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	hartrees
Energy at 0K	-577.886847
Energy at 298.15K	-577.894654
HF Energy	-577.233612
Nuclear repulsion energy	165.858382

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	3023	33.80
2	A'	3146	3005	42.71
3	A'	3126	2986	0.68
4	A'	3067	2930	22.34
5	A'	1527	1458	7.51
6	A'	1521	1453	4.75
7	A'	1462	1397	4.52
8	A'	1336	1276	37.45
9	A'	1221	1166	11.36
10	A'	1110	1060	9.55
11	A'	923	882	9.39
12	A'	655	625	24.71
13	A'	430	411	1.78
14	A'	345	329	0.77
15	A'	289	276	0.09
16	A"	3158	3017	16.18
17	A"	3137	2996	1.82
18	A"	3062	2925	13.52
19	A"	1507	1440	0.16
20	A"	1506	1439	1.54
21	A"	1446	1381	7.40
22	A"	1386	1324	1.59
23	A"	1174	1122	1.76
24	A"	977	934	0.12
25	A"	963	920	0.44
26	A"	331	316	1.71
27	A"	246	235	0.01

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.891	1.018	0.000
C2	0.571	-0.065	0.000
C3	0.571	-0.902	1.266
C4	0.571	-0.902	-1.266
H5	1.422	0.615	0.000
H6	1.466	-1.530	1.285
H7	1.466	-1.530	-1.285
H8	0.569	-0.273	2.157
H9	0.569	-0.273	-2.157
H10	-0.309	-1.548	1.297
H11	-0.309	-1.548	-1.297

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8194	2.7257	2.7257	2.3486	3.7015	3.7015	2.9071	2.9071	2.9331	2.9331
C2	1.8194		1.5184	1.5184	1.0892	2.1448	2.1448	2.1668	2.1668	2.1578	2.1578
C3	2.7257	1.5184		2.5330	2.1517	1.0935	2.7757	1.0901	3.4806	1.0916	2.7862
C4	2.7257	1.5184	2.5330		2.1517	2.7757	1.0935	3.4806	1.0901	2.7862	1.0916
H5	2.3486	1.0892	2.1517	2.1517		2.5007	2.5007	2.4836	2.4836	3.0586	3.0586
H6	3.7015	2.1448	1.0935	2.7757	2.5007		2.5696	1.7736	3.7722	1.7750	3.1332
H7	3.7015	2.1448	2.7757	1.0935	2.5007	2.5696		3.7722	1.7736	3.1332	1.7750
H8	2.9071	2.1668	1.0901	3.4806	2.4836	1.7736	3.7722		4.3136	1.7702	3.7848
H9	2.9071	2.1668	3.4806	1.0901	2.4836	3.7722	1.7736	4.3136		3.7848	1.7702
H10	2.9331	2.1578	1.0916	2.7862	3.0586	1.7750	3.1332	1.7702	3.7848		2.5943
H11	2.9331	2.1578	2.7862	1.0916	3.0586	3.1332	1.7750	3.7848	1.7702	2.5943

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.161	Cl1	C2	C4	109.161
Cl1	C3	H5	56.094	C2	C3	H6	109.319
C2	C3	H8	111.275	C2	C3	H10	110.459
C2	C4	H7	109.319	C2	C4	H9	111.275
C2	C4	H11	110.459	C3	C2	C4	113.041
C3	C2	H5	110.122	C4	C2	H5	110.122
H6	C3	H8	108.621	H6	C3	H10	108.644
H7	C4	H9	108.621	H7	C4	H11	108.644
H8	C3	H10	108.462	H9	C4	H11	108.462

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

using model chemistry: QCISD/TZVP

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/TZVP

States and conformations

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