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	hartrees
Energy at 0K	-578.474999
Energy at 298.15K	-578.482728
HF Energy	-578.474999
Nuclear repulsion energy	166.134951

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'	3157	3026	30.91	57.55	0.50	0.67
2	A'	3137	3007	41.57	103.28	0.72	0.84
3	A'	3109	2980	1.64	144.27	0.47	0.64
4	A'	3059	2932	22.09	258.64	0.02	0.03
5	A'	1521	1458	10.75	1.48	0.75	0.86
6	A'	1506	1444	9.88	15.02	0.75	0.85
7	A'	1431	1372	9.38	1.49	0.65	0.79
8	A'	1311	1256	36.28	8.14	0.74	0.85
9	A'	1195	1146	17.70	1.04	0.72	0.84
10	A'	1093	1048	20.52	4.85	0.48	0.65
11	A'	914	876	10.56	6.65	0.66	0.79
12	A'	637	610	32.33	15.22	0.27	0.43
13	A'	424	406	2.13	1.06	0.24	0.38
14	A'	341	327	1.70	1.36	0.73	0.84
15	A'	277	265	0.14	0.04	0.63	0.77
16	A"	3152	3021	14.47	45.40	0.75	0.86
17	A"	3129	2999	2.19	16.06	0.75	0.86
18	A"	3054	2928	13.31	3.22	0.75	0.86
19	A"	1498	1435	0.59	17.80	0.75	0.86
20	A"	1492	1430	2.57	3.87	0.75	0.86
21	A"	1419	1360	17.72	1.73	0.75	0.86
22	A"	1365	1309	0.61	2.62	0.75	0.86
23	A"	1169	1120	2.56	3.40	0.75	0.86
24	A"	961	921	0.01	1.71	0.75	0.86
25	A"	946	907	2.09	0.10	0.75	0.86
26	A"	324	311	1.48	1.25	0.75	0.86
27	A"	247	237	0.09	0.19	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.887	1.016	0.000
C2	0.568	-0.070	0.000
C3	0.568	-0.899	1.265
C4	0.568	-0.899	-1.265
H5	1.414	0.620	0.000
H6	1.468	-1.523	1.296
H7	1.468	-1.523	-1.296
H8	0.559	-0.268	2.156
H9	0.559	-0.268	-2.156
H10	-0.305	-1.556	1.300
H11	-0.305	-1.556	-1.300

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8160	2.7178	2.7178	2.3353	3.6977	3.6977	2.8962	2.8962	2.9405	2.9405
C2	1.8160		1.5124	1.5124	1.0919	2.1449	2.1449	2.1647	2.1647	2.1587	2.1587
C3	2.7178	1.5124		2.5296	2.1504	1.0950	2.7854	1.0914	3.4781	1.0930	2.7876
C4	2.7178	1.5124	2.5296		2.1504	2.7854	1.0950	3.4781	1.0914	2.7876	1.0930
H5	2.3353	1.0919	2.1504	2.1504		2.5052	2.5052	2.4836	2.4836	3.0628	3.0628
H6	3.6977	2.1449	1.0950	2.7854	2.5052		2.5929	1.7712	3.7836	1.7726	3.1437
H7	3.6977	2.1449	2.7854	1.0950	2.5052	2.5929		3.7836	1.7712	3.1437	1.7726
H8	2.8962	2.1647	1.0914	3.4781	2.4836	1.7712	3.7836		4.3112	1.7708	3.7872
H9	2.8962	2.1647	3.4781	1.0914	2.4836	3.7836	1.7712	4.3112		3.7872	1.7708
H10	2.9405	2.1587	1.0930	2.7876	3.0628	1.7726	3.1437	1.7708	3.7872		2.5997
H11	2.9405	2.1587	2.7876	1.0930	3.0628	3.1437	1.7726	3.7872	1.7708	2.5997

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.144	Cl1	C2	C4	109.144
Cl1	C3	H5	55.876	C2	C3	H6	109.658
C2	C3	H8	111.455	C2	C3	H10	110.879
C2	C4	H7	109.658	C2	C4	H9	111.455
C2	C4	H11	110.879	C3	C2	C4	113.502
C3	C2	H5	110.276	C4	C2	H5	110.276
H6	C3	H8	108.212	H6	C3	H10	108.219
H7	C4	H9	108.212	H7	C4	H11	108.219
H8	C3	H10	108.320	H9	C4	H11	108.320

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

using model chemistry: PBE1PBE/6-311G*

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	-0.096
2	C	-0.361
3	C	-0.631
4	C	-0.631
5	H	0.272
6	H	0.230
7	H	0.230
8	H	0.252
9	H	0.252
10	H	0.242
11	H	0.242

	x	y	z	Total
	1.824	-1.540	0.000	2.387
CHELPG
AIM
ESP

	x	y	z
x	6.862	-1.363	0.000
y	-1.363	6.859	0.000
z	0.000	0.000	6.424

<r²>	119.718
(<r²>)^1/2	10.942

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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