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	hartrees
Energy at 0K	-577.787633
Energy at 298.15K	-577.795435
HF Energy	-577.199181
Nuclear repulsion energy	165.758977

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3209	3050	16.42	67.09	0.64	0.78
2	A'	3192	3034	29.10	111.51	0.74	0.85
3	A'	3137	2981	8.94	118.72	0.35	0.52
4	A'	3091	2937	15.88	236.72	0.01	0.02
5	A'	1506	1431	7.00	1.92	0.74	0.85
6	A'	1492	1418	7.60	17.68	0.75	0.86
7	A'	1416	1345	5.32	1.26	0.75	0.85
8	A'	1301	1237	31.66	6.91	0.75	0.86
9	A'	1195	1136	13.88	1.27	0.55	0.71
10	A'	1089	1035	12.07	4.42	0.49	0.66
11	A'	931	885	8.00	7.57	0.58	0.73
12	A'	667	634	20.11	13.06	0.24	0.39
13	A'	427	406	1.53	1.27	0.21	0.35
14	A'	343	326	0.94	1.09	0.64	0.78
15	A'	290	276	0.14	0.09	0.73	0.84
16	A"	3206	3047	9.54	43.52	0.75	0.86
17	A"	3187	3029	0.95	12.68	0.75	0.86
18	A"	3088	2935	12.77	1.31	0.75	0.86
19	A"	1485	1411	0.41	16.45	0.75	0.86
20	A"	1480	1407	1.43	7.92	0.75	0.86
21	A"	1407	1338	10.83	1.26	0.75	0.86
22	A"	1361	1293	0.84	2.05	0.75	0.86
23	A"	1175	1117	2.20	3.79	0.75	0.86
24	A"	962	914	0.00	1.73	0.75	0.86
25	A"	938	892	1.06	0.05	0.75	0.86
26	A"	331	314	1.69	1.67	0.75	0.86
27	A"	258	245	0.03	0.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.887	1.016	0.000
C2	0.568	-0.061	0.000
C3	0.568	-0.902	1.268
C4	0.568	-0.902	-1.268
H5	1.429	0.626	0.000
H6	1.472	-1.533	1.292
H7	1.472	-1.533	-1.292
H8	0.558	-0.266	2.166
H9	0.558	-0.266	-2.166
H10	-0.318	-1.555	1.293
H11	-0.318	-1.555	-1.293

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8094	2.7201	2.7201	2.3482	3.7050	3.7050	2.9021	2.9021	2.9335	2.9335
C2	1.8094		1.5216	1.5216	1.1017	2.1574	2.1574	2.1756	2.1756	2.1657	2.1657
C3	2.7201	1.5216		2.5365	2.1641	1.1028	2.7880	1.0998	3.4925	1.1014	2.7879
C4	2.7201	1.5216	2.5365		2.1641	2.7880	1.1028	3.4925	1.0998	2.7879	1.1014
H5	2.3482	1.1017	2.1641	2.1641		2.5165	2.5165	2.4991	2.4991	3.0795	3.0795
H6	3.7050	2.1574	1.1028	2.7880	2.5165		2.5849	1.7893	3.7946	1.7899	3.1445
H7	3.7050	2.1574	2.7880	1.1028	2.5165	2.5849		3.7946	1.7893	3.1445	1.7899
H8	2.9021	2.1756	1.0998	3.4925	2.4991	1.7893	3.7946		4.3318	1.7868	3.7939
H9	2.9021	2.1756	3.4925	1.0998	2.4991	3.7946	1.7893	4.3318		3.7939	1.7868
H10	2.9335	2.1657	1.1014	2.7879	3.0795	1.7899	3.1445	1.7868	3.7939		2.5858
H11	2.9335	2.1657	2.7879	1.1014	3.0795	3.1445	1.7899	3.7939	1.7868	2.5858

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.192	Cl1	C2	C4	109.192
Cl1	C3	H5	56.089	C2	C3	H6	109.550
C2	C3	H8	111.171	C2	C3	H10	110.283
C2	C4	H7	109.550	C2	C4	H9	111.171
C2	C4	H11	110.283	C3	C2	C4	112.924
C3	C2	H5	110.146	C4	C2	H5	110.146
H6	C3	H8	108.658	H6	C3	H10	108.590
H7	C4	H9	108.658	H7	C4	H11	108.590
H8	C3	H10	108.531	H9	C4	H11	108.531

All results from a given calculation for CH₃CHClCH₃ (Propane, 2-chloro-)

using model chemistry: MP2=FULL/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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All results from a given calculation for CH3CHClCH3 (Propane, 2-chloro-)

using model chemistry: MP2=FULL/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CHClCH₃ (Propane, 2-chloro-)