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	hartrees
Energy at 0K	-41.814978
Energy at 298.15K	-41.825069
Nuclear repulsion energy	106.673203

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3250	2966	62.80
2	A	3158	2882	56.09
3	A	1650	1506	10.10
4	A	1577	1439	1.91
5	A	1290	1177	104.44
6	A	850	776	19.73
7	A	539	492	71.99
8	A	381	347	15.14
9	A	3270	2983	0.00
10	A	1606	1466	0.00
11	A	1082	987	0.00
12	A	230	209	0.00
13	A	3277	2991	47.50
13	A	3277	2991	47.50
14	A	3240	2956	10.99
14	A	3240	2956	10.99
15	A	3147	2871	18.80
15	A	3147	2871	18.80
16	A	1630	1488	8.19
16	A	1630	1488	8.19
17	A	1624	1482	0.79
17	A	1624	1482	0.79
18	A	1553	1417	16.07
18	A	1553	1417	16.07
19	A	1396	1274	9.47
19	A	1396	1274	9.47
20	A	1152	1051	0.03
20	A	1152	1051	0.03
21	A	1026	937	0.37
21	A	1026	937	0.37
22	A	424	387	1.20
22	A	424	387	1.20
23	A	306	279	1.73
23	A	306	279	1.73
24	A	287	262	0.00
24	A	287	262	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.114
Cl2	0.000	0.000	1.823
C3	0.000	1.474	-0.537
C4	1.276	-0.737	-0.537
C5	-1.276	-0.737	-0.537
H6	0.000	1.530	-1.624
H7	1.325	-0.765	-1.624
H8	-1.325	-0.765	-1.624
H9	0.879	1.987	-0.166
H10	-0.879	1.987	-0.166
H11	1.281	-1.755	-0.166
H12	2.160	-0.232	-0.166
H13	-2.160	-0.232	-0.166
H14	-1.281	-1.755	-0.166

	C1	Cl2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.9379	1.5332	1.5332	1.5332	2.1491	2.1491	2.1491	2.1731	2.1731	2.1731	2.1731	2.1731	2.1731
Cl2	1.9379		2.7825	2.7825	2.7825	3.7715	3.7715	3.7715	2.9456	2.9456	2.9456	2.9456	2.9456	2.9456
C3	1.5332	2.7825		2.5529	2.5529	1.0886	2.8195	2.8195	1.0834	1.0834	3.4932	2.7771	2.7771	3.4932
C4	1.5332	2.7825	2.5529		2.5529	2.8195	1.0886	2.8195	2.7771	3.4932	1.0834	1.0834	3.4932	2.7771
C5	1.5332	2.7825	2.5529	2.5529		2.8195	2.8195	1.0886	3.4932	2.7771	2.7771	3.4932	1.0834	1.0834
H6	2.1491	3.7715	1.0886	2.8195	2.8195		2.6497	2.6497	1.7630	1.7630	3.8151	3.1456	3.1456	3.8151
H7	2.1491	3.7715	2.8195	1.0886	2.8195	2.6497		2.6497	3.1456	3.8151	1.7630	1.7630	3.8151	3.1456
H8	2.1491	3.7715	2.8195	2.8195	1.0886	2.6497	2.6497		3.8151	3.1456	3.1456	3.8151	1.7630	1.7630
H9	2.1731	2.9456	1.0834	2.7771	3.4932	1.7630	3.1456	3.8151		1.7588	3.7628	2.5613	3.7628	4.3202
H10	2.1731	2.9456	1.0834	3.4932	2.7771	1.7630	3.8151	3.1456	1.7588		4.3202	3.7628	2.5613	3.7628
H11	2.1731	2.9456	3.4932	1.0834	2.7771	3.8151	1.7630	3.1456	3.7628	4.3202		1.7588	3.7628	2.5613
H12	2.1731	2.9456	2.7771	1.0834	3.4932	3.1456	1.7630	3.8151	2.5613	3.7628	1.7588		4.3202	3.7628
H13	2.1731	2.9456	2.7771	3.4932	1.0834	3.1456	3.8151	1.7630	3.7628	2.5613	3.7628	4.3202		1.7588
H14	2.1731	2.9456	3.4932	2.7771	1.0834	3.8151	3.1456	1.7630	4.3202	3.7628	2.5613	3.7628	1.7588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	108.927	C1	C3	H9	111.136
C1	C3	H10	111.136	C1	C4	H7	108.927
C1	C4	H11	111.136	C1	C4	H12	111.136
C1	C5	H8	108.927	C1	C5	H13	111.136
C1	C5	H14	111.136	Cl2	C1	C3	105.984
Cl2	C1	C4	105.984	Cl2	C1	C5	105.984
C3	C1	C4	112.722	C3	C1	C5	112.722
C4	C1	C5	112.722	H6	C3	H9	108.519
H6	C3	H10	108.519	H7	C4	H11	108.519
H7	C4	H12	108.519	H8	C5	H13	108.519
H8	C5	H14	108.519	H9	C3	H10	108.530
H11	C4	H12	108.530	H13	C5	H14	108.530

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

using model chemistry: HF/CEP-121G

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	-0.051
2	Cl	-0.155
3	C	-0.428
4	C	-0.428
5	C	-0.428
6	H	0.149
7	H	0.149
8	H	0.149
9	H	0.174
10	H	0.174
11	H	0.174
12	H	0.174
13	H	0.174
14	H	0.174

<r²>	121.661
(<r²>)^1/2	11.030

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

using model chemistry: HF/CEP-121G

States and conformations

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