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	hartrees
Energy at 0K	-575.700262
Energy at 298.15K	-575.708043
HF Energy	-575.700262
Nuclear repulsion energy	165.387267

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'	3174	3048	18.05	42.69	0.45	0.62
2	A'	3154	3029	19.47	87.54	0.74	0.85
3	A'	3129	3006	0.34	128.69	0.51	0.67
4	A'	3072	2951	12.60	198.71	0.02	0.04
5	A'	1567	1505	15.05	2.14	0.66	0.79
6	A'	1554	1492	10.84	32.29	0.75	0.86
7	A'	1469	1410	13.24	3.22	0.53	0.69
8	A'	1318	1265	32.19	7.77	0.72	0.84
9	A'	1219	1171	21.18	1.37	0.74	0.85
10	A'	1119	1075	20.96	6.40	0.55	0.71
11	A'	903	867	10.13	7.91	0.64	0.78
12	A'	624	599	29.77	16.92	0.28	0.44
13	A'	429	412	2.01	1.42	0.18	0.30
14	A'	347	333	2.21	1.30	0.56	0.72
15	A'	279	268	0.13	0.03	0.61	0.76
16	A"	3167	3042	8.40	34.21	0.75	0.86
17	A"	3146	3021	2.01	13.50	0.75	0.86
18	A"	3068	2947	7.55	2.19	0.75	0.86
19	A"	1545	1484	1.11	30.36	0.75	0.86
20	A"	1539	1478	5.15	8.13	0.75	0.86
21	A"	1452	1394	22.19	6.33	0.75	0.86
22	A"	1385	1330	1.85	4.43	0.75	0.86
23	A"	1162	1116	4.96	3.87	0.75	0.86
24	A"	991	952	2.66	0.66	0.75	0.86
25	A"	978	940	1.45	1.81	0.75	0.86
26	A"	332	318	1.54	1.66	0.75	0.86
27	A"	253	243	0.04	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.909	1.006	0.000
C2	0.584	-0.050	0.000
C3	0.584	-0.898	1.267
C4	0.584	-0.898	-1.267
H5	1.425	0.649	0.000
H6	1.493	-1.512	1.292
H7	1.493	-1.512	-1.292
H8	0.557	-0.268	2.161
H9	0.557	-0.268	-2.161
H10	-0.290	-1.558	1.273
H11	-0.290	-1.558	-1.273

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8281	2.7310	2.7310	2.3605	3.7120	3.7120	2.9058	2.9058	2.9293	2.9293
C2	1.8281		1.5248	1.5248	1.0933	2.1530	2.1530	2.1722	2.1722	2.1590	2.1590
C3	2.7310	1.5248		2.5338	2.1695	1.0974	2.7843	1.0940	3.4854	1.0951	2.7663
C4	2.7310	1.5248	2.5338		2.1695	2.7843	1.0974	3.4854	1.0940	2.7663	1.0951
H5	2.3605	1.0933	2.1695	2.1695		2.5192	2.5192	2.5028	2.5028	3.0716	3.0716
H6	3.7120	2.1530	1.0974	2.7843	2.5192		2.5843	1.7825	3.7877	1.7834	3.1245
H7	3.7120	2.1530	2.7843	1.0974	2.5192	2.5843		3.7877	1.7825	3.1245	1.7834
H8	2.9058	2.1722	1.0940	3.4854	2.5028	1.7825	3.7877		4.3221	1.7805	3.7653
H9	2.9058	2.1722	3.4854	1.0940	2.5028	3.7877	1.7825	4.3221		3.7653	1.7805
H10	2.9293	2.1590	1.0951	2.7663	3.0716	1.7834	3.1245	1.7805	3.7653		2.5469
H11	2.9293	2.1590	2.7663	1.0951	3.0716	3.1245	1.7834	3.7653	1.7805	2.5469

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	108.744	Cl1	C2	C4	108.744
Cl1	C3	H5	56.193	C2	C3	H6	109.301
C2	C3	H8	111.019	C2	C3	H10	109.906
C2	C4	H7	109.301	C2	C4	H9	111.019
C2	C4	H11	109.906	C3	C2	C4	112.373
C3	C2	H5	110.836	C4	C2	H5	110.836
H6	C3	H8	108.863	H6	C3	H10	108.866
H7	C4	H9	108.863	H7	C4	H11	108.866
H8	C3	H10	108.848	H9	C4	H11	108.848

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

using model chemistry: PBE1PBE/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	-0.061
2	C	-0.398
3	C	-0.610
4	C	-0.610
5	H	0.274
6	H	0.225
7	H	0.225
8	H	0.240
9	H	0.240
10	H	0.237
11	H	0.237

	x	y	z	Total
	1.841	-1.523	0.000	2.389
CHELPG
AIM
ESP

	x	y	z
x	6.187	-1.201	0.000
y	-1.201	6.030	0.000
z	0.000	0.000	5.557

<r²>	120.113
(<r²>)^1/2	10.960

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

using model chemistry: PBE1PBE/3-21G

States and conformations

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