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	hartrees
Energy at 0K	-578.424086
Energy at 298.15K	-578.431672
HF Energy	-578.424086
Nuclear repulsion energy	164.638710

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'	3069	3041	23.75	67.13	0.53	0.69
2	A'	3046	3019	35.42	109.96	0.73	0.85
3	A'	3015	2987	2.64	143.73	0.44	0.61
4	A'	2972	2945	20.67	302.30	0.02	0.03
5	A'	1457	1444	8.22	2.37	0.75	0.86
6	A'	1442	1429	9.63	13.80	0.74	0.85
7	A'	1369	1356	7.57	1.58	0.74	0.85
8	A'	1244	1233	32.19	7.78	0.73	0.85
9	A'	1144	1134	19.91	1.48	0.75	0.86
10	A'	1044	1035	18.99	5.33	0.48	0.65
11	A'	874	866	11.14	6.19	0.67	0.80
12	A'	593	588	32.87	15.69	0.27	0.43
13	A'	409	406	2.55	1.23	0.24	0.39
14	A'	328	325	2.40	1.78	0.70	0.83
15	A'	265	263	0.18	0.04	0.72	0.84
16	A"	3065	3037	12.51	48.05	0.75	0.86
17	A"	3039	3012	2.07	18.32	0.75	0.86
18	A"	2968	2941	10.83	6.01	0.75	0.86
19	A"	1435	1422	0.44	16.93	0.75	0.86
20	A"	1428	1415	1.93	4.47	0.75	0.86
21	A"	1355	1342	16.16	2.68	0.75	0.86
22	A"	1311	1299	1.76	2.33	0.75	0.86
23	A"	1123	1113	3.69	3.07	0.75	0.86
24	A"	920	912	0.31	1.04	0.75	0.86
25	A"	911	903	1.61	0.24	0.75	0.86
26	A"	313	310	1.61	1.41	0.75	0.86
27	A"	239	237	0.09	0.22	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.901	1.025	0.000
C2	0.577	-0.075	0.000
C3	0.577	-0.906	1.274
C4	0.577	-0.906	-1.274
H5	1.421	0.630	0.000
H6	1.487	-1.528	1.306
H7	1.487	-1.528	-1.306
H8	0.565	-0.268	2.169
H9	0.565	-0.268	-2.169
H10	-0.298	-1.572	1.307
H11	-0.298	-1.572	-1.307

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8428	2.7453	2.7453	2.3548	3.7316	3.7316	2.9197	2.9197	2.9690	2.9690
C2	1.8428		1.5210	1.5210	1.0995	2.1547	2.1547	2.1776	2.1776	2.1712	2.1712
C3	2.7453	1.5210		2.5489	2.1665	1.1028	2.8056	1.0986	3.5020	1.1004	2.8064
C4	2.7453	1.5210	2.5489		2.1665	2.8056	1.1028	3.5020	1.0986	2.8064	1.1004
H5	2.3548	1.0995	2.1665	2.1665		2.5231	2.5231	2.4987	2.4987	3.0838	3.0838
H6	3.7316	2.1547	1.1028	2.8056	2.5231		2.6111	1.7844	3.8093	1.7857	3.1649
H7	3.7316	2.1547	2.8056	1.1028	2.5231	2.6111		3.8093	1.7844	3.1649	1.7857
H8	2.9197	2.1776	1.0986	3.5020	2.4987	1.7844	3.8093		4.3380	1.7849	3.8117
H9	2.9197	2.1776	3.5020	1.0986	2.4987	3.8093	1.7844	4.3380		3.8117	1.7849
H10	2.9690	2.1712	1.1004	2.8064	3.0838	1.7857	3.1649	1.7849	3.8117		2.6149
H11	2.9690	2.1712	2.8064	1.1004	3.0838	3.1649	1.7857	3.8117	1.7849	2.6149

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.026	Cl1	C2	C4	109.026
Cl1	C3	H5	55.806	C2	C3	H6	109.376
C2	C3	H8	111.435	C2	C3	H10	110.820
C2	C4	H7	109.376	C2	C4	H9	111.435
C2	C4	H11	110.820	C3	C2	C4	113.832
C3	C2	H5	110.499	C4	C2	H5	110.499
H6	C3	H8	108.304	H6	C3	H10	108.297
H7	C4	H9	108.304	H7	C4	H11	108.297
H8	C3	H10	108.521	H9	C4	H11	108.521

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

using model chemistry: PBEPBE/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	-0.105
2	C	-0.339
3	C	-0.288
4	C	-0.288
5	H	0.192
6	H	0.127
7	H	0.127
8	H	0.147
9	H	0.147
10	H	0.140
11	H	0.140

	x	y	z	Total
	1.820	-1.545	0.000	2.387
CHELPG
AIM
ESP

	x	y	z
x	7.215	-1.466	0.000
y	-1.466	7.267	0.000
z	0.000	0.000	6.874

<r²>	121.633
(<r²>)^1/2	11.029

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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