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	hartrees
Energy at 0K	-578.770850
Energy at 298.15K	-578.778579
HF Energy	-578.770850
Nuclear repulsion energy	166.048534

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'	3160	3016	33.73	55.43	0.49	0.65
2	A'	3139	2996	42.59	100.94	0.73	0.84
3	A'	3113	2971	1.38	145.31	0.47	0.64
4	A'	3063	2923	23.46	256.90	0.02	0.03
5	A'	1527	1458	10.49	1.44	0.75	0.86
6	A'	1512	1443	9.60	15.04	0.75	0.85
7	A'	1437	1371	8.56	1.42	0.65	0.79
8	A'	1314	1255	37.01	8.10	0.74	0.85
9	A'	1198	1144	17.94	1.02	0.72	0.84
10	A'	1096	1046	20.36	4.78	0.48	0.65
11	A'	912	870	10.89	6.79	0.66	0.79
12	A'	633	605	33.18	15.63	0.27	0.43
13	A'	424	405	2.21	1.11	0.24	0.39
14	A'	341	325	1.77	1.40	0.72	0.84
15	A'	276	264	0.14	0.04	0.64	0.78
16	A"	3154	3011	15.08	44.72	0.75	0.86
17	A"	3131	2988	2.69	16.25	0.75	0.86
18	A"	3058	2918	14.06	3.40	0.75	0.86
19	A"	1504	1436	0.58	17.75	0.75	0.86
20	A"	1498	1430	2.58	3.79	0.75	0.86
21	A"	1424	1359	16.30	1.72	0.75	0.86
22	A"	1370	1308	0.83	2.67	0.75	0.86
23	A"	1168	1115	2.71	3.40	0.75	0.86
24	A"	963	919	0.02	1.75	0.75	0.86
25	A"	950	907	2.00	0.10	0.75	0.86
26	A"	324	309	1.48	1.25	0.75	0.86
27	A"	247	236	0.09	0.19	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.888	1.018	0.000
C2	0.569	-0.071	0.000
C3	0.569	-0.900	1.266
C4	0.569	-0.900	-1.266
H5	1.413	0.618	0.000
H6	1.468	-1.522	1.298
H7	1.468	-1.522	-1.298
H8	0.560	-0.269	2.155
H9	0.560	-0.269	-2.155
H10	-0.303	-1.557	1.302
H11	-0.303	-1.557	-1.302

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8188	2.7206	2.7206	2.3358	3.6993	3.6993	2.8974	2.8974	2.9436	2.9436
C2	1.8188		1.5129	1.5129	1.0904	2.1442	2.1442	2.1639	2.1639	2.1587	2.1587
C3	2.7206	1.5129		2.5316	2.1496	1.0938	2.7869	1.0901	3.4783	1.0916	2.7898
C4	2.7206	1.5129	2.5316		2.1496	2.7869	1.0938	3.4783	1.0901	2.7898	1.0916
H5	2.3358	1.0904	2.1496	2.1496		2.5038	2.5038	2.4818	2.4818	3.0609	3.0609
H6	3.6993	2.1442	1.0938	2.7869	2.5038		2.5955	1.7689	3.7835	1.7705	3.1453
H7	3.6993	2.1442	2.7869	1.0938	2.5038	2.5955		3.7835	1.7689	3.1453	1.7705
H8	2.8974	2.1639	1.0901	3.4783	2.4818	1.7689	3.7835		4.3096	1.7687	3.7881
H9	2.8974	2.1639	3.4783	1.0901	2.4818	3.7835	1.7689	4.3096		3.7881	1.7687
H10	2.9436	2.1587	1.0916	2.7898	3.0609	1.7705	3.1453	1.7687	3.7881		2.6038
H11	2.9436	2.1587	2.7898	1.0916	3.0609	3.1453	1.7705	3.7881	1.7687	2.6038

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.144	Cl1	C2	C4	109.144
Cl1	C3	H5	55.845	C2	C3	H6	109.639
C2	C3	H8	111.429	C2	C3	H10	110.927
C2	C4	H7	109.639	C2	C4	H9	111.429
C2	C4	H11	110.927	C3	C2	C4	113.576
C3	C2	H5	110.269	C4	C2	H5	110.269
H6	C3	H8	108.192	H6	C3	H10	108.225
H7	C4	H9	108.192	H7	C4	H11	108.225
H8	C3	H10	108.330	H9	C4	H11	108.330

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

using model chemistry: mPW1PW91/6-311G*

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	-0.100
2	C	-0.356
3	C	-0.625
4	C	-0.625
5	H	0.270
6	H	0.228
7	H	0.228
8	H	0.250
9	H	0.250
10	H	0.240
11	H	0.240

	x	y	z	Total
	1.831	-1.550	0.000	2.399
CHELPG
AIM
ESP

	x	y	z
x	6.841	-1.372	0.000
y	-1.372	6.839	0.000
z	0.000	0.000	6.395

<r²>	119.802
(<r²>)^1/2	10.945

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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