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	hartrees
Energy at 0K	-578.733861
Energy at 298.15K	-578.741579
HF Energy	-578.733861
Nuclear repulsion energy	165.857824

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'	3175	3022	22.00	62.43	0.55	0.71
2	A'	3155	3003	33.25	109.29	0.73	0.85
3	A'	3123	2972	2.42	132.59	0.40	0.57
4	A'	3071	2923	20.66	294.00	0.01	0.03
5	A'	1514	1441	10.78	1.23	0.74	0.85
6	A'	1501	1428	9.94	13.28	0.75	0.86
7	A'	1429	1361	9.61	1.22	0.74	0.85
8	A'	1302	1239	37.07	6.47	0.70	0.83
9	A'	1193	1135	17.49	0.82	0.75	0.86
10	A'	1090	1037	18.40	4.85	0.28	0.44
11	A'	911	867	11.13	8.11	0.63	0.77
12	A'	636	605	32.54	15.48	0.25	0.41
13	A'	425	404	2.29	1.85	0.11	0.20
14	A'	341	324	1.64	1.45	0.55	0.71
15	A'	274	261	0.14	0.07	0.66	0.80
16	A"	3172	3019	11.09	43.53	0.75	0.86
17	A"	3149	2997	2.15	15.55	0.75	0.86
18	A"	3067	2919	14.71	3.22	0.75	0.86
19	A"	1493	1421	0.44	14.26	0.75	0.86
20	A"	1487	1416	2.87	3.62	0.75	0.86
21	A"	1417	1348	16.85	1.35	0.75	0.86
22	A"	1362	1297	0.63	2.53	0.75	0.86
23	A"	1164	1108	2.96	3.44	0.75	0.86
24	A"	958	912	0.04	1.50	0.75	0.86
25	A"	945	900	1.82	0.11	0.75	0.86
26	A"	325	309	1.82	1.44	0.75	0.86
27	A"	244	232	0.05	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.886	1.023	0.000
C2	0.567	-0.071	0.000
C3	0.567	-0.904	1.267
C4	0.567	-0.904	-1.267
H5	1.417	0.614	0.000
H6	1.466	-1.527	1.293
H7	1.466	-1.527	-1.293
H8	0.560	-0.273	2.158
H9	0.560	-0.273	-2.158
H10	-0.307	-1.560	1.301
H11	-0.307	-1.560	-1.301

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8181	2.7252	2.7252	2.3385	3.7018	3.7018	2.9023	2.9023	2.9487	2.9487
C2	1.8181		1.5164	1.5164	1.0921	2.1447	2.1447	2.1672	2.1672	2.1612	2.1612
C3	2.7252	1.5164		2.5347	2.1525	1.0948	2.7842	1.0914	3.4828	1.0929	2.7911
C4	2.7252	1.5164	2.5347		2.1525	2.7842	1.0948	3.4828	1.0914	2.7911	1.0929
H5	2.3385	1.0921	2.1525	2.1525		2.5014	2.5014	2.4853	2.4853	3.0642	3.0642
H6	3.7018	2.1447	1.0948	2.7842	2.5014		2.5855	1.7728	3.7816	1.7739	3.1424
H7	3.7018	2.1447	2.7842	1.0948	2.5014	2.5855		3.7816	1.7728	3.1424	1.7739
H8	2.9023	2.1672	1.0914	3.4828	2.4853	1.7728	3.7816		4.3155	1.7723	3.7909
H9	2.9023	2.1672	3.4828	1.0914	2.4853	3.7816	1.7728	4.3155		3.7909	1.7723
H10	2.9487	2.1612	1.0929	2.7911	3.0642	1.7739	3.1424	1.7723	3.7909		2.6022
H11	2.9487	2.1612	2.7911	1.0929	3.0642	3.1424	1.7739	3.7909	1.7723	2.6022

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.292	Cl1	C2	C4	109.292
Cl1	C3	H5	55.817	C2	C3	H6	109.381
C2	C3	H8	111.369	C2	C3	H10	110.803
C2	C4	H7	109.381	C2	C4	H9	111.369
C2	C4	H11	110.803	C3	C2	C4	113.395
C3	C2	H5	110.154	C4	C2	H5	110.154
H6	C3	H8	108.375	H6	C3	H10	108.366
H7	C4	H9	108.375	H7	C4	H11	108.366
H8	C3	H10	108.465	H9	C4	H11	108.465

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

using model chemistry: mPW1PW91/6-31+G**

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	-0.103
2	C	-0.013
3	C	-0.590
4	C	-0.590
5	H	0.211
6	H	0.171
7	H	0.171
8	H	0.187
9	H	0.187
10	H	0.184
11	H	0.184

	x	y	z	Total
	1.832	-1.539	0.000	2.393
CHELPG
AIM
ESP

	x	y	z
x	7.199	-1.136	0.000
y	-1.136	7.305	0.000
z	0.000	0.000	6.938

<r²>	119.978
(<r²>)^1/2	10.953

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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