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	hartrees
Energy at 0K	-578.698866
Energy at 298.15K	-578.706562
HF Energy	-578.698866
Nuclear repulsion energy	165.675052

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	3024	34.23
2	A'	3120	3004	42.07
3	A'	3096	2980	1.18
4	A'	3045	2932	23.97
5	A'	1519	1462	10.44
6	A'	1504	1448	9.75
7	A'	1429	1376	8.22
8	A'	1307	1258	36.80
9	A'	1190	1146	17.98
10	A'	1089	1049	20.90
11	A'	903	869	11.09
12	A'	624	601	33.58
13	A'	422	406	2.37
14	A'	338	326	1.92
15	A'	273	263	0.14
16	A"	3136	3019	15.05
17	A"	3112	2996	2.91
18	A"	3040	2927	14.10
19	A"	1496	1440	0.63
20	A"	1490	1435	2.42
21	A"	1415	1362	16.10
22	A"	1364	1313	1.08
23	A"	1159	1116	2.97
24	A"	957	921	0.10
25	A"	945	910	1.95
26	A"	321	310	1.49
27	A"	242	233	0.08

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.891	1.021	0.000
C2	0.571	-0.073	0.000
C3	0.571	-0.902	1.268
C4	0.571	-0.902	-1.268
H5	1.415	0.620	0.000
H6	1.471	-1.525	1.300
H7	1.471	-1.525	-1.300
H8	0.562	-0.270	2.158
H9	0.562	-0.270	-2.158
H10	-0.302	-1.560	1.305
H11	-0.302	-1.560	-1.305

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8253	2.7277	2.7277	2.3405	3.7080	3.7080	2.9043	2.9043	2.9512	2.9512
C2	1.8253		1.5151	1.5151	1.0918	2.1472	2.1472	2.1671	2.1671	2.1624	2.1624
C3	2.7277	1.5151		2.5363	2.1531	1.0953	2.7920	1.0916	3.4841	1.0930	2.7959
C4	2.7277	1.5151	2.5363		2.1531	2.7920	1.0953	3.4841	1.0916	2.7959	1.0930
H5	2.3405	1.0918	2.1531	2.1531		2.5088	2.5088	2.4851	2.4851	3.0658	3.0658
H6	3.7080	2.1472	1.0953	2.7920	2.5088		2.6005	1.7712	3.7896	1.7725	3.1514
H7	3.7080	2.1472	2.7920	1.0953	2.5088	2.6005		3.7896	1.7712	3.1514	1.7725
H8	2.9043	2.1671	1.0916	3.4841	2.4851	1.7712	3.7896		4.3162	1.7711	3.7955
H9	2.9043	2.1671	3.4841	1.0916	2.4851	3.7896	1.7712	4.3162		3.7955	1.7711
H10	2.9512	2.1624	1.0930	2.7959	3.0658	1.7725	3.1514	1.7711	3.7955		2.6109
H11	2.9512	2.1624	2.7959	1.0930	3.0658	3.1514	1.7725	3.7955	1.7711	2.6109

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.133	Cl1	C2	C4	109.133
Cl1	C3	H5	55.824	C2	C3	H6	109.631
C2	C3	H8	111.444	C2	C3	H10	110.973
C2	C4	H7	109.631	C2	C4	H9	111.444
C2	C4	H11	110.973	C3	C2	C4	113.647
C3	C2	H5	110.303	C4	C2	H5	110.303
H6	C3	H8	108.174	H6	C3	H10	108.185
H7	C4	H9	108.174	H7	C4	H11	108.185
H8	C3	H10	108.332	H9	C4	H11	108.332

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

using model chemistry: B3PW91/6-311G*

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	-0.101
2	C	-0.352
3	C	-0.621
4	C	-0.621
5	H	0.268
6	H	0.226
7	H	0.226
8	H	0.248
9	H	0.248
10	H	0.239
11	H	0.239

	x	y	z	Total
	1.839	-1.563	0.000	2.414
CHELPG
AIM
ESP

	x	y	z
x	6.893	-1.397	0.000
y	-1.397	6.898	0.000
z	0.000	0.000	6.444

<r²>	120.282
(<r²>)^1/2	10.967

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

using model chemistry: B3PW91/6-311G*

States and conformations

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