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	hartrees
Energy at 0K	-617.694047
Energy at 298.15K	-617.703952
HF Energy	-617.694047
Nuclear repulsion energy	241.043029

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	3002	36.31
2	A	3079	2926	21.96
3	A	1540	1464	8.22
4	A	1453	1381	4.05
5	A	1199	1139	71.99
6	A	841	799	11.52
7	A	591	561	31.85
8	A	375	356	4.05
9	A	3174	3016	0.00
10	A	1494	1420	0.00
11	A	981	932	0.00
12	A	241	229	0.00
13	A	3178	3020	22.15
13	A	3178	3020	22.16
14	A	3153	2996	4.35
14	A	3153	2996	4.35
15	A	3072	2919	12.50
15	A	3072	2919	12.50
16	A	1523	1448	6.19
16	A	1523	1448	6.20
17	A	1509	1434	0.72
17	A	1509	1434	0.72
18	A	1427	1356	16.53
18	A	1427	1356	16.54
19	A	1285	1221	7.34
19	A	1285	1221	7.34
20	A	1064	1011	0.02
20	A	1064	1011	0.02
21	A	949	902	0.47
21	A	949	902	0.47
22	A	406	386	0.58
22	A	406	386	0.58
23	A	302	287	0.91
23	A	302	287	0.91
24	A	291	276	0.08
24	A	291	276	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.357
Cl2	0.000	0.000	1.476
C3	0.000	1.453	-0.809
C4	1.258	-0.726	-0.809
C5	-1.258	-0.726	-0.809
H6	0.000	1.492	-1.905
H7	1.292	-0.746	-1.905
H8	-1.292	-0.746	-1.905
H9	0.888	1.978	-0.445
H10	-0.888	1.978	-0.445
H11	1.269	-1.758	-0.445
H12	2.157	-0.220	-0.445
H13	-2.157	-0.220	-0.445
H14	-1.269	-1.758	-0.445

	C1	Cl2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.8332	1.5212	1.5212	1.5212	2.1503	2.1503	2.1503	2.1695	2.1695	2.1695	2.1695	2.1695	2.1695
Cl2	1.8332		2.7076	2.7076	2.7076	3.6961	3.6961	3.6961	2.8964	2.8964	2.8964	2.8964	2.8964	2.8964
C3	1.5212	2.7076		2.5158	2.5158	1.0971	2.7760	2.7760	1.0939	1.0939	3.4710	2.7532	2.7532	3.4710
C4	1.5212	2.7076	2.5158		2.5158	2.7760	1.0971	2.7760	2.7532	3.4710	1.0939	1.0939	3.4710	2.7532
C5	1.5212	2.7076	2.5158	2.5158		2.7760	2.7760	1.0971	3.4710	2.7532	2.7532	3.4710	1.0939	1.0939
H6	2.1503	3.6961	1.0971	2.7760	2.7760		2.5846	2.5846	1.7768	1.7768	3.7822	3.1169	3.1169	3.7822
H7	2.1503	3.6961	2.7760	1.0971	2.7760	2.5846		2.5846	3.1169	3.7822	1.7768	1.7768	3.7822	3.1169
H8	2.1503	3.6961	2.7760	2.7760	1.0971	2.5846	2.5846		3.7822	3.1169	3.1169	3.7822	1.7768	1.7768
H9	2.1695	2.8964	1.0939	2.7532	3.4710	1.7768	3.1169	3.7822		1.7758	3.7546	2.5373	3.7546	4.3131
H10	2.1695	2.8964	1.0939	3.4710	2.7532	1.7768	3.7822	3.1169	1.7758		4.3131	3.7546	2.5373	3.7546
H11	2.1695	2.8964	3.4710	1.0939	2.7532	3.7822	1.7768	3.1169	3.7546	4.3131		1.7758	3.7546	2.5373
H12	2.1695	2.8964	2.7532	1.0939	3.4710	3.1169	1.7768	3.7822	2.5373	3.7546	1.7758		4.3131	3.7546
H13	2.1695	2.8964	2.7532	3.4710	1.0939	3.1169	3.7822	1.7768	3.7546	2.5373	3.7546	4.3131		1.7758
H14	2.1695	2.8964	3.4710	2.7532	1.0939	3.7822	3.1169	1.7768	4.3131	3.7546	2.5373	3.7546	1.7758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	109.353	C1	C3	H9	111.064
C1	C3	H10	111.064	C1	C4	H7	109.353
C1	C4	H11	111.064	C1	C4	H12	111.064
C1	C5	H8	109.353	C1	C5	H13	111.064
C1	C5	H14	111.064	Cl2	C1	C3	107.279
Cl2	C1	C4	107.279	Cl2	C1	C5	107.279
C3	C1	C4	111.572	C3	C1	C5	111.572
C4	C1	C5	111.572	H6	C3	H9	108.380
H6	C3	H10	108.380	H7	C4	H11	108.380
H7	C4	H12	108.380	H8	C5	H13	108.380
H8	C5	H14	108.380	H9	C3	H10	108.520
H11	C4	H12	108.520	H13	C5	H14	108.520

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

using model chemistry: PBE1PBE/6-31G*

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	-0.119
2	Cl	-0.087
3	C	-0.493
4	C	-0.493
5	C	-0.493
6	H	0.177
7	H	0.177
8	H	0.177
9	H	0.192
10	H	0.192
11	H	0.192
12	H	0.192
13	H	0.192
14	H	0.192

<r²>	159.137
(<r²>)^1/2	12.615

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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