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	hartrees
Energy at 0K	-578.676676
Energy at 298.15K	-578.684405
HF Energy	-578.676676
Nuclear repulsion energy	165.831322

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	17.08	62.93	0.42	0.59
2	A'	3151	3151	30.98	85.56	0.65	0.79
3	A'	3128	3128	0.48	131.62	0.47	0.64
4	A'	3067	3067	18.56	345.00	0.01	0.02
5	A'	1484	1484	8.14	0.47	0.75	0.86
6	A'	1468	1468	8.87	6.57	0.75	0.86
7	A'	1398	1398	8.99	0.78	0.60	0.75
8	A'	1278	1278	30.63	5.20	0.60	0.75
9	A'	1181	1181	16.21	2.07	0.54	0.70
10	A'	1070	1070	16.13	4.07	0.20	0.34
11	A'	915	915	9.42	7.55	0.44	0.62
12	A'	639	639	28.02	16.88	0.18	0.30
13	A'	425	425	1.90	1.67	0.08	0.15
14	A'	344	344	1.70	1.49	0.48	0.65
15	A'	276	276	0.12	0.07	0.58	0.73
16	A"	3167	3167	10.77	38.55	0.75	0.86
17	A"	3142	3142	0.61	11.89	0.75	0.86
18	A"	3064	3064	9.93	3.77	0.75	0.86
19	A"	1461	1461	0.19	6.95	0.75	0.86
20	A"	1455	1455	2.04	2.39	0.75	0.86
21	A"	1392	1392	16.05	0.03	0.75	0.86
22	A"	1342	1342	0.00	1.93	0.75	0.86
23	A"	1163	1163	1.77	2.78	0.75	0.86
24	A"	950	950	0.00	0.77	0.75	0.86
25	A"	930	930	1.34	0.16	0.75	0.86
26	A"	328	328	1.62	1.24	0.75	0.86
27	A"	238	238	0.03	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.894	1.013	0.000
C2	0.573	-0.065	0.000
C3	0.573	-0.899	1.267
C4	0.573	-0.899	-1.267
H5	1.418	0.631	0.000
H6	1.478	-1.521	1.290
H7	1.478	-1.521	-1.290
H8	0.560	-0.263	2.158
H9	0.560	-0.263	-2.158
H10	-0.306	-1.555	1.288
H11	-0.306	-1.555	-1.288

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8197	2.7223	2.7223	2.3429	3.7026	3.7026	2.8973	2.8973	2.9325	2.9325
C2	1.8197		1.5171	1.5171	1.0947	2.1460	2.1460	2.1668	2.1668	2.1571	2.1571
C3	2.7223	1.5171		2.5341	2.1589	1.0984	2.7831	1.0947	3.4834	1.0967	2.7807
C4	2.7223	1.5171	2.5341		2.1589	2.7831	1.0984	3.4834	1.0947	2.7807	1.0967
H5	2.3429	1.0947	2.1589	2.1589		2.5102	2.5102	2.4882	2.4882	3.0676	3.0676
H6	3.7026	2.1460	1.0984	2.7831	2.5102		2.5805	1.7830	3.7835	1.7837	3.1354
H7	3.7026	2.1460	2.7831	1.0984	2.5102	2.5805		3.7835	1.7830	3.1354	1.7837
H8	2.8973	2.1668	1.0947	3.4834	2.4882	1.7830	3.7835		4.3154	1.7819	3.7808
H9	2.8973	2.1668	3.4834	1.0947	2.4882	3.7835	1.7830	4.3154		3.7808	1.7819
H10	2.9325	2.1571	1.0967	2.7807	3.0676	1.7837	3.1354	1.7819	3.7808		2.5767
H11	2.9325	2.1571	2.7807	1.0967	3.0676	3.1354	1.7837	3.7808	1.7819	2.5767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.005	Cl1	C2	C4	109.005
Cl1	C3	H5	55.943	C2	C3	H6	109.222
C2	C3	H8	111.084	C2	C3	H10	110.196
C2	C4	H7	109.222	C2	C4	H9	111.084
C2	C4	H11	110.196	C3	C2	C4	113.266
C3	C2	H5	110.459	C4	C2	H5	110.459
H6	C3	H8	108.786	H6	C3	H10	108.703
H7	C4	H9	108.786	H7	C4	H11	108.703
H8	C3	H10	108.803	H9	C4	H11	108.803

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

using model chemistry: M06-2X/aug-cc-pVDZ

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	-0.044
2	C	-0.396
3	C	1.060
4	C	1.060
5	H	-0.361
6	H	-0.206
7	H	-0.206
8	H	-0.249
9	H	-0.249
10	H	-0.204
11	H	-0.204

	x	y	z	Total
	1.788	-1.466	0.000	2.312
CHELPG
AIM
ESP

	x	y	z
x	7.957	-1.118	0.000
y	-1.118	8.140	0.000
z	0.000	0.000	7.916

<r²>	119.926
(<r²>)^1/2	10.951

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

using model chemistry: M06-2X/aug-cc-pVDZ

States and conformations

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