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	hartrees
Energy at 0K	-577.251589
Energy at 298.15K	-577.259530
HF Energy	-577.251589
Nuclear repulsion energy	166.261908

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'	3262	2970	45.59	44.62	0.06	0.12
2	A'	3239	2949	25.93	82.95	0.70	0.83
3	A'	3222	2933	18.62	140.32	0.55	0.71
4	A'	3166	2883	33.73	307.31	0.02	0.04
5	A'	1624	1478	5.80	0.49	0.75	0.86
6	A'	1609	1465	7.84	6.81	0.75	0.86
7	A'	1548	1410	4.21	0.43	0.74	0.85
8	A'	1402	1276	43.72	5.32	0.55	0.71
9	A'	1286	1171	16.96	1.61	0.47	0.64
10	A'	1174	1068	14.85	3.65	0.18	0.31
11	A'	947	862	14.42	9.48	0.43	0.60
12	A'	659	600	44.69	20.14	0.19	0.32
13	A'	450	410	2.85	2.23	0.07	0.14
14	A'	360	327	2.19	1.48	0.40	0.58
15	A'	288	262	0.12	0.07	0.57	0.73
16	A"	3247	2956	19.82	36.05	0.75	0.86
17	A"	3221	2932	4.01	10.77	0.75	0.86
18	A"	3159	2876	14.41	3.82	0.75	0.86
19	A"	1604	1460	0.29	6.20	0.75	0.86
20	A"	1599	1455	2.02	2.82	0.75	0.86
21	A"	1536	1398	7.06	0.06	0.75	0.86
22	A"	1479	1346	0.76	2.27	0.75	0.86
23	A"	1226	1117	1.85	3.26	0.75	0.86
24	A"	1027	935	0.02	1.82	0.75	0.86
25	A"	1017	926	0.76	0.12	0.75	0.86
26	A"	345	314	1.81	1.01	0.75	0.86
27	A"	256	233	0.03	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.885	1.021	0.000
C2	0.567	-0.072	0.000
C3	0.567	-0.903	1.268
C4	0.567	-0.903	-1.268
H5	1.404	0.607	0.000
H6	1.459	-1.520	1.292
H7	1.459	-1.520	-1.292
H8	0.562	-0.273	2.147
H9	0.562	-0.273	-2.147
H10	-0.300	-1.551	1.304
H11	-0.300	-1.551	-1.304

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8167	2.7231	2.7231	2.3265	3.6901	3.6901	2.8944	2.8944	2.9418	2.9418
C2	1.8167		1.5162	1.5162	1.0782	2.1360	2.1360	2.1563	2.1563	2.1538	2.1538
C3	2.7231	1.5162		2.5363	2.1423	1.0850	2.7803	1.0811	3.4726	1.0825	2.7907
C4	2.7231	1.5162	2.5363		2.1423	2.7803	1.0850	3.4726	1.0811	2.7907	1.0825
H5	2.3265	1.0782	2.1423	2.1423		2.4893	2.4893	2.4684	2.4684	3.0431	3.0431
H6	3.6901	2.1360	1.0850	2.7803	2.4893		2.5836	1.7577	3.7660	1.7588	3.1358
H7	3.6901	2.1360	2.7803	1.0850	2.4893	2.5836		3.7660	1.7577	3.1358	1.7588
H8	2.8944	2.1563	1.0811	3.4726	2.4684	1.7577	3.7660		4.2937	1.7564	3.7796
H9	2.8944	2.1563	3.4726	1.0811	2.4684	3.7660	1.7577	4.2937		3.7796	1.7564
H10	2.9418	2.1538	1.0825	2.7907	3.0431	1.7588	3.1358	1.7564	3.7796		2.6086
H11	2.9418	2.1538	2.7907	1.0825	3.0431	3.1358	1.7588	3.7796	1.7564	2.6086

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.245	Cl1	C2	C4	109.245
Cl1	C3	H5	55.596	C2	C3	H6	109.277
C2	C3	H8	111.136	C2	C3	H10	110.846
C2	C4	H7	109.277	C2	C4	H9	111.136
C2	C4	H11	110.846	C3	C2	C4	113.520
C3	C2	H5	110.185	C4	C2	H5	110.185
H6	C3	H8	108.484	H6	C3	H10	108.482
H7	C4	H9	108.484	H7	C4	H11	108.482
H8	C3	H10	108.546	H9	C4	H11	108.546

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

using model chemistry: HF/aug-cc-pVTZ

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	-0.438
2	C	0.256
3	C	-0.967
4	C	-0.967
5	H	0.270
6	H	0.287
7	H	0.287
8	H	0.331
9	H	0.331
10	H	0.306
11	H	0.306

	x	y	z	Total
	1.908	-1.585	0.000	2.481
CHELPG
AIM
ESP

	x	y	z
x	7.548	-1.058	0.000
y	-1.058	7.707	0.000
z	0.000	0.000	7.428

<r²>	119.749
(<r²>)^1/2	10.943

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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