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	hartrees
Energy at 0K	-574.706784
Energy at 298.15K	-574.714477
HF Energy	-574.337058
Nuclear repulsion energy	161.610005

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3042	22.44
2	A'	3114	3018	5.95
3	A'	3097	3001	13.46
4	A'	3031	2938	16.72
5	A'	1580	1531	10.10
6	A'	1570	1521	6.77
7	A'	1488	1442	5.98
8	A'	1305	1264	39.16
9	A'	1230	1192	24.48
10	A'	1103	1069	8.06
11	A'	875	848	9.24
12	A'	577	560	26.49
13	A'	417	404	2.01
14	A'	332	322	2.70
15	A'	273	265	0.15
16	A"	3119	3023	9.85
17	A"	3095	3000	3.60
18	A"	3027	2934	6.83
19	A"	1563	1515	1.36
20	A"	1558	1510	2.57
21	A"	1473	1428	11.33
22	A"	1405	1362	1.98
23	A"	1149	1114	4.07
24	A"	1001	970	2.36
25	A"	976	946	0.06
26	A"	312	303	1.83
27	A"	254	246	0.05

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.979	1.009	0.000
C2	0.633	-0.062	0.000
C3	0.633	-0.901	1.287
C4	0.633	-0.901	-1.287
H5	1.429	0.688	0.000
H6	1.558	-1.497	1.326
H7	1.558	-1.497	-1.326
H8	0.584	-0.257	2.174
H9	0.584	-0.257	-2.174
H10	-0.230	-1.580	1.291
H11	-0.230	-1.580	-1.291

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.9352	2.8111	2.8111	2.4290	3.8047	3.8047	2.9620	2.9620	2.9888	2.9888
C2	1.9352		1.5361	1.5361	1.0931	2.1620	2.1620	2.1831	2.1831	2.1717	2.1717
C3	2.8111	1.5361		2.5734	2.1937	1.1011	2.8354	1.0970	3.5201	1.0979	2.8018
C4	2.8111	1.5361	2.5734		2.1937	2.8354	1.1011	3.5201	1.0970	2.8018	1.0979
H5	2.4290	1.0931	2.1937	2.1937		2.5589	2.5589	2.5162	2.5162	3.0919	3.0919
H6	3.8047	2.1620	1.1011	2.8354	2.5589		2.6529	1.7894	3.8387	1.7900	3.1708
H7	3.8047	2.1620	2.8354	1.1011	2.5589	2.6529		3.8387	1.7894	3.1708	1.7900
H8	2.9620	2.1831	1.0970	3.5201	2.5162	1.7894	3.8387		4.3476	1.7865	3.7970
H9	2.9620	2.1831	3.5201	1.0970	2.5162	3.8387	1.7894	4.3476		3.7970	1.7865
H10	2.9888	2.1717	1.0979	2.8018	3.0919	1.7900	3.1708	1.7865	3.7970		2.5820
H11	2.9888	2.1717	2.8018	1.0979	3.0919	3.1708	1.7900	3.7970	1.7865	2.5820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	107.597	Cl1	C2	C4	107.597
Cl1	C3	H5	56.459	C2	C3	H6	109.014
C2	C3	H8	110.910	C2	C3	H10	109.952
C2	C4	H7	109.014	C2	C4	H9	110.910
C2	C4	H11	109.952	C3	C2	C4	113.778
C3	C2	H5	111.995	C4	C2	H5	111.995
H6	C3	H8	108.992	H6	C3	H10	108.981
H7	C4	H9	108.992	H7	C4	H11	108.981
H8	C3	H10	108.960	H9	C4	H11	108.960

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

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

using model chemistry: QCISD/3-21G

States and conformations

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