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	hartrees
Energy at 0K	-618.021688
Energy at 298.15K	-618.031463
Nuclear repulsion energy	240.905496

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	3023	35.07
2	A	3059	2940	22.96
3	A	1477	1420	5.92
4	A	1395	1341	2.78
5	A	1160	1115	68.11
6	A	831	798	9.87
7	A	576	554	31.08
8	A	361	347	3.69
9	A	3162	3039	0.00
10	A	1430	1374	0.00
11	A	949	913	0.00
12	A	230	221	0.00
13	A	3165	3042	20.28
13	A	3165	3042	20.28
14	A	3141	3019	3.84
14	A	3141	3019	3.83
15	A	3053	2934	14.16
15	A	3053	2934	14.19
16	A	1461	1404	4.85
16	A	1461	1404	4.86
17	A	1446	1390	0.42
17	A	1446	1390	0.42
18	A	1375	1322	14.38
18	A	1375	1322	14.37
19	A	1259	1211	7.49
19	A	1259	1211	7.47
20	A	1033	993	0.06
20	A	1033	993	0.06
21	A	926	890	0.20
21	A	926	890	0.20
22	A	391	376	0.85
22	A	391	376	0.85
23	A	292	281	1.01
23	A	292	281	1.01
24	A	277	266	0.03
24	A	277	266	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.364
Cl2	0.000	0.000	1.476
C3	0.000	1.452	-0.808
C4	1.257	-0.726	-0.808
C5	-1.257	-0.726	-0.808
H6	0.000	1.499	-1.908
H7	1.298	-0.749	-1.908
H8	-1.298	-0.749	-1.908
H9	0.891	1.976	-0.440
H10	-0.891	1.976	-0.440
H11	1.266	-1.760	-0.440
H12	2.157	-0.217	-0.440
H13	-2.157	-0.217	-0.440
H14	-1.266	-1.760	-0.440

	C1	Cl2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.8409	1.5184	1.5184	1.5184	2.1517	2.1517	2.1517	2.1690	2.1690	2.1690	2.1690	2.1690	2.1690
Cl2	1.8409		2.7072	2.7072	2.7072	3.7017	3.7017	3.7017	2.8931	2.8931	2.8931	2.8931	2.8931	2.8931
C3	1.5184	2.7072		2.5150	2.5150	1.1008	2.7822	2.7822	1.0974	1.0974	3.4717	2.7517	2.7517	3.4717
C4	1.5184	2.7072	2.5150		2.5150	2.7822	1.1008	2.7822	2.7517	3.4717	1.0974	1.0974	3.4717	2.7517
C5	1.5184	2.7072	2.5150	2.5150		2.7822	2.7822	1.1008	3.4717	2.7517	2.7517	3.4717	1.0974	1.0974
H6	2.1517	3.7017	1.1008	2.7822	2.7822		2.5960	2.5960	1.7828	1.7828	3.7916	3.1227	3.1227	3.7916
H7	2.1517	3.7017	2.7822	1.1008	2.7822	2.5960		2.5960	3.1227	3.7916	1.7828	1.7828	3.7916	3.1227
H8	2.1517	3.7017	2.7822	2.7822	1.1008	2.5960	2.5960		3.7916	3.1227	3.1227	3.7916	1.7828	1.7828
H9	2.1690	2.8931	1.0974	2.7517	3.4717	1.7828	3.1227	3.7916		1.7817	3.7545	2.5320	3.7545	4.3137
H10	2.1690	2.8931	1.0974	3.4717	2.7517	1.7828	3.7916	3.1227	1.7817		4.3137	3.7545	2.5320	3.7545
H11	2.1690	2.8931	3.4717	1.0974	2.7517	3.7916	1.7828	3.1227	3.7545	4.3137		1.7817	3.7545	2.5320
H12	2.1690	2.8931	2.7517	1.0974	3.4717	3.1227	1.7828	3.7916	2.5320	3.7545	1.7817		4.3137	3.7545
H13	2.1690	2.8931	2.7517	3.4717	1.0974	3.1227	3.7916	1.7828	3.7545	2.5320	3.7545	4.3137		1.7817
H14	2.1690	2.8931	3.4717	2.7517	1.0974	3.7916	3.1227	1.7828	4.3137	3.7545	2.5320	3.7545	1.7817

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	109.437	C1	C3	H9	111.008
C1	C3	H10	111.008	C1	C4	H7	109.437
C1	C4	H11	111.008	C1	C4	H12	111.008
C1	C5	H8	109.437	C1	C5	H13	111.008
C1	C5	H14	111.008	Cl2	C1	C3	107.002
Cl2	C1	C4	107.002	Cl2	C1	C5	107.002
C3	C1	C4	111.824	C3	C1	C5	111.824
C4	C1	C5	111.824	H6	C3	H9	108.385
H6	C3	H10	108.385	H7	C4	H11	108.385
H7	C4	H12	108.385	H8	C5	H13	108.385
H8	C5	H14	108.385	H9	C3	H10	108.539
H11	C4	H12	108.539	H13	C5	H14	108.539

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

using model chemistry: B1B95/cc-pVDZ

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	-0.427
2	Cl	-0.127
3	C	0.069
4	C	0.069
5	C	0.069
6	H	0.033
7	H	0.033
8	H	0.033
9	H	0.041
10	H	0.041
11	H	0.041
12	H	0.041
13	H	0.041
14	H	0.041

<r²>	159.201
(<r²>)^1/2	12.617

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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