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	hartrees
Energy at 0K	-618.142468
Energy at 298.15K	-618.152335
HF Energy	-618.142468
Nuclear repulsion energy	239.562633

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3105	2997	37.17
2	A	3039	2934	32.68
3	A	1519	1466	7.57
4	A	1439	1390	2.04
5	A	1183	1142	68.48
6	A	806	779	12.49
7	A	557	538	34.28
8	A	369	356	6.60
9	A	3120	3012	0.00
10	A	1474	1423	0.00
11	A	981	947	0.00
12	A	233	225	0.00
13	A	3125	3017	26.60
13	A	3125	3017	26.61
14	A	3097	2990	5.99
14	A	3097	2990	5.98
15	A	3030	2925	11.81
15	A	3030	2925	11.80
16	A	1501	1449	7.04
16	A	1501	1449	7.04
17	A	1489	1438	0.26
17	A	1489	1438	0.26
18	A	1411	1362	13.33
18	A	1411	1362	13.33
19	A	1262	1218	8.77
19	A	1262	1218	8.77
20	A	1054	1018	0.01
20	A	1054	1018	0.01
21	A	934	901	0.00
21	A	934	901	0.00
22	A	407	393	0.68
22	A	407	393	0.68
23	A	299	288	0.84
23	A	299	288	0.84
24	A	283	273	0.09
24	A	283	273	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.376
Cl2	0.000	0.000	1.496
C3	0.000	1.458	-0.818
C4	1.263	-0.729	-0.818
C5	-1.263	-0.729	-0.818
H6	0.000	1.505	-1.911
H7	1.303	-0.752	-1.911
H8	-1.303	-0.752	-1.911
H9	0.885	1.980	-0.453
H10	-0.885	1.980	-0.453
H11	1.272	-1.756	-0.453
H12	2.157	-0.224	-0.453
H13	-2.157	-0.224	-0.453
H14	-1.272	-1.756	-0.453

	C1	Cl2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.8714	1.5235	1.5235	1.5235	2.1497	2.1497	2.1497	2.1697	2.1697	2.1697	2.1697	2.1697	2.1697
Cl2	1.8714		2.7347	2.7347	2.7347	3.7242	3.7242	3.7242	2.9151	2.9151	2.9151	2.9151	2.9151	2.9151
C3	1.5235	2.7347		2.5251	2.5251	1.0941	2.7888	2.7888	1.0901	1.0901	3.4757	2.7592	2.7592	3.4757
C4	1.5235	2.7347	2.5251		2.5251	2.7888	1.0941	2.7888	2.7592	3.4757	1.0901	1.0901	3.4757	2.7592
C5	1.5235	2.7347	2.5251	2.5251		2.7888	2.7888	1.0941	3.4757	2.7592	2.7592	3.4757	1.0901	1.0901
H6	2.1497	3.7242	1.0941	2.7888	2.7888		2.6060	2.6060	1.7707	1.7707	3.7917	3.1251	3.1251	3.7917
H7	2.1497	3.7242	2.7888	1.0941	2.7888	2.6060		2.6060	3.1251	3.7917	1.7707	1.7707	3.7917	3.1251
H8	2.1497	3.7242	2.7888	2.7888	1.0941	2.6060	2.6060		3.7917	3.1251	3.1251	3.7917	1.7707	1.7707
H9	2.1697	2.9151	1.0901	2.7592	3.4757	1.7707	3.1251	3.7917		1.7692	3.7557	2.5444	3.7557	4.3136
H10	2.1697	2.9151	1.0901	3.4757	2.7592	1.7707	3.7917	3.1251	1.7692		4.3136	3.7557	2.5444	3.7557
H11	2.1697	2.9151	3.4757	1.0901	2.7592	3.7917	1.7707	3.1251	3.7557	4.3136		1.7692	3.7557	2.5444
H12	2.1697	2.9151	2.7592	1.0901	3.4757	3.1251	1.7707	3.7917	2.5444	3.7557	1.7692		4.3136	3.7557
H13	2.1697	2.9151	2.7592	3.4757	1.0901	3.1251	3.7917	1.7707	3.7557	2.5444	3.7557	4.3136		1.7692
H14	2.1697	2.9151	3.4757	2.7592	1.0901	3.7917	3.1251	1.7707	4.3136	3.7557	2.5444	3.7557	1.7692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	109.321	C1	C3	H9	111.148
C1	C3	H10	111.148	C1	C4	H7	109.321
C1	C4	H11	111.148	C1	C4	H12	111.148
C1	C5	H8	109.321	C1	C5	H13	111.148
C1	C5	H14	111.148	Cl2	C1	C3	106.876
Cl2	C1	C4	106.876	Cl2	C1	C5	106.876
C3	C1	C4	111.937	C3	C1	C5	111.937
C4	C1	C5	111.937	H6	C3	H9	108.328
H6	C3	H10	108.328	H7	C4	H11	108.328
H7	C4	H12	108.328	H8	C5	H13	108.328
H8	C5	H14	108.328	H9	C3	H10	108.482
H11	C4	H12	108.482	H13	C5	H14	108.482

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

using model chemistry: B3LYP/TZVP

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	0.042
2	Cl	-0.179
3	C	-0.340
4	C	-0.340
5	C	-0.340
6	H	0.112
7	H	0.112
8	H	0.112
9	H	0.137
10	H	0.137
11	H	0.137
12	H	0.137
13	H	0.137
14	H	0.137

<r²>	161.550
(<r²>)^1/2	12.710

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

using model chemistry: B3LYP/TZVP

States and conformations

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