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	hartrees
Energy at 0K	-613.580258
Energy at 298.15K	-613.590290
HF Energy	-613.162990
Nuclear repulsion energy	236.707629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3161	3018	23.27
2	A	3085	2945	18.21
3	A	1609	1536	10.67
4	A	1511	1442	2.07
5	A	1255	1198	72.02
6	A	817	780	11.96
7	A	563	537	24.69
8	A	367	350	4.12
9	A	3176	3032	0.00
10	A	1572	1501	0.00
11	A	1047	999	0.00
12	A	266	254	0.00
13	A	3181	3036	18.14
13	A	3181	3036	18.14
14	A	3156	3012	4.31
14	A	3156	3012	4.31
15	A	3079	2939	7.23
15	A	3079	2939	7.23
16	A	1594	1522	7.54
16	A	1594	1522	7.54
17	A	1584	1512	0.97
17	A	1584	1512	0.97
18	A	1487	1420	14.69
18	A	1487	1420	14.69
19	A	1310	1250	11.26
19	A	1310	1250	11.26
20	A	1105	1055	0.12
20	A	1105	1055	0.12
21	A	969	925	0.23
21	A	969	925	0.23
22	A	410	391	0.36
22	A	410	391	0.36
23	A	304	290	0.71
23	A	304	290	0.71
24	A	298	284	0.44
24	A	298	284	0.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.402
Cl2	0.000	0.000	1.528
C3	0.000	1.471	-0.835
C4	1.274	-0.735	-0.835
C5	-1.274	-0.735	-0.835
H6	0.000	1.516	-1.932
H7	1.313	-0.758	-1.932
H8	-1.313	-0.758	-1.932
H9	0.890	1.981	-0.456
H10	-0.890	1.981	-0.456
H11	1.270	-1.762	-0.456
H12	2.161	-0.219	-0.456
H13	-2.161	-0.219	-0.456
H14	-1.270	-1.762	-0.456

	C1	Cl2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.9297	1.5332	1.5332	1.5332	2.1538	2.1538	2.1538	2.1726	2.1726	2.1726	2.1726	2.1726	2.1726
Cl2	1.9297		2.7834	2.7834	2.7834	3.7772	3.7772	3.7772	2.9418	2.9418	2.9418	2.9418	2.9418	2.9418
C3	1.5332	2.7834		2.5473	2.5473	1.0974	2.8095	2.8095	1.0939	1.0939	3.4935	2.7693	2.7693	3.4935
C4	1.5332	2.7834	2.5473		2.5473	2.8095	1.0974	2.8095	2.7693	3.4935	1.0939	1.0939	3.4935	2.7693
C5	1.5332	2.7834	2.5473	2.5473		2.8095	2.8095	1.0974	3.4935	2.7693	2.7693	3.4935	1.0939	1.0939
H6	2.1538	3.7772	1.0974	2.8095	2.8095		2.6259	2.6259	1.7847	1.7847	3.8122	3.1396	3.1396	3.8122
H7	2.1538	3.7772	2.8095	1.0974	2.8095	2.6259		2.6259	3.1396	3.8122	1.7847	1.7847	3.8122	3.1396
H8	2.1538	3.7772	2.8095	2.8095	1.0974	2.6259	2.6259		3.8122	3.1396	3.1396	3.8122	1.7847	1.7847
H9	2.1726	2.9418	1.0939	2.7693	3.4935	1.7847	3.1396	3.8122		1.7806	3.7618	2.5409	3.7618	4.3215
H10	2.1726	2.9418	1.0939	3.4935	2.7693	1.7847	3.8122	3.1396	1.7806		4.3215	3.7618	2.5409	3.7618
H11	2.1726	2.9418	3.4935	1.0939	2.7693	3.8122	1.7847	3.1396	3.7618	4.3215		1.7806	3.7618	2.5409
H12	2.1726	2.9418	2.7693	1.0939	3.4935	3.1396	1.7847	3.8122	2.5409	3.7618	1.7806		4.3215	3.7618
H13	2.1726	2.9418	2.7693	3.4935	1.0939	3.1396	3.8122	1.7847	3.7618	2.5409	3.7618	4.3215		1.7806
H14	2.1726	2.9418	3.4935	2.7693	1.0939	3.8122	3.1396	1.7847	4.3215	3.7618	2.5409	3.7618	1.7806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	108.788	C1	C3	H9	110.465
C1	C3	H10	110.465	C1	C4	H7	108.788
C1	C4	H11	110.465	C1	C4	H12	110.465
C1	C5	H8	108.788	C1	C5	H13	110.465
C1	C5	H14	110.465	Cl2	C1	C3	106.419
Cl2	C1	C4	106.419	Cl2	C1	C5	106.419
C3	C1	C4	112.344	C3	C1	C5	112.344
C4	C1	C5	112.344	H6	C3	H9	109.070
H6	C3	H10	109.070	H7	C4	H11	109.070
H7	C4	H12	109.070	H8	C5	H13	109.070
H8	C5	H14	109.070	H9	C3	H10	108.955
H11	C4	H12	108.955	H13	C5	H14	108.955

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

using model chemistry: MP2/3-21G

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	ESP
1	C	-0.267	0.431
2	Cl	-0.072	-0.267
3	C	-0.488	-0.517
4	C	-0.488	-0.475
5	C	-0.488	-0.517
6	H	0.190	0.153
7	H	0.190	0.143
8	H	0.190	0.153
9	H	0.206	0.153
10	H	0.206	0.153
11	H	0.206	0.141
12	H	0.206	0.142
13	H	0.206	0.153
14	H	0.206	0.153

	x	y	z	Total
	0.000	0.000	-2.783	2.783
CHELPG
AIM
ESP	0.008	0.001	-2.864	2.864

<r²>	165.300
(<r²>)^1/2	12.857

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

using model chemistry: MP2/3-21G

States and conformations

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