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	hartrees
Energy at 0K	-572.171906
Energy at 298.15K	-572.179159
HF Energy	-572.171906
Nuclear repulsion energy	160.781883

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'	3389	3136	1.01	33.03	0.73	0.84
2	A'	3370	3118	0.62	58.87	0.75	0.86
3	A'	3266	3021	2.68	41.19	0.40	0.57
4	A'	3212	2972	0.55	98.83	0.01	0.02
5	A'	1634	1512	4.35	6.92	0.74	0.85
6	A'	1624	1503	4.62	21.69	0.75	0.86
7	A'	1523	1409	0.87	5.15	0.40	0.58
8	A'	1333	1233	38.82	6.75	0.59	0.74
9	A'	1237	1144	19.13	2.69	0.75	0.85
10	A'	1122	1039	14.45	5.91	0.64	0.78
11	A'	917	848	5.75	8.29	0.70	0.82
12	A'	674	623	12.25	13.77	0.22	0.35
13	A'	413	382	1.04	1.41	0.26	0.42
14	A'	319	295	1.51	1.14	0.57	0.73
15	A'	229	212	0.08	0.03	0.62	0.76
16	A"	3388	3134	0.14	16.31	0.75	0.86
17	A"	3369	3117	0.44	10.41	0.75	0.86
18	A"	3211	2971	0.32	0.97	0.75	0.86
19	A"	1624	1503	0.58	18.39	0.75	0.86
20	A"	1618	1497	0.69	11.45	0.75	0.86
21	A"	1507	1394	1.27	7.94	0.75	0.86
22	A"	1414	1308	7.92	5.83	0.75	0.86
23	A"	1173	1086	7.05	6.01	0.75	0.86
24	A"	997	923	0.14	2.30	0.75	0.86
25	A"	990	916	1.48	0.50	0.75	0.86
26	A"	300	277	2.37	2.20	0.75	0.86
27	A"	211	196	0.01	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.925	1.052	0.000
C2	0.593	-0.073	0.000
C3	0.593	-0.934	1.310
C4	0.593	-0.934	-1.310
H5	1.461	0.630	0.000
H6	1.512	-1.556	1.336
H7	1.512	-1.556	-1.336
H8	0.579	-0.280	2.205
H9	0.579	-0.280	-2.205
H10	-0.291	-1.602	1.338
H11	-0.291	-1.602	-1.338

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8895	2.8229	2.8229	2.4234	3.8122	3.8122	2.9831	2.9831	3.0391	3.0391
C2	1.8895		1.5683	1.5683	1.1165	2.1982	2.1982	2.2144	2.2144	2.2157	2.2157
C3	2.8229	1.5683		2.6207	2.2172	1.1104	2.8698	1.1080	3.5753	1.1081	2.8704
C4	2.8229	1.5683	2.6207		2.2172	2.8698	1.1104	3.5753	1.1080	2.8704	1.1081
H5	2.4234	1.1165	2.2172	2.2172		2.5624	2.5624	2.5428	2.5428	3.1365	3.1365
H6	3.8122	2.1982	1.1104	2.8698	2.5624		2.6722	1.8039	3.8777	1.8041	3.2255
H7	3.8122	2.1982	2.8698	1.1104	2.5624	2.6722		3.8777	1.8039	3.2255	1.8041
H8	2.9831	2.2144	1.1080	3.5753	2.5428	1.8039	3.8777		4.4092	1.8043	3.8797
H9	2.9831	2.2144	3.5753	1.1080	2.5428	3.8777	1.8039	4.4092		3.8797	1.8043
H10	3.0391	2.2157	1.1081	2.8704	3.1365	1.8041	3.2255	1.8043	3.8797		2.6754
H11	3.0391	2.2157	2.8704	1.1081	3.1365	3.2255	1.8041	3.8797	1.8043	2.6754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.095	Cl1	C2	C4	109.095
Cl1	C3	H5	55.935	C2	C3	H6	109.099
C2	C3	H8	110.486	C2	C3	H10	110.584
C2	C4	H7	109.099	C2	C4	H9	110.486
C2	C4	H11	110.584	C3	C2	C4	113.341
C3	C2	H5	110.213	C4	C2	H5	110.213
H6	C3	H8	108.805	H6	C3	H10	108.820
H7	C4	H9	108.805	H7	C4	H11	108.820
H8	C3	H10	109.008	H9	C4	H11	109.008

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

using model chemistry: BLYP/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	-0.182
2	C	-0.008
3	C	-0.210
4	C	-0.210
5	H	0.097
6	H	0.082
7	H	0.082
8	H	0.088
9	H	0.088
10	H	0.086
11	H	0.086

	x	y	z	Total
	1.886	-1.620	0.000	2.486
CHELPG
AIM
ESP

	x	y	z
x	3.547	-0.981	0.000
y	-0.981	3.359	0.000
z	0.000	0.000	2.841

<r²>	124.994
(<r²>)^1/2	11.180

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

using model chemistry: BLYP/STO-3G

States and conformations

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