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	hartrees
Energy at 0K	-575.521696
Energy at 298.15K	-575.529296
HF Energy	-575.521696
Nuclear repulsion energy	162.259584

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'	3095	3067	20.60	38.19	0.30	0.46
2	A'	3069	3041	10.87	72.46	0.68	0.81
3	A'	3053	3025	3.90	156.08	0.55	0.71
4	A'	2985	2957	15.04	231.33	0.04	0.08
5	A'	1523	1509	13.18	3.35	0.64	0.78
6	A'	1508	1495	9.97	31.28	0.74	0.85
7	A'	1420	1408	11.03	5.43	0.42	0.59
8	A'	1245	1233	33.73	6.88	0.65	0.79
9	A'	1178	1167	35.48	3.33	0.69	0.81
10	A'	1059	1050	14.93	9.37	0.63	0.77
11	A'	873	865	12.06	6.98	0.72	0.84
12	A'	568	563	32.17	19.30	0.29	0.44
13	A'	407	403	2.76	1.90	0.21	0.35
14	A'	325	322	4.14	2.47	0.54	0.70
15	A'	269	267	0.26	0.06	0.48	0.65
16	A"	3086	3058	8.08	34.39	0.75	0.86
17	A"	3056	3028	3.38	18.21	0.75	0.86
18	A"	2980	2953	5.31	8.60	0.75	0.86
19	A"	1501	1487	1.01	32.53	0.75	0.86
20	A"	1493	1479	3.67	7.54	0.75	0.86
21	A"	1405	1392	20.87	9.36	0.75	0.86
22	A"	1347	1335	4.51	4.33	0.75	0.86
23	A"	1131	1121	8.18	5.65	0.75	0.86
24	A"	960	951	3.61	0.17	0.75	0.86
25	A"	945	936	0.15	0.95	0.75	0.86
26	A"	306	303	2.28	2.34	0.75	0.86
27	A"	246	244	0.12	0.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.983	0.991	0.000
C2	0.636	-0.055	0.000
C3	0.636	-0.886	1.280
C4	0.636	-0.886	-1.280
H5	1.425	0.711	0.000
H6	1.573	-1.473	1.329
H7	1.573	-1.473	-1.329
H8	0.573	-0.241	2.171
H9	0.573	-0.241	-2.171
H10	-0.220	-1.582	1.279
H11	-0.220	-1.582	-1.279

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.9277	2.7896	2.7896	2.4243	3.7909	3.7909	2.9415	2.9415	2.9726	2.9726
C2	1.9277		1.5256	1.5256	1.1002	2.1575	2.1575	2.1793	2.1793	2.1675	2.1675
C3	2.7896	1.5256		2.5592	2.1936	1.1067	2.8336	1.1016	3.5105	1.1028	2.7862
C4	2.7896	1.5256	2.5592		2.1936	2.8336	1.1067	3.5105	1.1016	2.7862	1.1028
H5	2.4243	1.1002	2.1936	2.1936		2.5613	2.5613	2.5186	2.5186	3.0983	3.0983
H6	3.7909	2.1575	1.1067	2.8336	2.5613		2.6587	1.7954	3.8425	1.7968	3.1670
H7	3.7909	2.1575	2.8336	1.1067	2.5613	2.6587		3.8425	1.7954	3.1670	1.7968
H8	2.9415	2.1793	1.1016	3.5105	2.5186	1.7954	3.8425		4.3410	1.7948	3.7850
H9	2.9415	2.1793	3.5105	1.1016	2.5186	3.8425	1.7954	4.3410		3.7850	1.7948
H10	2.9726	2.1675	1.1028	2.7862	3.0983	1.7968	3.1670	1.7948	3.7850		2.5582
H11	2.9726	2.1675	2.7862	1.1028	3.0983	3.1670	1.7968	3.7850	1.7948	2.5582

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	107.190	Cl1	C2	C4	107.190
Cl1	C3	H5	56.715	C2	C3	H6	109.053
C2	C3	H8	111.070	C2	C3	H10	110.062
C2	C4	H7	109.053	C2	C4	H9	111.070
C2	C4	H11	110.062	C3	C2	C4	114.015
C3	C2	H5	112.300	C4	C2	H5	112.300
H6	C3	H8	108.783	H6	C3	H10	108.818
H7	C4	H9	108.783	H7	C4	H11	108.818
H8	C3	H10	109.013	H9	C4	H11	109.013

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

using model chemistry: PBEPBE/3-21G

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	-0.068
2	C	-0.409
3	C	-0.571
4	C	-0.571
5	H	0.266
6	H	0.216
7	H	0.216
8	H	0.232
9	H	0.232
10	H	0.229
11	H	0.229

	x	y	z	Total
	2.242	-1.730	0.000	2.832
CHELPG
AIM
ESP

	x	y	z
x	6.492	-1.511	0.000
y	-1.511	6.033	0.000
z	0.000	0.000	5.506

<r²>	124.080
(<r²>)^1/2	11.139

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

using model chemistry: PBEPBE/3-21G

States and conformations

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