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	hartrees
Energy at 0K	-578.496739
Energy at 298.15K	-578.504446
HF Energy	-578.496739
Nuclear repulsion energy	166.676881

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'	3144	3144	18.15	58.97	0.50	0.67
2	A'	3125	3125	31.60	94.51	0.73	0.84
3	A'	3088	3088	1.45	116.72	0.37	0.54
4	A'	3048	3048	18.98	318.58	0.01	0.02
5	A'	1500	1500	8.08	0.84	0.75	0.86
6	A'	1485	1485	11.35	6.63	0.75	0.85
7	A'	1412	1412	7.75	0.48	0.57	0.73
8	A'	1285	1285	28.78	4.49	0.59	0.74
9	A'	1184	1184	16.94	1.48	0.63	0.78
10	A'	1079	1079	16.07	3.87	0.21	0.35
11	A'	910	910	9.77	6.41	0.46	0.63
12	A'	643	643	25.77	14.14	0.17	0.29
13	A'	420	420	1.83	1.54	0.08	0.15
14	A'	337	337	1.57	1.24	0.48	0.65
15	A'	269	269	0.15	0.05	0.54	0.70
16	A"	3141	3141	11.25	37.43	0.75	0.86
17	A"	3118	3118	1.00	13.13	0.75	0.86
18	A"	3044	3044	10.97	4.61	0.75	0.86
19	A"	1478	1478	0.36	6.59	0.75	0.86
20	A"	1472	1472	2.61	2.94	0.75	0.86
21	A"	1399	1399	15.10	0.07	0.75	0.86
22	A"	1355	1355	0.46	1.77	0.75	0.86
23	A"	1159	1159	2.61	2.31	0.75	0.86
24	A"	952	952	0.04	0.66	0.75	0.86
25	A"	935	935	1.39	0.20	0.75	0.86
26	A"	324	324	1.44	1.07	0.75	0.86
27	A"	241	241	0.03	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.880	1.015	0.000
C2	0.563	-0.067	0.000
C3	0.563	-0.898	1.262
C4	0.563	-0.898	-1.262
H5	1.411	0.618	0.000
H6	1.460	-1.522	1.289
H7	1.460	-1.522	-1.289
H8	0.554	-0.269	2.151
H9	0.554	-0.269	-2.151
H10	-0.311	-1.552	1.293
H11	-0.311	-1.552	-1.293

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8032	2.7083	2.7083	2.3247	3.6841	3.6841	2.8861	2.8861	2.9294	2.9294
C2	1.8032		1.5114	1.5114	1.0907	2.1410	2.1410	2.1608	2.1608	2.1536	2.1536
C3	2.7083	1.5114		2.5247	2.1480	1.0932	2.7757	1.0896	3.4714	1.0914	2.7780
C4	2.7083	1.5114	2.5247		2.1480	2.7757	1.0932	3.4714	1.0896	2.7780	1.0914
H5	2.3247	1.0907	2.1480	2.1480		2.4992	2.4992	2.4800	2.4800	3.0570	3.0570
H6	3.6841	2.1410	1.0932	2.7757	2.4992		2.5783	1.7711	3.7723	1.7714	3.1309
H7	3.6841	2.1410	2.7757	1.0932	2.4992	2.5783		3.7723	1.7711	3.1309	1.7714
H8	2.8861	2.1608	1.0896	3.4714	2.4800	1.7711	3.7723		4.3028	1.7696	3.7755
H9	2.8861	2.1608	3.4714	1.0896	2.4800	3.7723	1.7711	4.3028		3.7755	1.7696
H10	2.9294	2.1536	1.0914	2.7780	3.0570	1.7714	3.1309	1.7696	3.7755		2.5850
H11	2.9294	2.1536	2.7780	1.0914	3.0570	3.1309	1.7714	3.7755	1.7696	2.5850

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.269	Cl1	C2	C4	109.269
Cl1	C3	H5	55.773	C2	C3	H6	109.525
C2	C3	H8	111.320	C2	C3	H10	110.629
C2	C4	H7	109.525	C2	C4	H9	111.320
C2	C4	H11	110.629	C3	C2	C4	113.272
C3	C2	H5	110.227	C4	C2	H5	110.227
H6	C3	H8	108.465	H6	C3	H10	108.364
H7	C4	H9	108.465	H7	C4	H11	108.364
H8	C3	H10	108.461	H9	C4	H11	108.461

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

using model chemistry: PBE1PBE/6-311+G(3df,2p)

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	-0.278
2	C	-0.259
3	C	-0.210
4	C	-0.210
5	H	0.140
6	H	0.133
7	H	0.133
8	H	0.131
9	H	0.131
10	H	0.144
11	H	0.144

	x	y	z	Total
	1.707	-1.433	0.000	2.229
CHELPG
AIM
ESP

	x	y	z
x	7.804	-1.077	0.000
y	-1.077	8.052	0.000
z	0.000	0.000	7.866

<r²>	118.895
(<r²>)^1/2	10.904

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

using model chemistry: PBE1PBE/6-311+G(3df,2p)

States and conformations

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