2552	4.7857	4.5104	4.9126
H3	1.0930	1.7784		1.7807	2.1763	2.5095	2.9085	3.5042	3.7288	3.7823	4.7450	4.9225	4.9547	5.6364
H4	1.0970	1.7823	1.7807		2.1583	2.5268	3.7351	2.8082	2.5143	3.1750	4.2132	4.3805	4.7892	4.8834
C5	1.5317	2.1677	2.1763	2.1583		1.0925	1.8571	1.5358	2.1317	2.1519	2.5758	2.8351	2.8378	3.5173
H6	2.1776	3.0794	2.5095	2.5268	1.0925		2.3768	2.1744	2.5381	3.0628	2.7637	2.5818	3.0839	3.7779
Cl7	2.7513	2.9551	2.9085	3.7351	1.8571	2.3768		2.7762	3.7360	2.9243	3.2539	3.6754	2.8227	4.2204
C8	2.5564	2.7921	3.5042	2.8082	1.5358	2.1744	2.7762		1.0994	1.0961	1.5404	2.1830	2.1766	2.1798
H9	2.7152	3.0353	3.7288	2.5143	2.1317	2.5381	3.7360	1.0994		1.7713	2.1714	2.5159	3.0796	2.5115
H10	2.7951	2.5846	3.7823	3.1750	2.1519	3.0628	2.9243	1.0961	1.7713		2.1799	3.0899	2.5314	2.5139
C11	3.9391	4.2552	4.7450	4.2132	2.5758	2.7637	3.2539	1.5404	2.1714	2.1799		1.0964	1.0936	1.0950
H12	4.2335	4.7857	4.9225	4.3805	2.8351	2.5818	3.6754	2.1830	2.5159	3.0899	1.0964		1.7770	1.7757
H13	4.2798	4.5104	4.9547	4.7892	2.8378	3.0839	2.8227	2.1766	3.0796	2.5314	1.0936	1.7770		1.7777
H14	4.7306	4.9126	5.6364	4.8834	3.5173	3.7779	4.2204	2.1798	2.5115	2.5139	1.0950	1.7757	1.7777

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.054	C1	C5	Cl7	108.175
C1	C5	C8	112.895	H2	C1	H3	108.801
H2	C1	H4	108.860	H2	C1	C5	110.166
H3	C1	H4	108.795	H3	C1	C5	110.915
H4	C1	C5	109.264	C5	C8	H9	106.812
C5	C8	H10	108.542	C5	C8	C11	113.725
H6	C5	Cl7	104.365	H6	C5	C8	110.512
Cl7	C5	C8	109.452	C8	C11	H12	110.645
C8	C11	H13	110.304	C8	C11	H14	110.466
H9	C8	H10	107.560	H9	C8	C11	109.551
H10	C8	C11	110.415	H12	C11	H13	108.471
H12	C11	H14	108.256	H13	C11	H14	108.631

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

using model chemistry: B3LYP/3-21G*

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	-0.541
2	H	0.211
3	H	0.214
4	H	0.198
5	C	-0.308
6	H	0.239
7	Cl	-0.091
8	C	-0.371
9	H	0.201
10	H	0.210
11	C	-0.557
12	H	0.186
13	H	0.218
14	H	0.191

	x	y	z	Total
	0.869	2.179	0.378	2.376
CHELPG
AIM
ESP

	x	y	z
x	7.817	0.380	0.056
y	0.380	8.358	0.241
z	0.056	0.241	6.203

<r²>	183.692
(<r²>)^1/2	13.553

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

using model chemistry: B3LYP/3-21G*

States and conformations

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