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	hartrees
Energy at 0K	-578.698761
Energy at 298.15K	-578.706514
HF Energy	-578.698761
Nuclear repulsion energy	165.607735

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'	3173	3173	23.40	61.59	0.57	0.73
2	A'	3153	3153	37.69	97.88	0.73	0.84
3	A'	3123	3123	3.07	124.33	0.46	0.63
4	A'	3068	3068	18.61	221.67	0.01	0.03
5	A'	1527	1527	8.82	2.04	0.70	0.82
6	A'	1512	1512	6.93	25.38	0.75	0.86
7	A'	1442	1442	7.37	2.96	0.63	0.77
8	A'	1312	1312	38.36	7.97	0.74	0.85
9	A'	1201	1201	15.89	1.12	0.67	0.81
10	A'	1099	1099	16.71	5.37	0.51	0.67
11	A'	913	913	10.47	8.65	0.64	0.78
12	A'	649	649	29.81	15.62	0.27	0.43
13	A'	432	432	1.93	1.28	0.19	0.32
14	A'	348	348	1.74	1.11	0.56	0.72
15	A'	277	277	0.16	0.04	0.69	0.81
16	A"	3169	3169	12.41	42.20	0.75	0.86
17	A"	3147	3147	1.69	11.25	0.75	0.86
18	A"	3065	3065	13.20	1.37	0.75	0.86
19	A"	1504	1504	0.73	23.29	0.75	0.86
20	A"	1499	1499	2.10	8.59	0.75	0.86
21	A"	1431	1431	12.67	4.24	0.75	0.86
22	A"	1373	1373	0.76	3.05	0.75	0.86
23	A"	1165	1165	2.93	4.51	0.75	0.86
24	A"	965	965	0.01	2.66	0.75	0.86
25	A"	954	954	1.88	0.19	0.75	0.86
26	A"	330	330	1.89	1.45	0.75	0.86
27	A"	245	245	0.05	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.886	1.026	0.000
C2	0.567	-0.070	0.000
C3	0.567	-0.908	1.268
C4	0.567	-0.908	-1.268
H5	1.420	0.612	0.000
H6	1.467	-1.531	1.289
H7	1.467	-1.531	-1.289
H8	0.562	-0.278	2.160
H9	0.562	-0.278	-2.160
H10	-0.308	-1.563	1.298
H11	-0.308	-1.563	-1.298

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8206	2.7315	2.7315	2.3429	3.7068	3.7068	2.9094	2.9094	2.9535	2.9535
C2	1.8206		1.5198	1.5198	1.0922	2.1460	2.1460	2.1702	2.1702	2.1631	2.1631
C3	2.7315	1.5198		2.5363	2.1554	1.0951	2.7813	1.0918	3.4857	1.0935	2.7895
C4	2.7315	1.5198	2.5363		2.1554	2.7813	1.0951	3.4857	1.0918	2.7895	1.0935
H5	2.3429	1.0922	2.1554	2.1554		2.5015	2.5015	2.4891	2.4891	3.0661	3.0661
H6	3.7068	2.1460	1.0951	2.7813	2.5015		2.5772	1.7748	3.7795	1.7753	3.1374
H7	3.7068	2.1460	2.7813	1.0951	2.5015	2.5772		3.7795	1.7748	3.1374	1.7753
H8	2.9094	2.1702	1.0918	3.4857	2.4891	1.7748	3.7795		4.3204	1.7747	3.7904
H9	2.9094	2.1702	3.4857	1.0918	2.4891	3.7795	1.7748	4.3204		3.7904	1.7747
H10	2.9535	2.1631	1.0935	2.7895	3.0661	1.7753	3.1374	1.7747	3.7904		2.5965
H11	2.9535	2.1631	2.7895	1.0935	3.0661	3.1374	1.7753	3.7904	1.7747	2.5965

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.388	Cl1	C2	C4	109.388
Cl1	C3	H5	55.805	C2	C3	H6	109.234
C2	C3	H8	111.347	C2	C3	H10	110.674
C2	C4	H7	109.234	C2	C4	H9	111.347
C2	C4	H11	110.674	C3	C2	C4	113.118
C3	C2	H5	110.139	C4	C2	H5	110.139
H6	C3	H8	108.493	H6	C3	H10	108.421
H7	C4	H9	108.493	H7	C4	H11	108.421
H8	C3	H10	108.599	H9	C4	H11	108.599

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

using model chemistry: wB97X-D/6-31G**

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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Number	Element	Mulliken
1	Cl	-0.102
2	C	-0.210
3	C	-0.353
4	C	-0.353
5	H	0.172
6	H	0.131
7	H	0.131
8	H	0.148
9	H	0.148
10	H	0.143
11	H	0.143

	x	y	z	Total
	1.801	-1.534	0.000	2.366
CHELPG
AIM
ESP

	x	y	z
x	6.486	-1.171	0.000
y	-1.171	6.461	0.000
z	0.000	0.000	5.972

<r²>	119.973
(<r²>)^1/2	10.953

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

using model chemistry: wB97X-D/6-31G**

States and conformations

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