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	hartrees
Energy at 0K	-571.933755
Energy at 298.15K	-571.941206
HF Energy	-571.876308
Nuclear repulsion energy	162.653957

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'	3543	3543	0.23	31.53	0.73	0.85
2	A'	3529	3529	0.14	54.28	0.75	0.86
3	A'	3421	3421	1.36	38.36	0.39	0.56
4	A'	3357	3357	0.41	81.75	0.01	0.02
5	A'	1702	1702	3.31	6.92	0.75	0.86
6	A'	1694	1694	3.79	21.33	0.75	0.86
7	A'	1594	1594	0.66	3.86	0.46	0.63
8	A'	1411	1411	43.74	6.44	0.59	0.74
9	A'	1302	1302	14.95	2.97	0.72	0.84
10	A'	1182	1182	13.52	5.62	0.63	0.77
11	A'	986	986	4.83	9.61	0.71	0.83
12	A'	730	730	12.33	14.05	0.22	0.36
13	A'	432	432	1.06	1.24	0.28	0.44
14	A'	335	335	1.17	0.85	0.58	0.74
15	A'	240	240	0.09	0.03	0.68	0.81
16	A"	3541	3541	0.02	14.83	0.75	0.86
17	A"	3527	3527	0.11	7.85	0.75	0.86
18	A"	3357	3357	0.18	1.18	0.75	0.86
19	A"	1693	1693	0.62	15.97	0.75	0.86
20	A"	1689	1689	0.47	13.34	0.75	0.86
21	A"	1582	1582	1.03	6.27	0.75	0.86
22	A"	1486	1486	6.83	5.22	0.75	0.86
23	A"	1243	1243	4.98	6.96	0.75	0.86
24	A"	1055	1055	0.25	3.43	0.75	0.86
25	A"	1034	1034	1.37	0.04	0.75	0.86
26	A"	318	318	2.64	1.94	0.75	0.86
27	A"	221	221	0.00	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.908	1.042	0.000
C2	0.581	-0.066	0.000
C3	0.581	-0.926	1.296
C4	0.581	-0.926	-1.296
H5	1.451	0.620	0.000
H6	1.489	-1.550	1.317
H7	1.489	-1.550	-1.317
H8	0.573	-0.281	2.187
H9	0.573	-0.281	-2.187
H10	-0.301	-1.582	1.322
H11	-0.301	-1.582	-1.322

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8564	2.7878	2.7878	2.3960	3.7674	3.7674	2.9542	2.9542	3.0003	3.0003
C2	1.8564		1.5555	1.5555	1.1074	2.1810	2.1810	2.1973	2.1973	2.1962	2.1962
C3	2.7878	1.5555		2.5924	2.1968	1.1010	2.8352	1.0994	3.5421	1.0994	2.8398
C4	2.7878	1.5555	2.5924		2.1968	2.8352	1.1010	3.5421	1.0994	2.8398	1.0994
H5	2.3960	1.1074	2.1968	2.1968		2.5380	2.5380	2.5227	2.5227	3.1085	3.1085
H6	3.7674	2.1810	1.1010	2.8352	2.5380		2.6331	1.7898	3.8366	1.7896	3.1885
H7	3.7674	2.1810	2.8352	1.1010	2.5380	2.6331		3.8366	1.7898	3.1885	1.7896
H8	2.9542	2.1973	1.0994	3.5421	2.5227	1.7898	3.8366		4.3735	1.7893	3.8429
H9	2.9542	2.1973	3.5421	1.0994	2.5227	3.8366	1.7898	4.3735		3.8429	1.7893
H10	3.0003	2.1962	1.0994	2.8398	3.1085	1.7896	3.1885	1.7893	3.8429		2.6446
H11	3.0003	2.1962	2.8398	1.0994	3.1085	3.1885	1.7896	3.8429	1.7893	2.6446

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.270	Cl1	C2	C4	109.270
Cl1	C3	H5	55.957	C2	C3	H6	109.174
C2	C3	H8	110.538	C2	C3	H10	110.454
C2	C4	H7	109.174	C2	C4	H9	110.538
C2	C4	H11	110.454	C3	C2	C4	112.879
C3	C2	H5	110.030	C4	C2	H5	110.030
H6	C3	H8	108.859	H6	C3	H10	108.843
H7	C4	H9	108.859	H7	C4	H11	108.843
H8	C3	H10	108.935	H9	C4	H11	108.935

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

using model chemistry: B2PLYP/STO-3G

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	-0.187
2	C	0.006
3	C	-0.198
4	C	-0.198
5	H	0.093
6	H	0.077
7	H	0.077
8	H	0.083
9	H	0.083
10	H	0.082
11	H	0.082

	x	y	z	Total
	1.898	-1.618	0.000	2.494
CHELPG
AIM
ESP

	x	y	z
x	3.408	-0.907	-0.000
y	-0.907	3.184	0.000
z	-0.000	0.000	2.652

<r²>	122.673
(<r²>)^1/2	11.076

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

using model chemistry: B2PLYP/STO-3G

States and conformations

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