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	hartrees
Energy at 0K	-575.804068
Energy at 298.15K	-575.811830
HF Energy	-575.804068
Nuclear repulsion energy	163.647064

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'	3189	3058	11.59	38.34	0.04	0.08
2	A'	3170	3039	4.02	77.40	0.73	0.84
3	A'	3147	3017	6.45	129.67	0.72	0.83
4	A'	3083	2956	9.64	197.03	0.02	0.04
5	A'	1571	1506	15.56	1.80	0.60	0.75
6	A'	1558	1494	9.23	31.79	0.75	0.86
7	A'	1477	1416	11.53	3.18	0.54	0.70
8	A'	1301	1247	39.94	7.76	0.65	0.79
9	A'	1226	1175	27.75	2.50	0.74	0.85
10	A'	1107	1061	15.01	8.47	0.62	0.76
11	A'	905	868	11.32	9.02	0.67	0.80
12	A'	612	587	33.87	20.66	0.29	0.45
13	A'	424	407	2.09	1.85	0.23	0.37
14	A'	342	328	2.82	2.11	0.54	0.70
15	A'	282	271	0.18	0.04	0.56	0.72
16	A"	3176	3045	7.12	35.78	0.75	0.86
17	A"	3147	3017	0.45	9.66	0.75	0.86
18	A"	3080	2953	3.82	3.12	0.75	0.86
19	A"	1550	1486	0.61	33.63	0.75	0.86
20	A"	1544	1481	5.15	4.07	0.75	0.86
21	A"	1462	1401	20.40	6.73	0.75	0.86
22	A"	1396	1338	2.28	3.66	0.75	0.86
23	A"	1167	1119	5.52	5.58	0.75	0.86
24	A"	997	956	3.49	0.17	0.75	0.86
25	A"	984	944	0.37	1.87	0.75	0.86
26	A"	320	307	2.13	2.41	0.75	0.86
27	A"	254	244	0.07	0.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.968	0.984	0.000
C2	0.626	-0.046	0.000
C3	0.626	-0.883	1.272
C4	0.626	-0.883	-1.272
H5	1.417	0.703	0.000
H6	1.549	-1.472	1.315
H7	1.549	-1.472	-1.315
H8	0.569	-0.248	2.159
H9	0.569	-0.248	-2.159
H10	-0.229	-1.564	1.268
H11	-0.229	-1.564	-1.268

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8976	2.7648	2.7648	2.4012	3.7547	3.7547	2.9226	2.9226	2.9404	2.9404
C2	1.8976		1.5230	1.5230	1.0892	2.1486	2.1486	2.1694	2.1694	2.1551	2.1551
C3	2.7648	1.5230		2.5447	2.1817	1.0960	2.8099	1.0920	3.4902	1.0935	2.7655
C4	2.7648	1.5230	2.5447		2.1817	2.8099	1.0960	3.4902	1.0920	2.7655	1.0935
H5	2.4012	1.0892	2.1817	2.1817		2.5452	2.5452	2.5072	2.5072	3.0753	3.0753
H6	3.7547	2.1486	1.0960	2.8099	2.5452		2.6307	1.7808	3.8120	1.7816	3.1375
H7	3.7547	2.1486	2.8099	1.0960	2.5452	2.6307		3.8120	1.7808	3.1375	1.7816
H8	2.9226	2.1694	1.0920	3.4902	2.5072	1.7808	3.8120		4.3183	1.7786	3.7567
H9	2.9226	2.1694	3.4902	1.0920	2.5072	3.8120	1.7808	4.3183		3.7567	1.7786
H10	2.9404	2.1551	1.0935	2.7655	3.0753	1.7816	3.1375	1.7786	3.7567		2.5355
H11	2.9404	2.1551	2.7655	1.0935	3.0753	3.1375	1.7816	3.7567	1.7786	2.5355

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	107.353	Cl1	C2	C4	107.353
Cl1	C3	H5	56.617	C2	C3	H6	109.156
C2	C3	H8	111.037	C2	C3	H10	109.812
C2	C4	H7	109.156	C2	C4	H9	111.037
C2	C4	H11	109.812	C3	C2	C4	113.318
C3	C2	H5	112.203	C4	C2	H5	112.203
H6	C3	H8	108.945	H6	C3	H10	108.917
H7	C4	H9	108.945	H7	C4	H11	108.917
H8	C3	H10	108.938	H9	C4	H11	108.938

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

using model chemistry: M06-2X/3-21G

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	-0.065
2	C	-0.432
3	C	-0.541
4	C	-0.541
5	H	0.266
6	H	0.210
7	H	0.210
8	H	0.226
9	H	0.226
10	H	0.221
11	H	0.221

	x	y	z	Total
	2.279	-1.744	0.000	2.869
CHELPG
AIM
ESP

	x	y	z
x	6.316	-1.436	0.000
y	-1.436	5.782	0.000
z	0.000	0.000	5.208

<r²>	122.466
(<r²>)^1/2	11.066

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

using model chemistry: M06-2X/3-21G

States and conformations

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