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	hartrees
Energy at 0K	-578.699189
Energy at 298.15K	-578.706952
HF Energy	-578.699189
Nuclear repulsion energy	166.065947

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'	3170	3170	22.45	54.22	0.46	0.63
2	A'	3153	3153	33.40	89.85	0.68	0.81
3	A'	3130	3130	0.74	137.20	0.54	0.70
4	A'	3076	3076	17.39	244.42	0.01	0.02
5	A'	1528	1528	11.38	0.95	0.75	0.86
6	A'	1514	1514	8.92	14.80	0.75	0.86
7	A'	1439	1439	8.94	1.43	0.47	0.64
8	A'	1319	1319	37.98	7.90	0.74	0.85
9	A'	1199	1199	16.00	1.00	0.68	0.81
10	A'	1099	1099	19.41	4.62	0.48	0.65
11	A'	916	916	10.53	7.67	0.63	0.77
12	A'	644	644	33.16	16.20	0.27	0.42
13	A'	430	430	1.98	1.24	0.23	0.37
14	A'	347	347	1.48	1.48	0.72	0.84
15	A'	283	283	0.11	0.05	0.68	0.81
16	A"	3166	3166	11.88	42.49	0.75	0.86
17	A"	3144	3144	0.82	12.69	0.75	0.86
18	A"	3072	3072	10.49	2.26	0.75	0.86
19	A"	1505	1505	0.49	17.39	0.75	0.86
20	A"	1500	1500	2.83	3.15	0.75	0.86
21	A"	1425	1425	15.31	1.15	0.75	0.86
22	A"	1370	1370	0.61	2.75	0.75	0.86
23	A"	1168	1168	2.09	3.67	0.75	0.86
24	A"	967	967	0.00	2.12	0.75	0.86
25	A"	954	954	2.05	0.08	0.75	0.86
26	A"	328	328	1.35	1.37	0.75	0.86
27	A"	247	247	0.07	0.16	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.893	1.012	0.000
C2	0.573	-0.061	0.000
C3	0.573	-0.898	1.265
C4	0.573	-0.898	-1.265
H5	1.414	0.632	0.000
H6	1.473	-1.518	1.294
H7	1.473	-1.518	-1.294
H8	0.557	-0.270	2.156
H9	0.557	-0.270	-2.156
H10	-0.299	-1.554	1.289
H11	-0.299	-1.554	-1.289

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8169	2.7197	2.7197	2.3380	3.6976	3.6976	2.8973	2.8973	2.9319	2.9319
C2	1.8169		1.5167	1.5167	1.0897	2.1462	2.1462	2.1660	2.1660	2.1562	2.1562
C3	2.7197	1.5167		2.5303	2.1558	1.0933	2.7826	1.0899	3.4783	1.0918	2.7772
C4	2.7197	1.5167	2.5303		2.1558	2.7826	1.0933	3.4783	1.0899	2.7772	1.0918
H5	2.3380	1.0897	2.1558	2.1558		2.5099	2.5099	2.4889	2.4889	3.0615	3.0615
H6	3.6976	2.1462	1.0933	2.7826	2.5099		2.5876	1.7719	3.7812	1.7725	3.1322
H7	3.6976	2.1462	2.7826	1.0933	2.5099	2.5876		3.7812	1.7719	3.1322	1.7725
H8	2.8973	2.1660	1.0899	3.4783	2.4889	1.7719	3.7812		4.3118	1.7705	3.7745
H9	2.8973	2.1660	3.4783	1.0899	2.4889	3.7812	1.7719	4.3118		3.7745	1.7705
H10	2.9319	2.1562	1.0918	2.7772	3.0615	1.7725	3.1322	1.7705	3.7745		2.5772
H11	2.9319	2.1562	2.7772	1.0918	3.0615	3.1322	1.7725	3.7745	1.7705	2.5772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.010	Cl1	C2	C4	109.010
Cl1	C3	H5	55.878	C2	C3	H6	109.559
C2	C3	H8	111.345	C2	C3	H10	110.449
C2	C4	H7	109.559	C2	C4	H9	111.345
C2	C4	H11	110.449	C3	C2	C4	113.056
C3	C2	H5	110.539	C4	C2	H5	110.539
H6	C3	H8	108.503	H6	C3	H10	108.425
H7	C4	H9	108.503	H7	C4	H11	108.425
H8	C3	H10	108.489	H9	C4	H11	108.489

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

using model chemistry: M06-2X/6-311G*

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	-0.092
2	C	-0.364
3	C	-0.639
4	C	-0.639
5	H	0.276
6	H	0.232
7	H	0.232
8	H	0.253
9	H	0.253
10	H	0.243
11	H	0.243

	x	y	z	Total
	1.858	-1.548	0.000	2.418
CHELPG
AIM
ESP

	x	y	z
x	6.859	-1.373	0.000
y	-1.373	6.806	0.000
z	0.000	0.000	6.376

<r²>	119.906
(<r²>)^1/2	10.950

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

using model chemistry: M06-2X/6-311G*

States and conformations

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