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	hartrees
Energy at 0K	-578.462342
Energy at 298.15K	-578.470043
HF Energy	-578.462342
Nuclear repulsion energy	165.789954

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'	3165	3044	19.15	60.37	0.50	0.67
2	A'	3143	3022	33.40	93.25	0.72	0.83
3	A'	3111	2991	1.51	125.49	0.37	0.54
4	A'	3056	2939	20.16	344.77	0.01	0.02
5	A'	1479	1422	7.42	0.66	0.74	0.85
6	A'	1463	1406	9.63	6.56	0.74	0.85
7	A'	1395	1341	8.64	0.90	0.52	0.68
8	A'	1270	1221	30.08	5.42	0.57	0.73
9	A'	1177	1131	18.45	2.06	0.63	0.78
10	A'	1066	1025	16.49	4.18	0.21	0.34
11	A'	913	878	9.73	6.56	0.47	0.64
12	A'	635	610	28.40	16.36	0.17	0.30
13	A'	423	407	1.92	1.56	0.07	0.13
14	A'	340	327	1.89	1.37	0.48	0.65
15	A'	268	258	0.15	0.05	0.55	0.71
16	A"	3162	3040	11.25	37.98	0.75	0.86
17	A"	3136	3015	1.23	13.69	0.75	0.86
18	A"	3052	2935	11.35	4.94	0.75	0.86
19	A"	1455	1399	0.21	7.21	0.75	0.86
20	A"	1449	1394	1.64	2.59	0.75	0.86
21	A"	1389	1335	16.87	0.02	0.75	0.86
22	A"	1339	1288	0.03	1.96	0.75	0.86
23	A"	1164	1119	2.26	2.40	0.75	0.86
24	A"	945	909	0.01	0.53	0.75	0.86
25	A"	926	891	1.30	0.17	0.75	0.86
26	A"	325	313	1.62	1.07	0.75	0.86
27	A"	237	228	0.03	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.889	1.018	0.000
C2	0.569	-0.072	0.000
C3	0.569	-0.900	1.268
C4	0.569	-0.900	-1.268
H5	1.418	0.622	0.000
H6	1.474	-1.524	1.295
H7	1.474	-1.524	-1.295
H8	0.560	-0.262	2.159
H9	0.560	-0.262	-2.159
H10	-0.308	-1.560	1.301
H11	-0.308	-1.560	-1.301

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8203	2.7223	2.7223	2.3402	3.7047	3.7047	2.8981	2.8981	2.9450	2.9450
C2	1.8203		1.5141	1.5141	1.0971	2.1460	2.1460	2.1673	2.1673	2.1617	2.1617
C3	2.7223	1.5141		2.5355	2.1556	1.1001	2.7889	1.0962	3.4856	1.0979	2.7930
C4	2.7223	1.5141	2.5355		2.1556	2.7889	1.1001	3.4856	1.0962	2.7930	1.0979
H5	2.3402	1.0971	2.1556	2.1556		2.5077	2.5077	2.4858	2.4858	3.0713	3.0713
H6	3.7047	2.1460	1.1001	2.7889	2.5077		2.5905	1.7818	3.7895	1.7830	3.1493
H7	3.7047	2.1460	2.7889	1.1001	2.5077	2.5905		3.7895	1.7818	3.1493	1.7830
H8	2.8981	2.1673	1.0962	3.4856	2.4858	1.7818	3.7895		4.3179	1.7817	3.7957
H9	2.8981	2.1673	3.4856	1.0962	2.4858	3.7895	1.7818	4.3179		3.7957	1.7817
H10	2.9450	2.1617	1.0979	2.7930	3.0713	1.7830	3.1493	1.7817	3.7957		2.6014
H11	2.9450	2.1617	2.7930	1.0979	3.0713	3.1493	1.7830	3.7957	1.7817	2.6014

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.118	Cl1	C2	C4	109.118
Cl1	C3	H5	55.892	C2	C3	H6	109.331
C2	C3	H8	111.253	C2	C3	H10	110.705
C2	C4	H7	109.331	C2	C4	H9	111.253
C2	C4	H11	110.705	C3	C2	C4	113.713
C3	C2	H5	110.261	C4	C2	H5	110.261
H6	C3	H8	108.448	H6	C3	H10	108.435
H7	C4	H9	108.448	H7	C4	H11	108.435
H8	C3	H10	108.595	H9	C4	H11	108.595

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

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	-0.156
2	C	-0.535
3	C	0.734
4	C	0.734
5	H	-0.194
6	H	-0.094
7	H	-0.094
8	H	-0.128
9	H	-0.128
10	H	-0.068
11	H	-0.068

	x	y	z	Total
	1.773	-1.478	0.000	2.308
CHELPG
AIM
ESP

	x	y	z
x	7.969	-1.114	0.000
y	-1.114	8.204	0.000
z	0.000	0.000	7.975

<r²>	119.976
(<r²>)^1/2	10.953

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

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