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	hartrees
Energy at 0K	-578.722902
Energy at 298.15K	-578.730433
HF Energy	-578.722902
Nuclear repulsion energy	163.903584

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'	3048	3048	29.02	61.20	0.41	0.58
2	A'	3024	3024	34.23	85.12	0.75	0.86
3	A'	3002	3002	0.58	158.16	0.41	0.58
4	A'	2961	2961	28.11	331.75	0.03	0.05
5	A'	1473	1473	6.39	1.53	0.75	0.86
6	A'	1457	1457	8.53	10.66	0.74	0.85
7	A'	1386	1386	4.28	0.91	0.48	0.65
8	A'	1242	1242	27.25	5.66	0.69	0.82
9	A'	1150	1150	18.10	1.25	0.65	0.79
10	A'	1048	1048	12.15	4.07	0.41	0.58
11	A'	850	850	11.28	7.27	0.50	0.67
12	A'	568	568	30.93	15.60	0.27	0.42
13	A'	409	409	2.79	1.81	0.13	0.23
14	A'	325	325	2.91	2.12	0.55	0.71
15	A'	256	256	0.18	0.05	0.68	0.81
16	A"	3043	3043	14.63	43.54	0.75	0.86
17	A"	3016	3016	3.81	15.40	0.75	0.86
18	A"	2955	2955	11.58	8.91	0.75	0.86
19	A"	1453	1453	0.14	12.06	0.75	0.86
20	A"	1445	1445	2.42	3.24	0.75	0.86
21	A"	1369	1369	8.20	1.29	0.75	0.86
22	A"	1327	1327	3.29	2.29	0.75	0.86
23	A"	1106	1106	4.24	2.44	0.75	0.86
24	A"	926	926	1.37	0.43	0.75	0.86
25	A"	918	918	0.00	0.72	0.75	0.86
26	A"	309	309	1.71	1.53	0.75	0.86
27	A"	231	231	0.02	0.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.906	1.035	0.000
C2	0.581	-0.081	0.000
C3	0.581	-0.913	1.281
C4	0.581	-0.913	-1.281
H5	1.420	0.621	0.000
H6	1.488	-1.532	1.314
H7	1.488	-1.532	-1.314
H8	0.568	-0.274	2.170
H9	0.568	-0.274	-2.170
H10	-0.291	-1.577	1.317
H11	-0.291	-1.577	-1.317

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8590	2.7647	2.7647	2.3624	3.7480	3.7480	2.9320	2.9320	2.9889	2.9889
C2	1.8590		1.5271	1.5271	1.0944	2.1575	2.1575	2.1789	2.1789	2.1753	2.1753
C3	2.7647	1.5271		2.5620	2.1675	1.0995	2.8178	1.0949	3.5100	1.0965	2.8200
C4	2.7647	1.5271	2.5620		2.1675	2.8178	1.0995	3.5100	1.0949	2.8200	1.0965
H5	2.3624	1.0944	2.1675	2.1675		2.5234	2.5234	2.4975	2.4975	3.0812	3.0812
H6	3.7480	2.1575	1.0995	2.8178	2.5234		2.6272	1.7787	3.8168	1.7799	3.1764
H7	3.7480	2.1575	2.8178	1.0995	2.5234	2.6272		3.8168	1.7787	3.1764	1.7799
H8	2.9320	2.1789	1.0949	3.5100	2.4975	1.7787	3.8168		4.3407	1.7785	3.8209
H9	2.9320	2.1789	3.5100	1.0949	2.4975	3.8168	1.7787	4.3407		3.8209	1.7785
H10	2.9889	2.1753	1.0965	2.8200	3.0812	1.7799	3.1764	1.7785	3.8209		2.6346
H11	2.9889	2.1753	2.8200	1.0965	3.0812	3.1764	1.7799	3.8209	1.7785	2.6346

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.073	Cl1	C2	C4	109.073
Cl1	C3	H5	55.663	C2	C3	H6	109.368
C2	C3	H8	111.340	C2	C3	H10	110.949
C2	C4	H7	109.368	C2	C4	H9	111.340
C2	C4	H11	110.949	C3	C2	C4	114.036
C3	C2	H5	110.453	C4	C2	H5	110.453
H6	C3	H8	108.303	H6	C3	H10	108.293
H7	C4	H9	108.303	H7	C4	H11	108.293
H8	C3	H10	108.499	H9	C4	H11	108.499

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

using model chemistry: BLYP/Def2TZVPP

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	-0.207
2	C	0.052
3	C	-0.222
4	C	-0.222
5	H	0.097
6	H	0.075
7	H	0.075
8	H	0.094
9	H	0.094
10	H	0.082
11	H	0.082

	x	y	z	Total
	1.698	-1.420	0.000	2.214
CHELPG
AIM
ESP

	x	y	z
x	7.795	-1.287	0.000
y	-1.287	7.984	0.000
z	0.000	0.000	7.707

<r²>	122.747
(<r²>)^1/2	11.079

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

using model chemistry: BLYP/Def2TZVPP

States and conformations

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