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	hartrees
Energy at 0K	-571.947572
Energy at 298.15K	-571.954889
HF Energy	-571.947572
Nuclear repulsion energy	162.130294

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'	3433	3137	0.18	31.57	0.73	0.84
2	A'	3415	3120	0.17	56.12	0.75	0.85
3	A'	3306	3021	1.82	39.34	0.39	0.56
4	A'	3252	2971	0.22	94.40	0.01	0.02
5	A'	1637	1495	5.10	7.31	0.75	0.86
6	A'	1626	1486	5.90	20.13	0.75	0.86
7	A'	1525	1394	1.95	5.28	0.40	0.57
8	A'	1343	1227	38.53	6.76	0.58	0.73
9	A'	1249	1141	20.18	2.49	0.75	0.86
10	A'	1132	1034	17.64	5.65	0.63	0.78
11	A'	945	864	5.28	7.64	0.72	0.84
12	A'	696	636	11.54	12.91	0.22	0.36
13	A'	419	383	1.05	1.21	0.28	0.43
14	A'	324	296	1.66	0.95	0.58	0.73
15	A'	235	215	0.09	0.03	0.61	0.75
16	A"	3432	3135	0.01	15.60	0.75	0.86
17	A"	3414	3119	0.21	9.42	0.75	0.86
18	A"	3251	2970	0.06	0.86	0.75	0.86
19	A"	1626	1486	0.74	17.23	0.75	0.86
20	A"	1620	1480	0.80	11.70	0.75	0.86
21	A"	1511	1380	3.99	8.22	0.75	0.86
22	A"	1424	1301	6.72	5.00	0.75	0.86
23	A"	1199	1095	7.31	6.16	0.75	0.86
24	A"	1009	922	0.04	2.30	0.75	0.86
25	A"	994	908	2.27	0.08	0.75	0.86
26	A"	305	279	2.46	2.03	0.75	0.86
27	A"	217	198	0.01	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.916	1.042	0.000
C2	0.586	-0.070	0.000
C3	0.586	-0.925	1.298
C4	0.586	-0.925	-1.298
H5	1.454	0.629	0.000
H6	1.503	-1.547	1.323
H7	1.503	-1.547	-1.323
H8	0.572	-0.275	2.192
H9	0.572	-0.275	-2.192
H10	-0.296	-1.592	1.323
H11	-0.296	-1.592	-1.323

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8687	2.7949	2.7949	2.4056	3.7818	3.7818	2.9586	2.9586	3.0123	3.0123
C2	1.8687		1.5545	1.5545	1.1144	2.1843	2.1843	2.2015	2.2015	2.2013	2.2013
C3	2.7949	1.5545		2.5954	2.2032	1.1077	2.8447	1.1055	3.5496	1.1056	2.8447
C4	2.7949	1.5545	2.5954		2.2032	2.8447	1.1077	3.5496	1.1055	2.8447	1.1056
H5	2.4056	1.1144	2.2032	2.2032		2.5466	2.5466	2.5299	2.5299	3.1218	3.1218
H6	3.7818	2.1843	1.1077	2.8447	2.5466		2.6451	1.7996	3.8514	1.7994	3.1999
H7	3.7818	2.1843	2.8447	1.1077	2.5466	2.6451		3.8514	1.7996	3.1999	1.7994
H8	2.9586	2.2015	1.1055	3.5496	2.5299	1.7996	3.8514		4.3836	1.7999	3.8526
H9	2.9586	2.2015	3.5496	1.1055	2.5299	3.8514	1.7996	4.3836		3.8526	1.7999
H10	3.0123	2.2013	1.1056	2.8447	3.1218	1.7994	3.1999	1.7999	3.8526		2.6469
H11	3.0123	2.2013	2.8447	1.1056	3.1218	3.1999	1.7994	3.8526	1.7999	2.6469

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.125	Cl1	C2	C4	109.125
Cl1	C3	H5	56.044	C2	C3	H6	109.113
C2	C3	H8	110.577	C2	C3	H10	110.559
C2	C4	H7	109.113	C2	C4	H9	110.577
C2	C4	H11	110.559	C3	C2	C4	113.194
C3	C2	H5	110.193	C4	C2	H5	110.193
H6	C3	H8	108.798	H6	C3	H10	108.774
H7	C4	H9	108.798	H7	C4	H11	108.774
H8	C3	H10	108.979	H9	C4	H11	108.979

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

using model chemistry: PBEPBE/STO-3G

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	-0.182
2	C	-0.016
3	C	-0.230
4	C	-0.230
5	H	0.105
6	H	0.089
7	H	0.089
8	H	0.095
9	H	0.095
10	H	0.093
11	H	0.093

	x	y	z	Total
	1.903	-1.628	0.000	2.505
CHELPG
AIM
ESP

	x	y	z
x	3.420	-0.920	0.000
y	-0.920	3.231	0.000
z	0.000	0.000	2.728

<r²>	123.062
(<r²>)^1/2	11.093

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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