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	hartrees
Energy at 0K	-35.243138
Energy at 298.15K	-35.251042
HF Energy	-35.243138
Nuclear repulsion energy	72.119852

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'	3299	2980	75.68	38.77	0.04	0.08
2	A'	3275	2959	27.99	104.23	0.67	0.81
3	A'	3259	2945	35.09	161.06	0.61	0.76
4	A'	3191	2883	40.83	259.07	0.03	0.05
5	A'	1636	1478	5.87	1.10	0.75	0.86
6	A'	1623	1466	5.74	16.57	0.75	0.86
7	A'	1559	1409	3.44	1.22	0.53	0.70
8	A'	1413	1276	54.15	8.44	0.75	0.86
9	A'	1286	1162	15.84	1.36	0.42	0.59
10	A'	1175	1062	13.37	5.07	0.48	0.65
11	A'	951	859	16.76	11.73	0.55	0.71
12	A'	669	604	51.00	20.94	0.27	0.43
13	A'	446	403	3.26	1.97	0.14	0.24
14	A'	356	322	1.51	1.18	0.58	0.73
15	A'	286	258	0.09	0.06	0.70	0.83
16	A"	3283	2965	26.31	43.12	0.75	0.86
17	A"	3256	2941	7.46	14.74	0.75	0.86
18	A"	3184	2876	21.56	2.19	0.75	0.86
19	A"	1616	1460	0.54	14.87	0.75	0.86
20	A"	1613	1457	1.26	6.68	0.75	0.86
21	A"	1550	1400	5.49	0.21	0.75	0.86
22	A"	1478	1335	1.82	3.96	0.75	0.86
23	A"	1228	1109	1.48	4.74	0.75	0.86
24	A"	1025	926	0.02	3.94	0.75	0.86
25	A"	1013	915	0.51	0.01	0.75	0.86
26	A"	342	309	2.38	1.28	0.75	0.86
27	A"	252	228	0.05	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.893	1.022	0.000
C2	0.572	-0.067	0.000
C3	0.572	-0.906	1.277
C4	0.572	-0.906	-1.277
H5	1.412	0.614	0.000
H6	1.469	-1.522	1.301
H7	1.469	-1.522	-1.301
H8	0.564	-0.275	2.159
H9	0.564	-0.275	-2.159
H10	-0.295	-1.558	1.311
H11	-0.295	-1.558	-1.311

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8249	2.7370	2.7370	2.3400	3.7068	3.7068	2.9098	2.9098	2.9553	2.9553
C2	1.8249		1.5278	1.5278	1.0817	2.1481	2.1481	2.1692	2.1692	2.1668	2.1668
C3	2.7370	1.5278		2.5539	2.1558	1.0884	2.7985	1.0846	3.4936	1.0856	2.8066
C4	2.7370	1.5278	2.5539		2.1558	2.7985	1.0884	3.4936	1.0846	2.8066	1.0856
H5	2.3400	1.0817	2.1558	2.1558		2.5021	2.5021	2.4842	2.4842	3.0584	3.0584
H6	3.7068	2.1481	1.0884	2.7985	2.5021		2.6027	1.7630	3.7879	1.7644	3.1527
H7	3.7068	2.1481	2.7985	1.0884	2.5021	2.6027		3.7879	1.7630	3.1527	1.7644
H8	2.9098	2.1692	1.0846	3.4936	2.4842	1.7630	3.7879		4.3184	1.7618	3.7988
H9	2.9098	2.1692	3.4936	1.0846	2.4842	3.7879	1.7630	4.3184		3.7988	1.7618
H10	2.9553	2.1668	1.0856	2.8066	3.0584	1.7644	3.1527	1.7618	3.7988		2.6229
H11	2.9553	2.1668	2.8066	1.0856	3.0584	3.1527	1.7644	3.7988	1.7618	2.6229

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.124	Cl1	C2	C4	109.124
Cl1	C3	H5	55.626	C2	C3	H6	109.237
C2	C3	H8	111.137	C2	C3	H10	110.883
C2	C4	H7	109.237	C2	C4	H9	111.137
C2	C4	H11	110.883	C3	C2	C4	113.403
C3	C2	H5	110.237	C4	C2	H5	110.237
H6	C3	H8	108.455	H6	C3	H10	108.502
H7	C4	H9	108.455	H7	C4	H11	108.502
H8	C3	H10	108.555	H9	C4	H11	108.555

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

using model chemistry: HF/CEP-121G*

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	-0.224
2	C	0.003
3	C	-0.506
4	C	-0.506
5	H	0.185
6	H	0.162
7	H	0.162
8	H	0.190
9	H	0.190
10	H	0.171
11	H	0.171

	x	y	z	Total
	1.985	-1.618	0.000	2.561
CHELPG
AIM
ESP

	x	y	z
x	6.800	-1.179	0.000
y	-1.179	6.715	0.000
z	0.000	0.000	6.265

<r²>	90.176
(<r²>)^1/2	9.496

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

using model chemistry: HF/CEP-121G*

States and conformations

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