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	hartrees
Energy at 0K	-132.353399
Energy at 298.15K	-132.361241
HF Energy	-132.353399
Nuclear repulsion energy	111.671953

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'	3354	3018	56.20	62.18	0.04	0.08
2	A'	3319	2987	22.00	94.02	0.72	0.84
3	A'	3295	2965	45.73	132.87	0.63	0.77
4	A'	3210	2889	45.25	300.01	0.02	0.05
5	A'	1654	1489	14.83	3.29	0.69	0.82
6	A'	1640	1475	10.32	20.14	0.75	0.86
7	A'	1584	1425	6.95	0.95	0.63	0.77
8	A'	1408	1267	53.99	7.41	0.68	0.81
9	A'	1315	1183	28.10	2.90	0.52	0.68
10	A'	1191	1072	18.54	8.08	0.61	0.76
11	A'	955	860	13.15	14.93	0.49	0.65
12	A'	590	531	59.64	25.00	0.31	0.48
13	A'	445	400	6.75	4.95	0.28	0.44
14	A'	352	317	5.34	3.52	0.52	0.69
15	A'	280	252	0.19	0.10	0.64	0.78
16	A"	3320	2988	24.06	38.41	0.75	0.86
17	A"	3290	2961	11.57	15.12	0.75	0.86
18	A"	3204	2883	22.01	2.94	0.75	0.86
19	A"	1638	1474	2.28	21.73	0.75	0.86
20	A"	1628	1465	3.65	6.19	0.75	0.86
21	A"	1569	1412	12.99	0.70	0.75	0.86
22	A"	1502	1351	1.75	3.63	0.75	0.86
23	A"	1260	1134	3.87	9.45	0.75	0.86
24	A"	1056	950	0.13	4.61	0.75	0.86
25	A"	1052	947	2.01	0.63	0.75	0.86
26	A"	334	301	2.92	2.95	0.75	0.86
27	A"	247	223	0.09	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.951	1.014	0.000
C2	0.613	-0.075	0.000
C3	0.613	-0.899	1.281
C4	0.613	-0.899	-1.281
H5	1.404	0.654	0.000
H6	1.519	-1.496	1.322
H7	1.519	-1.496	-1.322
H8	0.581	-0.264	2.155
H9	0.581	-0.264	-2.155
H10	-0.238	-1.566	1.310
H11	-0.238	-1.566	-1.310

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.9059	2.7834	2.7834	2.3822	3.7617	3.7617	2.9374	2.9374	2.9805	2.9805
C2	1.9059		1.5231	1.5231	1.0760	2.1419	2.1419	2.1640	2.1640	2.1600	2.1600
C3	2.7834	1.5231		2.5620	2.1633	1.0860	2.8199	1.0812	3.4948	1.0822	2.8080
C4	2.7834	1.5231	2.5620		2.1633	2.8199	1.0860	3.4948	1.0812	2.8080	1.0822
H5	2.3822	1.0760	2.1633	2.1633		2.5269	2.5269	2.4832	2.4832	3.0572	3.0572
H6	3.7617	2.1419	1.0860	2.8199	2.5269		2.6435	1.7585	3.8064	1.7592	3.1658
H7	3.7617	2.1419	2.8199	1.0860	2.5269	2.6435		3.8064	1.7585	3.1658	1.7592
H8	2.9374	2.1640	1.0812	3.4948	2.4832	1.7585	3.8064		4.3109	1.7557	3.7920
H9	2.9374	2.1640	3.4948	1.0812	2.4832	3.8064	1.7585	4.3109		3.7920	1.7557
H10	2.9805	2.1600	1.0822	2.8080	3.0572	1.7592	3.1658	1.7557	3.7920		2.6205
H11	2.9805	2.1600	2.8080	1.0822	3.0572	3.1658	1.7592	3.7920	1.7557	2.6205

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	108.010	Cl1	C2	C4	108.010
Cl1	C3	H5	55.894	C2	C3	H6	109.207
C2	C3	H8	111.253	C2	C3	H10	110.872
C2	C4	H7	109.207	C2	C4	H9	111.253
C2	C4	H11	110.872	C3	C2	C4	114.496
C3	C2	H5	111.519	C4	C2	H5	111.519
H6	C3	H8	108.478	H6	C3	H10	108.460
H7	C4	H9	108.478	H7	C4	H11	108.460
H8	C3	H10	108.496	H9	C4	H11	108.496

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

using model chemistry: HF/LANL2DZ

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	-0.190
2	C	-0.176
3	C	-0.496
4	C	-0.496
5	H	0.224
6	H	0.169
7	H	0.169
8	H	0.206
9	H	0.206
10	H	0.193
11	H	0.193

	x	y	z	Total
	2.610	-2.071	0.000	3.332
CHELPG
AIM
ESP

	x	y	z
x	6.234	-1.501	0.000
y	-1.501	5.671	0.000
z	0.000	0.000	4.990

<r²>	103.791
(<r²>)^1/2	10.188

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

using model chemistry: HF/LANL2DZ

States and conformations

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