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	hartrees
Energy at 0K	-578.445035
Energy at 298.15K	-578.452592
HF Energy	-578.445035
Nuclear repulsion energy	165.048357

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'	3061	3041	18.87	65.57	0.47	0.64
2	A'	3038	3019	30.06	100.19	0.74	0.85
3	A'	3005	2985	1.55	134.42	0.36	0.53
4	A'	2967	2948	21.84	378.47	0.01	0.03
5	A'	1452	1443	7.39	0.93	0.75	0.85
6	A'	1437	1427	10.31	6.78	0.73	0.85
7	A'	1363	1354	6.65	1.07	0.29	0.45
8	A'	1230	1222	26.69	5.67	0.50	0.67
9	A'	1143	1135	19.30	2.09	0.73	0.84
10	A'	1038	1032	14.90	4.78	0.22	0.36
11	A'	872	866	10.61	6.06	0.50	0.66
12	A'	596	592	28.17	16.46	0.17	0.29
13	A'	407	404	2.21	1.87	0.07	0.13
14	A'	324	322	2.19	1.68	0.44	0.61
15	A'	256	255	0.18	0.05	0.45	0.62
16	A"	3058	3038	11.22	40.08	0.75	0.86
17	A"	3031	3012	1.64	16.11	0.75	0.86
18	A"	2963	2944	11.12	8.53	0.75	0.86
19	A"	1431	1422	0.13	7.76	0.75	0.86
20	A"	1423	1414	2.38	2.30	0.75	0.86
21	A"	1348	1339	14.48	0.47	0.75	0.86
22	A"	1311	1302	1.54	1.74	0.75	0.86
23	A"	1119	1112	3.56	2.01	0.75	0.86
24	A"	919	913	0.31	0.42	0.75	0.86
25	A"	907	901	0.96	0.26	0.75	0.86
26	A"	309	307	1.54	1.14	0.75	0.86
27	A"	231	229	0.03	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.897	1.023	0.000
C2	0.574	-0.075	0.000
C3	0.574	-0.904	1.272
C4	0.574	-0.904	-1.272
H5	1.418	0.627	0.000
H6	1.482	-1.526	1.303
H7	1.482	-1.526	-1.303
H8	0.561	-0.268	2.165
H9	0.561	-0.268	-2.165
H10	-0.300	-1.569	1.304
H11	-0.300	-1.569	-1.304

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8357	2.7380	2.7380	2.3484	3.7223	3.7223	2.9114	2.9114	2.9624	2.9624
C2	1.8357		1.5183	1.5183	1.0977	2.1511	2.1511	2.1734	2.1734	2.1671	2.1671
C3	2.7380	1.5183		2.5435	2.1621	1.1010	2.7998	1.0968	3.4950	1.0986	2.7999
C4	2.7380	1.5183	2.5435		2.1621	2.7998	1.1010	3.4950	1.0968	2.7999	1.0986
H5	2.3484	1.0977	2.1621	2.1621		2.5175	2.5175	2.4945	2.4945	3.0780	3.0780
H6	3.7223	2.1511	1.1010	2.7998	2.5175		2.6053	1.7823	3.8022	1.7826	3.1578
H7	3.7223	2.1511	2.7998	1.1010	2.5175	2.6053		3.8022	1.7823	3.1578	1.7826
H8	2.9114	2.1734	1.0968	3.4950	2.4945	1.7823	3.8022		4.3296	1.7817	3.8033
H9	2.9114	2.1734	3.4950	1.0968	2.4945	3.8022	1.7823	4.3296		3.8033	1.7817
H10	2.9624	2.1671	1.0986	2.7999	3.0780	1.7826	3.1578	1.7817	3.8033		2.6077
H11	2.9624	2.1671	2.7999	1.0986	3.0780	3.1578	1.7826	3.8033	1.7817	2.6077

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.073	Cl1	C2	C4	109.073
Cl1	C3	H5	55.793	C2	C3	H6	109.393
C2	C3	H8	111.407	C2	C3	H10	110.790
C2	C4	H7	109.393	C2	C4	H9	111.407
C2	C4	H11	110.790	C3	C2	C4	113.780
C3	C2	H5	110.448	C4	C2	H5	110.448
H6	C3	H8	108.383	H6	C3	H10	108.280
H7	C4	H9	108.383	H7	C4	H11	108.280
H8	C3	H10	108.503	H9	C4	H11	108.503

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

using model chemistry: PBEPBE/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	-0.391
2	C	0.363
3	C	-0.709
4	C	-0.709
5	H	0.165
6	H	0.193
7	H	0.193
8	H	0.236
9	H	0.236
10	H	0.212
11	H	0.212

	x	y	z	Total
	1.737	-1.450	0.000	2.263
CHELPG
AIM
ESP

	x	y	z
x	8.373	-1.167	0.000
y	-1.167	8.667	0.000
z	0.000	0.000	8.470

<r²>	121.088
(<r²>)^1/2	11.004

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

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

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