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	hartrees
Energy at 0K	-577.886742
Energy at 298.15K	-577.894408
HF Energy	-577.206155
Nuclear repulsion energy	164.400796

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3124	3055
2	A'	3102	3033
3	A'	3078	3009
4	A'	3019	2952
5	A'	1486	1453
6	A'	1472	1439
7	A'	1399	1368
8	A'	1272	1244
9	A'	1176	1150
10	A'	1065	1042
11	A'	901	881
12	A'	622	608
13	A'	417	408
14	A'	334	327
15	A'	266	261
16	A"	3120	3051
17	A"	3094	3025
18	A"	3015	2948
19	A"	1465	1433
20	A"	1460	1428
21	A"	1390	1359
22	A"	1342	1312
23	A"	1152	1126
24	A"	943	922
25	A"	923	903
26	A"	321	314
27	A"	233	228

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.907	1.016	0.000
C2	0.582	-0.062	0.000
C3	0.582	-0.903	1.278
C4	0.582	-0.903	-1.278
H5	1.428	0.646	0.000
H6	1.495	-1.529	1.305
H7	1.495	-1.529	-1.305
H8	0.566	-0.262	2.176
H9	0.566	-0.262	-2.176
H10	-0.302	-1.566	1.301
H11	-0.302	-1.566	-1.301

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8384	2.7450	2.7450	2.3637	3.7350	3.7350	2.9216	2.9216	2.9544	2.9544
C2	1.8384		1.5299	1.5299	1.1030	2.1652	2.1652	2.1847	2.1847	2.1760	2.1760
C3	2.7450	1.5299		2.5560	2.1791	1.1071	2.8105	1.1031	3.5126	1.1049	2.8054
C4	2.7450	1.5299	2.5560		2.1791	2.8105	1.1071	3.5126	1.1031	2.8054	1.1049
H5	2.3637	1.1030	2.1791	2.1791		2.5371	2.5371	2.5100	2.5100	3.0946	3.0946
H6	3.7350	2.1652	1.1071	2.8105	2.5371		2.6109	1.7958	3.8190	1.7971	3.1657
H7	3.7350	2.1652	2.8105	1.1071	2.5371	2.6109		3.8190	1.7958	3.1657	1.7971
H8	2.9216	2.1847	1.1031	3.5126	2.5100	1.7958	3.8190		4.3510	1.7941	3.8128
H9	2.9216	2.1847	3.5126	1.1031	2.5100	3.8190	1.7958	4.3510		3.8128	1.7941
H10	2.9544	2.1760	1.1049	2.8054	3.0946	1.7971	3.1657	1.7941	3.8128		2.6014
H11	2.9544	2.1760	2.8054	1.1049	3.0946	3.1657	1.7971	3.8128	1.7941	2.6014

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	108.816	Cl1	C2	C4	108.816
Cl1	C3	H5	55.963	C2	C3	H6	109.341
C2	C3	H8	111.105	C2	C3	H10	110.307
C2	C4	H7	109.341	C2	C4	H9	111.105
C2	C4	H11	110.307	C3	C2	C4	113.303
C3	C2	H5	110.665	C4	C2	H5	110.665
H6	C3	H8	108.681	H6	C3	H10	108.669
H7	C4	H9	108.681	H7	C4	H11	108.669
H8	C3	H10	108.685	H9	C4	H11	108.685

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

using model chemistry: QCISD(T)/aug-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: QCISD(T)/aug-cc-pVDZ

States and conformations

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