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	hartrees
Energy at 0K	-578.502357
Energy at 298.15K	-578.510087
HF Energy	-578.502357
Nuclear repulsion energy	166.076551

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	3027	31.88	58.34	0.49	0.66
2	A'	3133	3007	42.89	103.13	0.72	0.84
3	A'	3106	2981	1.53	146.84	0.47	0.64
4	A'	3056	2933	23.04	262.19	0.02	0.03
5	A'	1521	1460	10.71	1.48	0.75	0.86
6	A'	1506	1445	9.83	15.02	0.75	0.85
7	A'	1431	1374	9.25	1.50	0.66	0.79
8	A'	1310	1257	36.50	8.21	0.74	0.85
9	A'	1195	1147	17.72	1.06	0.73	0.84
10	A'	1093	1048	20.35	4.91	0.48	0.65
11	A'	913	876	10.71	6.66	0.66	0.79
12	A'	633	608	33.09	15.44	0.28	0.43
13	A'	425	407	2.20	1.09	0.24	0.38
14	A'	341	328	1.78	1.41	0.72	0.84
15	A'	278	266	0.14	0.04	0.64	0.78
16	A"	3149	3022	15.08	45.95	0.75	0.86
17	A"	3125	2999	2.26	16.21	0.75	0.86
18	A"	3052	2928	13.52	3.47	0.75	0.86
19	A"	1498	1437	0.58	17.91	0.75	0.86
20	A"	1492	1432	2.59	3.77	0.75	0.86
21	A"	1419	1362	17.53	1.77	0.75	0.86
22	A"	1366	1311	0.68	2.62	0.75	0.86
23	A"	1168	1121	2.60	3.39	0.75	0.86
24	A"	961	922	0.01	1.68	0.75	0.86
25	A"	947	909	2.05	0.10	0.75	0.86
26	A"	324	311	1.48	1.25	0.75	0.86
27	A"	247	237	0.09	0.20	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.889	1.017	0.000
C2	0.569	-0.070	0.000
C3	0.569	-0.899	1.265
C4	0.569	-0.899	-1.265
H5	1.414	0.621	0.000
H6	1.469	-1.522	1.297
H7	1.469	-1.522	-1.297
H8	0.559	-0.269	2.156
H9	0.559	-0.269	-2.156
H10	-0.303	-1.557	1.299
H11	-0.303	-1.557	-1.299

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8181	2.7193	2.7193	2.3365	3.6993	3.6993	2.8974	2.8974	2.9416	2.9416
C2	1.8181		1.5123	1.5123	1.0917	2.1447	2.1447	2.1647	2.1647	2.1585	2.1585
C3	2.7193	1.5123		2.5295	2.1505	1.0950	2.7854	1.0912	3.4779	1.0928	2.7872
C4	2.7193	1.5123	2.5295		2.1505	2.7854	1.0950	3.4779	1.0912	2.7872	1.0928
H5	2.3365	1.0917	2.1505	2.1505		2.5055	2.5055	2.4838	2.4838	3.0627	3.0627
H6	3.6993	2.1447	1.0950	2.7854	2.5055		2.5933	1.7710	3.7837	1.7723	3.1434
H7	3.6993	2.1447	2.7854	1.0950	2.5055	2.5933		3.7837	1.7710	3.1434	1.7723
H8	2.8974	2.1647	1.0912	3.4779	2.4838	1.7710	3.7837		4.3111	1.7705	3.7867
H9	2.8974	2.1647	3.4779	1.0912	2.4838	3.7837	1.7710	4.3111		3.7867	1.7705
H10	2.9416	2.1585	1.0928	2.7872	3.0627	1.7723	3.1434	1.7705	3.7867		2.5990
H11	2.9416	2.1585	2.7872	1.0928	3.0627	3.1434	1.7723	3.7867	1.7705	2.5990

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.129	Cl1	C2	C4	109.129
Cl1	C3	H5	55.883	C2	C3	H6	109.655
C2	C3	H8	111.474	C2	C3	H10	110.880
C2	C4	H7	109.655	C2	C4	H9	111.474
C2	C4	H11	110.880	C3	C2	C4	113.510
C3	C2	H5	110.304	C4	C2	H5	110.304
H6	C3	H8	108.205	H6	C3	H10	108.210
H7	C4	H9	108.205	H7	C4	H11	108.210
H8	C3	H10	108.318	H9	C4	H11	108.318

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

using model chemistry: HSEh1PBE/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	-0.098
2	C	-0.356
3	C	-0.630
4	C	-0.630
5	H	0.271
6	H	0.229
7	H	0.229
8	H	0.251
9	H	0.251
10	H	0.241
11	H	0.241

	x	y	z	Total
	1.830	-1.543	0.000	2.394
CHELPG
AIM
ESP

	x	y	z
x	6.879	-1.373	0.000
y	-1.373	6.875	0.000
z	0.000	0.000	6.434

<r²>	119.807
(<r²>)^1/2	10.946

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

using model chemistry: HSEh1PBE/6-311G*

States and conformations

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