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	hartrees
Energy at 0K	-578.771480
Energy at 298.15K	-578.779199
HF Energy	-578.771480
Nuclear repulsion energy	166.086373

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'	3149	3149	22.50	56.48	0.40	0.57
2	A'	3129	3129	35.06	86.14	0.68	0.81
3	A'	3106	3106	0.26	125.59	0.44	0.61
4	A'	3052	3052	20.74	332.53	0.01	0.02
5	A'	1514	1514	8.47	0.50	0.75	0.86
6	A'	1499	1499	9.43	6.81	0.74	0.85
7	A'	1429	1429	7.12	0.58	0.44	0.61
8	A'	1297	1297	31.84	5.38	0.51	0.67
9	A'	1195	1195	17.02	1.41	0.65	0.79
10	A'	1090	1090	15.26	3.96	0.19	0.33
11	A'	907	907	10.45	6.83	0.47	0.64
12	A'	641	641	27.28	16.83	0.16	0.27
13	A'	428	428	1.80	1.74	0.06	0.12
14	A'	343	343	1.73	1.46	0.41	0.58
15	A'	271	271	0.13	0.06	0.48	0.65
16	A"	3144	3144	12.61	36.11	0.75	0.86
17	A"	3121	3121	1.16	12.04	0.75	0.86
18	A"	3048	3048	12.13	3.69	0.75	0.86
19	A"	1492	1492	0.21	6.98	0.75	0.86
20	A"	1486	1486	2.79	2.26	0.75	0.86
21	A"	1416	1416	13.43	0.07	0.75	0.86
22	A"	1369	1369	0.47	1.82	0.75	0.86
23	A"	1159	1159	2.58	2.42	0.75	0.86
24	A"	962	962	0.11	0.76	0.75	0.86
25	A"	950	950	1.13	0.18	0.75	0.86
26	A"	326	326	1.54	1.06	0.75	0.86
27	A"	239	239	0.02	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.886	1.021	0.000
C2	0.567	-0.071	0.000
C3	0.567	-0.904	1.265
C4	0.567	-0.904	-1.265
H5	1.412	0.615	0.000
H6	1.465	-1.524	1.288
H7	1.465	-1.524	-1.288
H8	0.559	-0.274	2.153
H9	0.559	-0.274	-2.153
H10	-0.304	-1.558	1.294
H11	-0.304	-1.558	-1.294

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8180	2.7235	2.7235	2.3334	3.6967	3.6967	2.8984	2.8984	2.9439	2.9439
C2	1.8180		1.5144	1.5144	1.0875	2.1392	2.1392	2.1622	2.1622	2.1551	2.1551
C3	2.7235	1.5144		2.5297	2.1488	1.0916	2.7761	1.0880	3.4749	1.0899	2.7811
C4	2.7235	1.5144	2.5297		2.1488	2.7761	1.0916	3.4749	1.0880	2.7811	1.0899
H5	2.3334	1.0875	2.1488	2.1488		2.4967	2.4967	2.4802	2.4802	3.0556	3.0556
H6	3.6967	2.1392	1.0916	2.7761	2.4967		2.5755	1.7693	3.7707	1.7695	3.1299
H7	3.6967	2.1392	2.7761	1.0916	2.4967	2.5755		3.7707	1.7693	3.1299	1.7695
H8	2.8984	2.1622	1.0880	3.4749	2.4802	1.7693	3.7707		4.3052	1.7688	3.7775
H9	2.8984	2.1622	3.4749	1.0880	2.4802	3.7707	1.7693	4.3052		3.7775	1.7688
H10	2.9439	2.1551	1.0899	2.7811	3.0556	1.7695	3.1299	1.7688	3.7775		2.5879
H11	2.9439	2.1551	2.7811	1.0899	3.0556	3.1299	1.7695	3.7775	1.7688	2.5879

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.292	Cl1	C2	C4	109.292
Cl1	C3	H5	55.734	C2	C3	H6	109.268
C2	C3	H8	111.317	C2	C3	H10	110.635
C2	C4	H7	109.268	C2	C4	H9	111.317
C2	C4	H11	110.635	C3	C2	C4	113.280
C3	C2	H5	110.275	C4	C2	H5	110.275
H6	C3	H8	108.528	H6	C3	H10	108.410
H7	C4	H9	108.528	H7	C4	H11	108.410
H8	C3	H10	108.612	H9	C4	H11	108.612

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

using model chemistry: wB97X-D/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	-1.081
2	C	1.488
3	C	-1.627
4	C	-1.627
5	H	0.510
6	H	0.421
7	H	0.421
8	H	0.300
9	H	0.300
10	H	0.448
11	H	0.448

	x	y	z	Total
	1.772	-1.475	0.000	2.305
CHELPG
AIM
ESP

	x	y	z
x	7.951	-1.050	0.000
y	-1.050	8.184	0.000
z	0.000	0.000	7.962

<r²>	119.626
(<r²>)^1/2	10.937

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

using model chemistry: wB97X-D/daug-cc-pVTZ

States and conformations

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