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	hartrees
Energy at 0K	-578.727790
Energy at 298.15K	-578.735320
HF Energy	-578.727790
Nuclear repulsion energy	163.647825

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'	3044	3033	26.86	60.45	0.35	0.51
2	A'	3020	3010	29.61	82.47	0.74	0.85
3	A'	3000	2990	0.89	163.87	0.40	0.57
4	A'	2957	2947	29.12	373.96	0.03	0.06
5	A'	1472	1467	6.39	0.96	0.75	0.86
6	A'	1456	1451	9.03	7.21	0.74	0.85
7	A'	1385	1380	4.26	1.11	0.25	0.40
8	A'	1237	1233	29.25	6.42	0.44	0.61
9	A'	1150	1146	20.61	2.08	0.75	0.86
10	A'	1045	1042	12.72	4.82	0.20	0.34
11	A'	848	845	12.09	7.05	0.51	0.67
12	A'	561	559	33.53	18.96	0.19	0.31
13	A'	408	407	3.07	2.69	0.08	0.14
14	A'	324	322	3.31	2.61	0.38	0.55
15	A'	254	253	0.19	0.06	0.39	0.56
16	A"	3038	3028	13.62	40.39	0.75	0.86
17	A"	3010	3000	3.56	15.04	0.75	0.86
18	A"	2952	2942	10.52	12.59	0.75	0.86
19	A"	1452	1447	0.08	8.08	0.75	0.86
20	A"	1443	1438	2.33	2.25	0.75	0.86
21	A"	1368	1363	8.70	0.76	0.75	0.86
22	A"	1327	1322	3.46	1.59	0.75	0.86
23	A"	1105	1101	4.11	2.02	0.75	0.86
24	A"	925	922	1.29	0.35	0.75	0.86
25	A"	918	915	0.00	0.50	0.75	0.86
26	A"	307	306	1.56	1.24	0.75	0.86
27	A"	229	228	0.03	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.912	1.035	0.000
C2	0.585	-0.084	0.000
C3	0.585	-0.913	1.281
C4	0.585	-0.913	-1.281
H5	1.418	0.625	0.000
H6	1.494	-1.530	1.314
H7	1.494	-1.530	-1.314
H8	0.572	-0.274	2.170
H9	0.572	-0.274	-2.170
H10	-0.284	-1.579	1.318
H11	-0.284	-1.579	-1.318

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8692	2.7708	2.7708	2.3663	3.7545	3.7545	2.9369	2.9369	2.9943	2.9943
C2	1.8692		1.5260	1.5260	1.0937	2.1549	2.1549	2.1785	2.1785	2.1748	2.1748
C3	2.7708	1.5260		2.5627	2.1680	1.0993	2.8181	1.0945	3.5100	1.0962	2.8208
C4	2.7708	1.5260	2.5627		2.1680	2.8181	1.0993	3.5100	1.0945	2.8208	1.0962
H5	2.3663	1.0937	2.1680	2.1680		2.5251	2.5251	2.4967	2.4967	3.0813	3.0813
H6	3.7545	2.1549	1.0993	2.8181	2.5251		2.6274	1.7781	3.8165	1.7791	3.1767
H7	3.7545	2.1549	2.8181	1.0993	2.5251	2.6274		3.8165	1.7781	3.1767	1.7791
H8	2.9369	2.1785	1.0945	3.5100	2.4967	1.7781	3.8165		4.3402	1.7784	3.8215
H9	2.9369	2.1785	3.5100	1.0945	2.4967	3.8165	1.7781	4.3402		3.8215	1.7784
H10	2.9943	2.1748	1.0962	2.8208	3.0813	1.7791	3.1767	1.7784	3.8215		2.6361
H11	2.9943	2.1748	2.8208	1.0962	3.0813	3.1767	1.7791	3.8215	1.7784	2.6361

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	108.969	Cl1	C2	C4	108.969
Cl1	C3	H5	55.654	C2	C3	H6	109.256
C2	C3	H8	111.399	C2	C3	H10	111.005
C2	C4	H7	109.256	C2	C4	H9	111.399
C2	C4	H11	111.005	C3	C2	C4	114.204
C3	C2	H5	110.610	C4	C2	H5	110.610
H6	C3	H8	108.292	H6	C3	H10	108.257
H7	C4	H9	108.292	H7	C4	H11	108.257
H8	C3	H10	108.541	H9	C4	H11	108.541

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

using model chemistry: BLYP/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	-0.411
2	C	0.507
3	C	-0.679
4	C	-0.679
5	H	0.148
6	H	0.163
7	H	0.163
8	H	0.207
9	H	0.207
10	H	0.188
11	H	0.188

	x	y	z	Total
	1.825	-1.528	0.000	2.380
CHELPG
AIM
ESP

	x	y	z
x	8.507	-1.254	0.000
y	-1.254	8.795	0.000
z	0.000	0.000	8.533

<r²>	123.254
(<r²>)^1/2	11.102

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

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

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