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	hartrees
Energy at 0K	-578.729896
Energy at 298.15K	-578.737633
HF Energy	-578.729896
Nuclear repulsion energy	166.511618

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'	3158	3158	14.50	58.01	0.41	0.58
2	A'	3140	3140	27.33	79.88	0.66	0.79
3	A'	3115	3115	0.31	113.57	0.47	0.64
4	A'	3065	3065	16.34	325.36	0.01	0.02
5	A'	1510	1510	7.58	0.49	0.75	0.86
6	A'	1496	1496	8.96	6.85	0.75	0.85
7	A'	1421	1421	6.65	0.45	0.57	0.73
8	A'	1294	1294	31.24	4.96	0.52	0.69
9	A'	1192	1192	15.66	1.50	0.55	0.71
10	A'	1087	1087	14.95	3.93	0.19	0.32
11	A'	913	913	9.88	7.41	0.45	0.62
12	A'	645	645	27.90	17.04	0.16	0.28
13	A'	427	427	1.77	1.76	0.07	0.13
14	A'	343	343	1.51	1.42	0.44	0.61
15	A'	279	279	0.13	0.08	0.50	0.67
16	A"	3155	3155	9.93	34.15	0.75	0.86
17	A"	3132	3132	0.33	10.88	0.75	0.86
18	A"	3062	3062	8.96	3.49	0.75	0.86
19	A"	1488	1488	0.14	6.99	0.75	0.86
20	A"	1483	1483	2.39	2.36	0.75	0.86
21	A"	1408	1408	12.15	0.03	0.75	0.86
22	A"	1365	1365	0.49	1.91	0.75	0.86
23	A"	1162	1162	2.06	2.72	0.75	0.86
24	A"	962	962	0.03	0.89	0.75	0.86
25	A"	947	947	1.14	0.17	0.75	0.86
26	A"	326	326	1.50	1.20	0.75	0.86
27	A"	245	245	0.02	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.890	1.009	0.000
C2	0.571	-0.061	0.000
C3	0.571	-0.896	1.262
C4	0.571	-0.896	-1.262
H5	1.411	0.630	0.000
H6	1.469	-1.515	1.287
H7	1.469	-1.515	-1.287
H8	0.554	-0.268	2.150
H9	0.554	-0.268	-2.150
H10	-0.301	-1.550	1.281
H11	-0.301	-1.550	-1.281

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8103	2.7125	2.7125	2.3313	3.6868	3.6868	2.8880	2.8880	2.9214	2.9214
C2	1.8103		1.5140	1.5140	1.0874	2.1399	2.1399	2.1605	2.1605	2.1491	2.1491
C3	2.7125	1.5140		2.5247	2.1515	1.0911	2.7728	1.0877	3.4701	1.0898	2.7669
C4	2.7125	1.5140	2.5247		2.1515	2.7728	1.0911	3.4701	1.0877	2.7669	1.0898
H5	2.3313	1.0874	2.1515	2.1515		2.5024	2.5024	2.4830	2.4830	3.0533	3.0533
H6	3.6868	2.1399	1.0911	2.7728	2.5024		2.5736	1.7714	3.7691	1.7707	3.1192
H7	3.6868	2.1399	2.7728	1.0911	2.5024	2.5736		3.7691	1.7714	3.1192	1.7707
H8	2.8880	2.1605	1.0877	3.4701	2.4830	1.7714	3.7691		4.3007	1.7688	3.7613
H9	2.8880	2.1605	3.4701	1.0877	2.4830	3.7691	1.7714	4.3007		3.7613	1.7688
H10	2.9214	2.1491	1.0898	2.7669	3.0533	1.7707	3.1192	1.7688	3.7613		2.5620
H11	2.9214	2.1491	2.7669	1.0898	3.0533	3.1192	1.7707	3.7613	1.7688	2.5620

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.039	Cl1	C2	C4	109.039
Cl1	C3	H5	55.853	C2	C3	H6	109.378
C2	C3	H8	111.223	C2	C3	H10	110.193
C2	C4	H7	109.378	C2	C4	H9	111.223
C2	C4	H11	110.193	C3	C2	C4	112.984
C3	C2	H5	110.528	C4	C2	H5	110.528
H6	C3	H8	108.779	H6	C3	H10	108.567
H7	C4	H9	108.779	H7	C4	H11	108.567
H8	C3	H10	108.645	H9	C4	H11	108.645

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

using model chemistry: M06-2X/daug-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	-0.614
2	C	0.184
3	C	-1.475
4	C	-1.475
5	H	0.615
6	H	0.418
7	H	0.418
8	H	0.402
9	H	0.402
10	H	0.562
11	H	0.562

	x	y	z	Total
	1.750	-1.427	0.000	2.258
CHELPG
AIM
ESP

	x	y	z
x	7.903	-1.073	0.000
y	-1.073	8.100	0.000
z	0.000	0.000	7.918

<r²>	119.128
(<r²>)^1/2	10.915

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

using model chemistry: M06-2X/daug-cc-pVTZ

States and conformations

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