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	hartrees
Energy at 0K	-42.954229
Energy at 298.15K	-42.963951
Nuclear repulsion energy	106.530504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3121	3014	73.32
2	A	3049	2944	44.74
3	A	1515	1463	8.00
4	A	1429	1380	2.35
5	A	1170	1130	91.06
6	A	808	781	13.39
7	A	555	536	37.01
8	A	358	346	5.41
9	A	3133	3026	0.00
10	A	1470	1419	0.00
11	A	962	929	0.00
12	A	236	228	0.00
13	A	3140	3032	45.34
13	A	3140	3032	45.39
14	A	3112	3005	8.70
14	A	3112	3005	8.71
15	A	3041	2937	19.88
15	A	3041	2937	19.88
16	A	1497	1446	5.70
16	A	1497	1446	5.70
17	A	1486	1435	0.61
17	A	1486	1435	0.61
18	A	1406	1357	10.66
18	A	1406	1357	10.67
19	A	1256	1213	10.74
19	A	1256	1213	10.74
20	A	1044	1008	0.09
20	A	1044	1008	0.09
21	A	925	893	0.48
21	A	925	893	0.48
22	A	392	378	0.31
22	A	392	378	0.31
23	A	290	280	0.75
23	A	290	280	0.75
24	A	279	270	0.10
24	A	279	270	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.078
Cl2	0.000	0.000	1.797
C3	0.000	1.474	-0.531
C4	1.277	-0.737	-0.531
C5	-1.277	-0.737	-0.531
H6	0.000	1.517	-1.637
H7	1.313	-0.758	-1.637
H8	-1.313	-0.758	-1.637
H9	0.895	2.002	-0.163
H10	-0.895	2.002	-0.163
H11	1.286	-1.776	-0.163
H12	2.181	-0.226	-0.163
H13	-2.181	-0.226	-0.163
H14	-1.286	-1.776	-0.163

	C1	Cl2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.8751	1.5425	1.5425	1.5425	2.1745	2.1745	2.1745	2.1941	2.1941	2.1941	2.1941	2.1941	2.1941
Cl2	1.8751		2.7559	2.7559	2.7559	3.7535	3.7535	3.7535	2.9405	2.9405	2.9405	2.9405	2.9405	2.9405
C3	1.5425	2.7559		2.5539	2.5539	1.1060	2.8164	2.8164	1.1019	1.1019	3.5147	2.7898	2.7898	3.5147
C4	1.5425	2.7559	2.5539		2.5539	2.8164	1.1060	2.8164	2.7898	3.5147	1.1019	1.1019	3.5147	2.7898
C5	1.5425	2.7559	2.5539	2.5539		2.8164	2.8164	1.1060	3.5147	2.7898	2.7898	3.5147	1.1019	1.1019
H6	2.1745	3.7535	1.1060	2.8164	2.8164		2.6269	2.6269	1.7911	1.7911	3.8295	3.1566	3.1566	3.8295
H7	2.1745	3.7535	2.8164	1.1060	2.8164	2.6269		2.6269	3.1566	3.8295	1.7911	1.7911	3.8295	3.1566
H8	2.1745	3.7535	2.8164	2.8164	1.1060	2.6269	2.6269		3.8295	3.1566	3.1566	3.8295	1.7911	1.7911
H9	2.1941	2.9405	1.1019	2.7898	3.5147	1.7911	3.1566	3.8295		1.7895	3.7974	2.5720	3.7974	4.3615
H10	2.1941	2.9405	1.1019	3.5147	2.7898	1.7911	3.8295	3.1566	1.7895		4.3615	3.7974	2.5720	3.7974
H11	2.1941	2.9405	3.5147	1.1019	2.7898	3.8295	1.7911	3.1566	3.7974	4.3615		1.7895	3.7974	2.5720
H12	2.1941	2.9405	2.7898	1.1019	3.5147	3.1566	1.7911	3.8295	2.5720	3.7974	1.7895		4.3615	3.7974
H13	2.1941	2.9405	2.7898	3.5147	1.1019	3.1566	3.8295	1.7911	3.7974	2.5720	3.7974	4.3615		1.7895
H14	2.1941	2.9405	3.5147	2.7898	1.1019	3.8295	3.1566	1.7911	4.3615	3.7974	2.5720	3.7974	1.7895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	109.268	C1	C3	H9	111.034
C1	C3	H10	111.034	C1	C4	H7	109.268
C1	C4	H11	111.034	C1	C4	H12	111.034
C1	C5	H8	109.268	C1	C5	H13	111.034
C1	C5	H14	111.034	Cl2	C1	C3	107.083
Cl2	C1	C4	107.083	Cl2	C1	C5	107.083
C3	C1	C4	111.750	C3	C1	C5	111.750
C4	C1	C5	111.750	H6	C3	H9	108.426
H6	C3	H10	108.426	H7	C4	H11	108.426
H7	C4	H12	108.426	H8	C5	H13	108.426
H8	C5	H14	108.426	H9	C3	H10	108.577
H11	C4	H12	108.577	H13	C5	H14	108.577

All results from a given calculation for CH₃CCl(CH₃)CH₃ (Propane, 2-chloro-2-methyl-)

using model chemistry: B3LYP/CEP-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	0.074
2	Cl	-0.201
3	C	-0.460
4	C	-0.460
5	C	-0.460
6	H	0.136
7	H	0.136
8	H	0.136
9	H	0.183
10	H	0.183
11	H	0.183
12	H	0.183
13	H	0.183
14	H	0.183

<r²>	120.563
(<r²>)^1/2	10.980

All results from a given calculation for CH3CCl(CH3)CH3 (Propane, 2-chloro-2-methyl-)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for CH₃CCl(CH₃)CH₃ (Propane, 2-chloro-2-methyl-)