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	hartrees
Energy at 0K	-616.046423
Energy at 298.15K	-616.056125
Nuclear repulsion energy	241.799089

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3084	3050	10.88
2	A	3066	3032	21.41
3	A	3061	3027	2.18
4	A	2974	2942	15.65
5	A	2969	2937	9.40
6	A	1409	1394	8.41
7	A	1394	1379	3.50
8	A	1372	1357	1.09
9	A	1330	1315	7.89
10	A	1316	1301	35.32
11	A	1227	1213	2.63
12	A	1119	1107	67.14
13	A	997	986	0.45
14	A	897	888	0.72
15	A	836	826	5.88
16	A	580	574	25.75
17	A	388	384	0.73
18	A	362	358	3.58
19	A	291	287	1.11
20	A	280	277	0.08
21	A	3084	3050	11.00
22	A	3082	3048	0.04
23	A	3062	3028	1.94
24	A	2970	2937	9.46
25	A	1394	1379	3.62
26	A	1372	1357	0.93
27	A	1353	1338	0.00
28	A	1315	1300	35.14
29	A	1228	1215	2.75
30	A	998	987	0.46
31	A	907	897	0.00
32	A	899	889	0.72
33	A	388	384	0.73
34	A	291	288	1.05
35	A	280	277	0.13
36	A	228	226	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.360	0.000	0.000
Cl2	-1.469	-0.000	0.000
C3	0.804	1.441	0.000
C4	0.804	-0.720	1.248
C5	0.804	-0.720	-1.248
H6	1.915	1.486	0.000
H7	1.915	-0.746	1.286
H8	1.915	-0.746	-1.286
H9	0.433	1.972	0.900
H10	0.433	1.972	-0.900
H11	0.430	-1.764	1.258
H12	0.434	-0.205	2.157
H13	0.434	-0.205	-2.157
H14	0.430	-1.764	-1.258

	C1	Cl2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.8290	1.5076	1.5075	1.5075	2.1507	2.1506	2.1506	2.1683	2.1683	2.1679	2.1680	2.1680	2.1679
Cl2	1.8290		2.6910	2.6907	2.6907	3.6957	3.6954	3.6954	2.8831	2.8831	2.8811	2.8838	2.8838	2.8811
C3	1.5076	2.6910		2.4956	2.4956	1.1119	2.7691	2.7691	1.1086	1.1086	3.4633	2.7384	2.7384	3.4633
C4	1.5075	2.6907	2.4956		2.4953	2.7678	1.1118	2.7662	2.7397	3.4635	1.1085	1.1085	3.4632	2.7398
C5	1.5075	2.6907	2.4956	2.4953		2.7678	2.7662	1.1118	3.4635	2.7397	2.7398	3.4632	1.1085	1.1085
H6	2.1507	3.6957	1.1119	2.7678	2.7678		2.5757	2.5757	1.8006	1.8006	3.7883	3.1154	3.1154	3.7883
H7	2.1506	3.6954	2.7691	1.1118	2.7662	2.5757		2.5712	3.1191	3.7889	1.8003	1.8007	3.7861	3.1161
H8	2.1506	3.6954	2.7691	2.7662	1.1118	2.5757	2.5712		3.7889	3.1191	3.1161	3.7861	1.8007	1.8003
H9	2.1683	2.8831	1.1086	2.7397	3.4635	1.8006	3.1191	3.7889		1.7994	3.7529	2.5138	3.7526	4.3141
H10	2.1683	2.8831	1.1086	3.4635	2.7397	1.8006	3.7889	3.1191	1.7994		4.3141	3.7526	2.5138	3.7529
H11	2.1679	2.8811	3.4633	1.1085	2.7398	3.7883	1.8003	3.1161	3.7529	4.3141		1.7996	3.7539	2.5158
H12	2.1680	2.8838	2.7384	1.1085	3.4632	3.1154	1.8007	3.7861	2.5138	3.7526	1.7996		4.3139	3.7539
H13	2.1680	2.8838	2.7384	3.4632	1.1085	3.1154	3.7861	1.8007	3.7526	2.5138	3.7539	4.3139		1.7996
H14	2.1679	2.8811	3.4633	2.7398	1.1085	3.7883	3.1161	1.8003	4.3141	3.7529	2.5158	3.7539	1.7996

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	109.454	C1	C3	H9	111.035
C1	C3	H10	111.035	C1	C4	H7	109.456
C1	C4	H11	111.011	C1	C4	H12	111.018
C1	C5	H8	109.456	C1	C5	H13	111.018
C1	C5	H14	111.011	Cl2	C1	C3	107.122
Cl2	C1	C4	107.110	Cl2	C1	C5	107.110
C3	C1	C4	111.728	C3	C1	C5	111.728
C4	C1	C5	111.711	H6	C3	H9	108.368
H6	C3	H10	108.368	H7	C4	H11	108.355
H7	C4	H12	108.394	H8	C5	H13	108.394
H8	C5	H14	108.355	H9	C3	H10	108.501
H11	C4	H12	108.528	H13	C5	H14	108.528

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

using model chemistry: LSDA/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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Number	Element	Mulliken
1	C	-0.384
2	Cl	-0.100
3	C	-0.050
4	C	-0.050
5	C	-0.050
6	H	0.066
7	H	0.066
8	H	0.066
9	H	0.073
10	H	0.073
11	H	0.073
12	H	0.073
13	H	0.073
14	H	0.073

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/cc-pVDZ

States and conformations

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