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	hartrees
Energy at 0K	-578.789618
Energy at 298.15K	-578.797243
HF Energy	-578.789618
Nuclear repulsion energy	164.780535

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'	3133	3031	31.90	59.70	0.41	0.58
2	A'	3108	3006	43.10	84.75	0.71	0.83
3	A'	3087	2986	0.99	150.59	0.41	0.58
4	A'	3029	2930	30.41	353.79	0.02	0.04
5	A'	1498	1449	5.65	0.80	0.75	0.86
6	A'	1481	1433	7.82	7.41	0.74	0.85
7	A'	1407	1361	4.46	0.90	0.41	0.58
8	A'	1263	1222	30.25	5.55	0.52	0.68
9	A'	1176	1138	19.69	1.96	0.67	0.81
10	A'	1063	1028	12.70	4.34	0.19	0.33
11	A'	890	861	11.33	7.57	0.47	0.64
12	A'	602	583	34.18	18.13	0.18	0.31
13	A'	410	396	2.42	1.88	0.08	0.14
14	A'	327	317	2.08	1.64	0.46	0.63
15	A'	263	254	0.17	0.05	0.49	0.66
16	A"	3128	3026	16.51	39.31	0.75	0.86
17	A"	3099	2998	3.18	15.06	0.75	0.86
18	A"	3024	2925	14.20	7.75	0.75	0.86
19	A"	1477	1428	0.11	7.74	0.75	0.86
20	A"	1469	1421	1.66	2.81	0.75	0.86
21	A"	1394	1349	9.25	0.17	0.75	0.86
22	A"	1346	1302	1.52	2.13	0.75	0.86
23	A"	1148	1111	2.73	2.61	0.75	0.86
24	A"	941	910	0.16	0.70	0.75	0.86
25	A"	927	896	0.76	0.19	0.75	0.86
26	A"	313	303	1.84	1.16	0.75	0.86
27	A"	234	226	0.04	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.905	1.017	0.000
C2	0.580	-0.072	0.000
C3	0.580	-0.901	1.276
C4	0.580	-0.901	-1.276
H5	1.416	0.637	0.000
H6	1.493	-1.517	1.305
H7	1.493	-1.517	-1.305
H8	0.565	-0.258	2.164
H9	0.565	-0.258	-2.164
H10	-0.292	-1.567	1.307
H11	-0.292	-1.567	-1.307

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8426	2.7417	2.7417	2.3528	3.7253	3.7253	2.9112	2.9112	2.9604	2.9604
C2	1.8426		1.5216	1.5216	1.0962	2.1501	2.1501	2.1725	2.1725	2.1687	2.1687
C3	2.7417	1.5216		2.5524	2.1661	1.1012	2.8063	1.0965	3.5002	1.0982	2.8065
C4	2.7417	1.5216	2.5524		2.1661	2.8063	1.1012	3.5002	1.0965	2.8065	1.0982
H5	2.3528	1.0962	2.1661	2.1661		2.5194	2.5194	2.4920	2.4920	3.0795	3.0795
H6	3.7253	2.1501	1.1012	2.8063	2.5194		2.6103	1.7841	3.8056	1.7855	3.1638
H7	3.7253	2.1501	2.8063	1.1012	2.5194	2.6103		3.8056	1.7841	3.1638	1.7855
H8	2.9112	2.1725	1.0965	3.5002	2.4920	1.7841	3.8056		4.3289	1.7844	3.8075
H9	2.9112	2.1725	3.5002	1.0965	2.4920	3.8056	1.7841	4.3289		3.8075	1.7844
H10	2.9604	2.1687	1.0982	2.8065	3.0795	1.7855	3.1638	1.7844	3.8075		2.6133
H11	2.9604	2.1687	2.8065	1.0982	3.0795	3.1638	1.7855	3.8075	1.7844	2.6133

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	108.791	Cl1	C2	C4	108.791
Cl1	C3	H5	55.819	C2	C3	H6	109.070
C2	C3	H8	111.108	C2	C3	H10	110.711
C2	C4	H7	109.070	C2	C4	H9	111.108
C2	C4	H11	110.711	C3	C2	C4	114.006
C3	C2	H5	110.623	C4	C2	H5	110.623
H6	C3	H8	108.546	H6	C3	H10	108.550
H7	C4	H9	108.546	H7	C4	H11	108.550
H8	C3	H10	108.794	H9	C4	H11	108.794

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

using model chemistry: TPSSh/aug-cc-pVDZ

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	-0.185
2	C	-0.425
3	C	0.702
4	C	0.702
5	H	-0.203
6	H	-0.094
7	H	-0.094
8	H	-0.133
9	H	-0.133
10	H	-0.069
11	H	-0.069

	x	y	z	Total
	1.840	-1.512	0.000	2.382
CHELPG
AIM
ESP

	x	y	z
x	8.118	-1.183	0.000
y	-1.183	8.329	0.000
z	0.000	0.000	8.102

<r²>	121.242
(<r²>)^1/2	11.011

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

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

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