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	hartrees
Energy at 0K	-578.484180
Energy at 298.15K	-578.491905
HF Energy	-578.484180
Nuclear repulsion energy	166.091329

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'	3154	3025	23.33	60.76	0.51	0.68
2	A'	3134	3006	35.20	103.60	0.72	0.84
3	A'	3104	2978	1.86	139.46	0.46	0.63
4	A'	3054	2930	18.48	276.36	0.01	0.03
5	A'	1501	1440	8.54	2.02	0.75	0.85
6	A'	1488	1427	9.84	13.09	0.74	0.85
7	A'	1416	1359	8.56	1.29	0.72	0.84
8	A'	1296	1243	35.24	7.61	0.74	0.85
9	A'	1186	1138	18.43	1.16	0.71	0.83
10	A'	1084	1040	19.86	4.82	0.47	0.64
11	A'	911	874	10.59	6.72	0.63	0.77
12	A'	635	609	32.00	15.09	0.27	0.43
13	A'	422	405	2.14	1.05	0.25	0.39
14	A'	339	325	1.80	1.36	0.72	0.84
15	A'	274	263	0.13	0.04	0.64	0.78
16	A"	3149	3021	11.98	45.45	0.75	0.86
17	A"	3126	2999	1.49	15.43	0.75	0.86
18	A"	3050	2926	10.77	3.09	0.75	0.86
19	A"	1480	1420	0.60	15.28	0.75	0.86
20	A"	1474	1414	1.89	4.70	0.75	0.86
21	A"	1405	1348	16.82	1.34	0.75	0.86
22	A"	1355	1300	0.60	2.49	0.75	0.86
23	A"	1164	1116	2.62	3.26	0.75	0.86
24	A"	954	916	0.01	1.46	0.75	0.86
25	A"	940	901	2.00	0.13	0.75	0.86
26	A"	324	311	1.56	1.26	0.75	0.86
27	A"	246	236	0.08	0.17	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.887	1.017	0.000
C2	0.568	-0.071	0.000
C3	0.568	-0.900	1.265
C4	0.568	-0.900	-1.265
H5	1.413	0.621	0.000
H6	1.469	-1.522	1.294
H7	1.469	-1.522	-1.294
H8	0.558	-0.268	2.155
H9	0.558	-0.268	-2.155
H10	-0.305	-1.556	1.297
H11	-0.305	-1.556	-1.297

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8169	2.7194	2.7194	2.3340	3.6977	3.6977	2.8958	2.8958	2.9406	2.9406
C2	1.8169		1.5130	1.5130	1.0918	2.1428	2.1428	2.1641	2.1641	2.1573	2.1573
C3	2.7194	1.5130		2.5310	2.1512	1.0951	2.7834	1.0914	3.4785	1.0931	2.7862
C4	2.7194	1.5130	2.5310		2.1512	2.7834	1.0951	3.4785	1.0914	2.7862	1.0931
H5	2.3340	1.0918	2.1512	2.1512		2.5037	2.5037	2.4827	2.4827	3.0621	3.0621
H6	3.6977	2.1428	1.0951	2.7834	2.5037		2.5872	1.7732	3.7810	1.7744	3.1404
H7	3.6977	2.1428	2.7834	1.0951	2.5037	2.5872		3.7810	1.7732	3.1404	1.7744
H8	2.8958	2.1641	1.0914	3.4785	2.4827	1.7732	3.7810		4.3102	1.7728	3.7852
H9	2.8958	2.1641	3.4785	1.0914	2.4827	3.7810	1.7732	4.3102		3.7852	1.7728
H10	2.9406	2.1573	1.0931	2.7862	3.0621	1.7744	3.1404	1.7728	3.7852		2.5950
H11	2.9406	2.1573	2.7862	1.0931	3.0621	3.1404	1.7744	3.7852	1.7728	2.5950

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.165	Cl1	C2	C4	109.165
Cl1	C3	H5	55.806	C2	C3	H6	109.449
C2	C3	H8	111.358	C2	C3	H10	110.712
C2	C4	H7	109.449	C2	C4	H9	111.358
C2	C4	H11	110.712	C3	C2	C4	113.524
C3	C2	H5	110.308	C4	C2	H5	110.308
H6	C3	H8	108.385	H6	C3	H10	108.369
H7	C4	H9	108.385	H7	C4	H11	108.369
H8	C3	H10	108.487	H9	C4	H11	108.487

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

using model chemistry: PBE1PBE/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	-0.108
2	C	-0.340
3	C	-0.294
4	C	-0.294
5	H	0.193
6	H	0.129
7	H	0.129
8	H	0.150
9	H	0.150
10	H	0.143
11	H	0.143

	x	y	z	Total
	1.820	-1.547	0.000	2.389
CHELPG
AIM
ESP

	x	y	z
x	6.935	-1.366	0.000
y	-1.366	6.951	0.000
z	0.000	0.000	6.553

<r²>	119.710
(<r²>)^1/2	10.941

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

using model chemistry: PBE1PBE/6-311G**

States and conformations

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