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	hartrees
Energy at 0K	-36.065893
Energy at 298.15K	-36.073478
HF Energy	-36.065893
Nuclear repulsion energy	70.700800

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'	3116	3037	55.08	51.01	0.35	0.52
2	A'	3086	3008	41.99	86.60	0.66	0.79
3	A'	3070	2992	5.61	187.21	0.48	0.65
4	A'	2992	2916	36.06	314.50	0.03	0.06
5	A'	1527	1488	10.75	3.74	0.74	0.85
6	A'	1509	1471	10.72	19.58	0.75	0.85
7	A'	1442	1406	8.42	1.87	0.64	0.78
8	A'	1279	1246	40.17	11.48	0.69	0.82
9	A'	1194	1164	26.49	2.18	0.75	0.85
10	A'	1081	1053	16.51	9.26	0.60	0.75
11	A'	883	860	11.87	10.34	0.61	0.76
12	A'	556	542	39.65	23.99	0.30	0.46
13	A'	410	399	4.09	3.19	0.19	0.32
14	A'	323	315	3.91	3.07	0.58	0.73
15	A'	254	248	0.25	0.05	0.74	0.85
16	A"	3107	3028	20.82	43.70	0.75	0.86
17	A"	3074	2995	7.28	20.44	0.75	0.86
18	A"	2986	2910	15.45	7.18	0.75	0.86
19	A"	1509	1470	1.19	22.36	0.75	0.86
20	A"	1496	1458	2.93	6.38	0.75	0.86
21	A"	1427	1391	17.40	3.58	0.75	0.86
22	A"	1365	1331	5.12	3.54	0.75	0.86
23	A"	1156	1127	4.09	6.04	0.75	0.86
24	A"	961	936	0.79	2.11	0.75	0.86
25	A"	954	929	1.16	0.55	0.75	0.86
26	A"	302	294	2.68	2.17	0.75	0.86
27	A"	225	219	0.12	0.14	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.963	1.030	0.000
C2	0.621	-0.082	0.000
C3	0.621	-0.911	1.293
C4	0.621	-0.911	-1.293
H5	1.424	0.661	0.000
H6	1.542	-1.512	1.337
H7	1.542	-1.512	-1.337
H8	0.584	-0.268	2.178
H9	0.584	-0.268	-2.178
H10	-0.238	-1.592	1.320
H11	-0.238	-1.592	-1.320

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.9354	2.8197	2.8197	2.4151	3.8115	3.8115	2.9708	2.9708	3.0243	3.0243
C2	1.9354		1.5361	1.5361	1.0941	2.1638	2.1638	2.1866	2.1866	2.1820	2.1820
C3	2.8197	1.5361		2.5859	2.1885	1.1007	2.8507	1.0949	3.5306	1.0963	2.8335
C4	2.8197	1.5361	2.5859		2.1885	2.8507	1.1007	3.5306	1.0949	2.8335	1.0963
H5	2.4151	1.0941	2.1885	2.1885		2.5547	2.5547	2.5127	2.5127	3.0955	3.0955
H6	3.8115	2.1638	1.1007	2.8507	2.5547		2.6742	1.7811	3.8501	1.7817	3.1991
H7	3.8115	2.1638	2.8507	1.1007	2.5547	2.6742		3.8501	1.7811	3.1991	1.7817
H8	2.9708	2.1866	1.0949	3.5306	2.5127	1.7811	3.8501		4.3567	1.7793	3.8298
H9	2.9708	2.1866	3.5306	1.0949	2.5127	3.8501	1.7811	4.3567		3.8298	1.7793
H10	3.0243	2.1820	1.0963	2.8335	3.0955	1.7817	3.1991	1.7793	3.8298		2.6400
H11	3.0243	2.1820	2.8335	1.0963	3.0955	3.1991	1.7817	3.8298	1.7793	2.6400

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	108.078	Cl1	C2	C4	108.078
Cl1	C3	H5	55.965	C2	C3	H6	109.181
C2	C3	H8	111.313	C2	C3	H10	110.863
C2	C4	H7	109.181	C2	C4	H9	111.313
C2	C4	H11	110.863	C3	C2	C4	114.639
C3	C2	H5	111.520	C4	C2	H5	111.520
H6	C3	H8	108.432	H6	C3	H10	108.388
H7	C4	H9	108.432	H7	C4	H11	108.388
H8	C3	H10	108.587	H9	C4	H11	108.587

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

using model chemistry: B3LYP/CEP-121G

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	-0.082
2	C	-0.237
3	C	-0.426
4	C	-0.426
5	H	0.191
6	H	0.149
7	H	0.149
8	H	0.175
9	H	0.175
10	H	0.166
11	H	0.166

	x	y	z	Total
	2.278	-1.802	0.000	2.904
CHELPG
AIM
ESP

	x	y	z
x	7.342	-1.614	0.000
y	-1.614	7.038	0.000
z	0.000	0.000	6.442

<r²>	93.442
(<r²>)^1/2	9.667

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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