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	hartrees
Energy at 0K	-614.573370
Energy at 298.15K	-614.583134
Nuclear repulsion energy	236.487884

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3063	3035	21.12
2	A	2986	2959	21.89
3	A	1528	1515	11.81
4	A	1427	1414	4.23
5	A	1176	1165	86.63
6	A	795	788	11.44
7	A	535	530	32.22
8	A	353	350	7.33
9	A	3082	3054	0.00
10	A	1481	1467	0.00
11	A	985	976	0.00
12	A	246	244	0.00
13	A	3087	3059	16.98
13	A	3087	3059	16.98
14	A	3056	3028	4.67
14	A	3056	3028	4.68
15	A	2978	2951	6.79
15	A	2978	2951	6.80
16	A	1511	1497	8.13
16	A	1511	1497	8.13
17	A	1497	1483	1.20
17	A	1497	1483	1.20
18	A	1402	1389	24.53
18	A	1402	1389	24.53
19	A	1254	1243	18.97
19	A	1254	1243	18.97
20	A	1047	1038	0.01
20	A	1047	1038	0.01
21	A	929	920	0.28
21	A	929	920	0.28
22	A	391	387	0.38
22	A	391	387	0.38
23	A	289	287	1.39
23	A	289	287	1.39
24	A	281	278	0.17
24	A	281	278	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.413
Cl2	0.000	0.000	1.525
C3	0.000	1.471	-0.831
C4	1.274	-0.736	-0.831
C5	-1.274	-0.736	-0.831
H6	0.000	1.529	-1.936
H7	1.324	-0.765	-1.936
H8	-1.324	-0.765	-1.936
H9	0.898	1.983	-0.447
H10	-0.898	1.983	-0.447
H11	1.268	-1.769	-0.447
H12	2.166	-0.214	-0.447
H13	-2.166	-0.214	-0.447
H14	-1.268	-1.769	-0.447

	C1	Cl2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.9381	1.5295	1.5295	1.5295	2.1582	2.1582	2.1582	2.1768	2.1768	2.1768	2.1768	2.1768	2.1768
Cl2	1.9381		2.7775	2.7775	2.7775	3.7839	3.7839	3.7839	2.9369	2.9369	2.9369	2.9369	2.9369	2.9369
C3	1.5295	2.7775		2.5485	2.5485	1.1070	2.8240	2.8240	1.1022	1.1022	3.5007	2.7713	2.7713	3.5007
C4	1.5295	2.7775	2.5485		2.5485	2.8240	1.1070	2.8240	2.7713	3.5007	1.1022	1.1022	3.5007	2.7713
C5	1.5295	2.7775	2.5485	2.5485		2.8240	2.8240	1.1070	3.5007	2.7713	2.7713	3.5007	1.1022	1.1022
H6	2.1582	3.7839	1.1070	2.8240	2.8240		2.6483	2.6483	1.7973	1.7973	3.8344	3.1542	3.1542	3.8344
H7	2.1582	3.7839	2.8240	1.1070	2.8240	2.6483		2.6483	3.1542	3.8344	1.7973	1.7973	3.8344	3.1542
H8	2.1582	3.7839	2.8240	2.8240	1.1070	2.6483	2.6483		3.8344	3.1542	3.1542	3.8344	1.7973	1.7973
H9	2.1768	2.9369	1.1022	2.7713	3.5007	1.7973	3.1542	3.8344		1.7952	3.7699	2.5368	3.7699	4.3320
H10	2.1768	2.9369	1.1022	3.5007	2.7713	1.7973	3.8344	3.1542	1.7952		4.3320	3.7699	2.5368	3.7699
H11	2.1768	2.9369	3.5007	1.1022	2.7713	3.8344	1.7973	3.1542	3.7699	4.3320		1.7952	3.7699	2.5368
H12	2.1768	2.9369	2.7713	1.1022	3.5007	3.1542	1.7973	3.8344	2.5368	3.7699	1.7952		4.3320	3.7699
H13	2.1768	2.9369	2.7713	3.5007	1.1022	3.1542	3.8344	1.7973	3.7699	2.5368	3.7699	4.3320		1.7952
H14	2.1768	2.9369	3.5007	2.7713	1.1022	3.8344	3.1542	1.7973	4.3320	3.7699	2.5368	3.7699	1.7952

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	108.831	C1	C3	H9	110.567
C1	C3	H10	110.567	C1	C4	H7	108.831
C1	C4	H11	110.567	C1	C4	H12	110.567
C1	C5	H8	108.831	C1	C5	H13	110.567
C1	C5	H14	110.567	Cl2	C1	C3	105.846
Cl2	C1	C4	105.846	Cl2	C1	C5	105.846
C3	C1	C4	112.840	C3	C1	C5	112.840
C4	C1	C5	112.840	H6	C3	H9	108.892
H6	C3	H10	108.892	H7	C4	H11	108.892
H7	C4	H12	108.892	H8	C5	H13	108.892
H8	C5	H14	108.892	H9	C3	H10	109.055
H11	C4	H12	109.055	H13	C5	H14	109.055

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

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	C	-0.297
2	Cl	-0.068
3	C	-0.542
4	C	-0.542
5	C	-0.542
6	H	0.211
7	H	0.211
8	H	0.211
9	H	0.226
10	H	0.226
11	H	0.226
12	H	0.226
13	H	0.226
14	H	0.226

<r²>	164.660
(<r²>)^1/2	12.832

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

using model chemistry: PBEPBE/3-21G

States and conformations

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