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	hartrees
Energy at 0K	-578.018818
Energy at 298.15K	-578.026586
HF Energy	-577.249881
Nuclear repulsion energy	166.386156

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	2954	23.61
2	A'	3146	2937	35.50
3	A'	3123	2916	0.55
4	A'	3066	2863	18.77
5	A'	1527	1426	6.44
6	A'	1515	1415	7.61
7	A'	1440	1345	5.54
8	A'	1317	1230	30.71
9	A'	1207	1127	13.21
10	A'	1101	1028	11.77
11	A'	923	862	8.72
12	A'	661	617	21.80
13	A'	425	397	1.47
14	A'	339	317	0.99
15	A'	275	257	0.09
16	A"	3160	2950	12.41
17	A"	3138	2930	1.15
18	A"	3062	2859	11.37
19	A"	1508	1408	0.40
20	A"	1504	1404	1.78
21	A"	1429	1334	9.98
22	A"	1383	1291	0.55
23	A"	1173	1095	1.88
24	A"	970	906	0.03
25	A"	951	888	0.89
26	A"	328	306	1.49
27	A"	241	225	0.01

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.885	1.014	0.000
C2	0.567	-0.062	0.000
C3	0.567	-0.900	1.265
C4	0.567	-0.900	-1.265
H5	1.414	0.620	0.000
H6	1.461	-1.525	1.288
H7	1.461	-1.525	-1.288
H8	0.559	-0.272	2.153
H9	0.559	-0.272	-2.153
H10	-0.308	-1.548	1.290
H11	-0.308	-1.548	-1.290

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8077	2.7153	2.7153	2.3331	3.6898	3.6898	2.8939	2.8939	2.9257	2.9257
C2	1.8077		1.5172	1.5172	1.0871	2.1449	2.1449	2.1631	2.1631	2.1538	2.1538
C3	2.7153	1.5172		2.5294	2.1508	1.0914	2.7762	1.0879	3.4748	1.0895	2.7775
C4	2.7153	1.5172	2.5294		2.1508	2.7762	1.0914	3.4748	1.0879	2.7775	1.0895
H5	2.3331	1.0871	2.1508	2.1508		2.5025	2.5025	2.4821	2.4821	3.0544	3.0544
H6	3.6898	2.1449	1.0914	2.7762	2.5025		2.5761	1.7702	3.7717	1.7699	3.1274
H7	3.6898	2.1449	2.7762	1.0914	2.5025	2.5761		3.7717	1.7702	3.1274	1.7699
H8	2.8939	2.1631	1.0879	3.4748	2.4821	1.7702	3.7717		4.3057	1.7675	3.7730
H9	2.8939	2.1631	3.4748	1.0879	2.4821	3.7717	1.7702	4.3057		3.7730	1.7675
H10	2.9257	2.1538	1.0895	2.7775	3.0544	1.7699	3.1274	1.7675	3.7730		2.5806
H11	2.9257	2.1538	2.7775	1.0895	3.0544	3.1274	1.7699	3.7730	1.7675	2.5806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.197	Cl1	C2	C4	109.197
Cl1	C3	H5	55.858	C2	C3	H6	109.539
C2	C3	H8	111.198	C2	C3	H10	110.360
C2	C4	H7	109.539	C2	C4	H9	111.198
C2	C4	H11	110.360	C3	C2	C4	112.938
C3	C2	H5	110.260	C4	C2	H5	110.260
H6	C3	H8	108.641	H6	C3	H10	108.499
H7	C4	H9	108.641	H7	C4	H11	108.499
H8	C3	H10	108.542	H9	C4	H11	108.542

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

using model chemistry: CCD/cc-pVTZ

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: CCD/cc-pVTZ

States and conformations

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