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	hartrees
Energy at 0K	-578.452746
Energy at 298.15K	-578.460469
HF Energy	-578.452746
Nuclear repulsion energy	165.932861

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'	3178	3022	22.28	61.61	0.57	0.73
2	A'	3157	3002	34.12	100.63	0.74	0.85
3	A'	3123	2970	3.76	124.82	0.44	0.61
4	A'	3076	2925	18.58	226.26	0.02	0.03
5	A'	1533	1458	8.58	2.73	0.71	0.83
6	A'	1519	1445	8.05	25.11	0.75	0.85
7	A'	1444	1374	7.59	3.36	0.59	0.74
8	A'	1314	1249	38.01	8.34	0.74	0.85
9	A'	1203	1144	16.55	1.10	0.70	0.82
10	A'	1098	1045	18.13	5.47	0.52	0.68
11	A'	918	873	10.21	7.84	0.66	0.80
12	A'	640	609	31.19	15.66	0.27	0.43
13	A'	425	404	2.18	1.25	0.19	0.33
14	A'	341	324	1.78	1.01	0.59	0.74
15	A'	278	264	0.18	0.04	0.70	0.82
16	A"	3174	3019	11.63	42.38	0.75	0.86
17	A"	3150	2996	2.01	13.16	0.75	0.86
18	A"	3072	2921	11.66	2.08	0.75	0.86
19	A"	1511	1437	0.70	23.78	0.75	0.86
20	A"	1506	1432	2.10	8.62	0.75	0.86
21	A"	1432	1362	13.99	5.26	0.75	0.86
22	A"	1376	1308	1.01	3.11	0.75	0.86
23	A"	1173	1115	2.82	4.43	0.75	0.86
24	A"	966	918	0.00	2.65	0.75	0.86
25	A"	951	904	2.04	0.11	0.75	0.86
26	A"	326	310	1.91	1.40	0.75	0.86
27	A"	249	237	0.06	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.886	1.020	0.000
C2	0.567	-0.069	0.000
C3	0.567	-0.902	1.266
C4	0.567	-0.902	-1.266
H5	1.419	0.617	0.000
H6	1.468	-1.527	1.292
H7	1.468	-1.527	-1.292
H8	0.559	-0.271	2.159
H9	0.559	-0.271	-2.159
H10	-0.308	-1.559	1.297
H11	-0.308	-1.559	-1.297

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8158	2.7222	2.7222	2.3404	3.7010	3.7010	2.9008	2.9008	2.9441	2.9441
C2	1.8158		1.5158	1.5158	1.0937	2.1463	2.1463	2.1681	2.1681	2.1609	2.1609
C3	2.7222	1.5158		2.5320	2.1533	1.0966	2.7827	1.0932	3.4823	1.0946	2.7870
C4	2.7222	1.5158	2.5320		2.1533	2.7827	1.0966	3.4823	1.0932	2.7870	1.0946
H5	2.3404	1.0937	2.1533	2.1533		2.5030	2.5030	2.4877	2.4877	3.0660	3.0660
H6	3.7010	2.1463	1.0966	2.7827	2.5030		2.5834	1.7762	3.7826	1.7767	3.1399
H7	3.7010	2.1463	2.7827	1.0966	2.5030	2.5834		3.7826	1.7762	3.1399	1.7767
H8	2.9008	2.1681	1.0932	3.4823	2.4877	1.7762	3.7826		4.3172	1.7752	3.7884
H9	2.9008	2.1681	3.4823	1.0932	2.4877	3.7826	1.7762	4.3172		3.7884	1.7752
H10	2.9441	2.1609	1.0946	2.7870	3.0660	1.7767	3.1399	1.7752	3.7884		2.5944
H11	2.9441	2.1609	2.7870	1.0946	3.0660	3.1399	1.7767	3.7884	1.7752	2.5944

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.256	Cl1	C2	C4	109.256
Cl1	C3	H5	55.920	C2	C3	H6	109.435
C2	C3	H8	111.377	C2	C3	H10	110.710
C2	C4	H7	109.435	C2	C4	H9	111.377
C2	C4	H11	110.710	C3	C2	C4	113.271
C3	C2	H5	110.159	C4	C2	H5	110.159
H6	C3	H8	108.413	H6	C3	H10	108.356
H7	C4	H9	108.413	H7	C4	H11	108.356
H8	C3	H10	108.470	H9	C4	H11	108.470

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

using model chemistry: HSEh1PBE/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	-0.087
2	C	-0.255
3	C	-0.500
4	C	-0.500
5	H	0.216
6	H	0.178
7	H	0.178
8	H	0.195
9	H	0.195
10	H	0.190
11	H	0.190

	x	y	z	Total
	1.772	-1.491	0.000	2.316
CHELPG
AIM
ESP

	x	y	z
x	6.414	-1.184	0.000
y	-1.184	6.398	0.000
z	0.000	0.000	5.923

<r²>	119.536
(<r²>)^1/2	10.933

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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