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	hartrees
Energy at 0K	-578.648991
Energy at 298.15K	-578.656681
HF Energy	-578.648991
Nuclear repulsion energy	165.486803

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	3028	25.22
2	A'	3143	3007	35.19
3	A'	3112	2978	3.36
4	A'	3065	2932	20.04
5	A'	1531	1465	8.47
6	A'	1517	1451	7.79
7	A'	1442	1380	6.69
8	A'	1310	1253	38.14
9	A'	1198	1146	16.77
10	A'	1095	1048	18.50
11	A'	907	868	10.63
12	A'	631	604	31.70
13	A'	422	404	2.37
14	A'	338	324	1.93
15	A'	274	262	0.18
16	A"	3161	3024	12.01
17	A"	3137	3001	2.76
18	A"	3060	2928	12.44
19	A"	1509	1444	0.68
20	A"	1504	1439	1.98
21	A"	1428	1366	12.69
22	A"	1374	1314	1.43
23	A"	1164	1114	3.22
24	A"	961	920	0.07
25	A"	949	908	1.95
26	A"	323	309	1.93
27	A"	244	233	0.06

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.889	1.024	0.000
C2	0.569	-0.072	0.000
C3	0.569	-0.906	1.270
C4	0.569	-0.906	-1.270
H5	1.420	0.615	0.000
H6	1.470	-1.530	1.296
H7	1.470	-1.530	-1.296
H8	0.562	-0.273	2.162
H9	0.562	-0.273	-2.162
H10	-0.307	-1.563	1.304
H11	-0.307	-1.563	-1.304

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8238	2.7315	2.7315	2.3449	3.7109	3.7109	2.9084	2.9084	2.9550	2.9550
C2	1.8238		1.5189	1.5189	1.0939	2.1491	2.1491	2.1708	2.1708	2.1652	2.1652
C3	2.7315	1.5189		2.5396	2.1560	1.0972	2.7903	1.0936	3.4892	1.0949	2.7968
C4	2.7315	1.5189	2.5396		2.1560	2.7903	1.0972	3.4892	1.0936	2.7968	1.0949
H5	2.3449	1.0939	2.1560	2.1560		2.5065	2.5065	2.4891	2.4891	3.0695	3.0695
H6	3.7109	2.1491	1.0972	2.7903	2.5065		2.5918	1.7765	3.7896	1.7771	3.1492
H7	3.7109	2.1491	2.7903	1.0972	2.5065	2.5918		3.7896	1.7765	3.1492	1.7771
H8	2.9084	2.1708	1.0936	3.4892	2.4891	1.7765	3.7896		4.3231	1.7759	3.7985
H9	2.9084	2.1708	3.4892	1.0936	2.4891	3.7896	1.7765	4.3231		3.7985	1.7759
H10	2.9550	2.1652	1.0949	2.7968	3.0695	1.7771	3.1492	1.7759	3.7985		2.6081
H11	2.9550	2.1652	2.7968	1.0949	3.0695	3.1492	1.7771	3.7985	1.7759	2.6081

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.266	Cl1	C2	C4	109.266
Cl1	C3	H5	55.855	C2	C3	H6	109.415
C2	C3	H8	111.351	C2	C3	H10	110.816
C2	C4	H7	109.415	C2	C4	H9	111.351
C2	C4	H11	110.816	C3	C2	C4	113.439
C3	C2	H5	110.149	C4	C2	H5	110.149
H6	C3	H8	108.372	H6	C3	H10	108.326
H7	C4	H9	108.372	H7	C4	H11	108.326
H8	C3	H10	108.477	H9	C4	H11	108.477

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

using model chemistry: B3PW91/6-31G*

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	-0.093
2	C	-0.247
3	C	-0.495
4	C	-0.495
5	H	0.214
6	H	0.176
7	H	0.176
8	H	0.193
9	H	0.193
10	H	0.189
11	H	0.189

	x	y	z	Total
	1.789	-1.515	0.000	2.344
CHELPG
AIM
ESP

	x	y	z
x	6.442	-1.205	0.000
y	-1.205	6.436	0.000
z	0.000	0.000	5.947

<r²>	120.077
(<r²>)^1/2	10.958

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

using model chemistry: B3PW91/6-31G*

States and conformations

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