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	hartrees
Energy at 0K	-578.673671
Energy at 298.15K	-578.681182
HF Energy	-578.673671
Nuclear repulsion energy	162.950843

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'	3056	3051	26.87	62.81	0.40	0.57
2	A'	3031	3025	33.85	82.94	0.71	0.83
3	A'	3012	3006	1.24	162.92	0.41	0.59
4	A'	2959	2953	28.86	375.48	0.03	0.05
5	A'	1444	1441	6.25	0.86	0.75	0.86
6	A'	1426	1423	8.00	7.46	0.73	0.85
7	A'	1360	1357	5.14	1.38	0.34	0.51
8	A'	1218	1216	29.75	6.43	0.48	0.64
9	A'	1137	1134	21.57	2.41	0.75	0.85
10	A'	1028	1026	12.70	4.87	0.20	0.34
11	A'	853	852	12.00	7.43	0.51	0.67
12	A'	562	561	34.40	19.48	0.19	0.33
13	A'	409	408	2.87	2.50	0.07	0.14
14	A'	326	326	3.32	2.63	0.40	0.58
15	A'	253	253	0.19	0.06	0.40	0.57
16	A"	3052	3046	13.86	41.40	0.75	0.86
17	A"	3021	3015	3.37	15.71	0.75	0.86
18	A"	2952	2947	11.19	11.58	0.75	0.86
19	A"	1422	1420	0.06	8.82	0.75	0.86
20	A"	1413	1411	1.82	2.08	0.75	0.86
21	A"	1345	1343	11.21	0.48	0.75	0.86
22	A"	1305	1302	2.12	2.01	0.75	0.86
23	A"	1106	1104	3.80	2.25	0.75	0.86
24	A"	912	910	0.84	0.48	0.75	0.86
25	A"	907	905	0.27	0.32	0.75	0.86
26	A"	309	309	1.65	1.25	0.75	0.86
27	A"	223	223	0.04	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.917	1.037	0.000
C2	0.588	-0.084	0.000
C3	0.588	-0.915	1.286
C4	0.588	-0.915	-1.286
H5	1.428	0.630	0.000
H6	1.505	-1.535	1.316
H7	1.505	-1.535	-1.316
H8	0.576	-0.269	2.180
H9	0.576	-0.269	-2.180
H10	-0.289	-1.586	1.323
H11	-0.289	-1.586	-1.323

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8769	2.7801	2.7801	2.3805	3.7706	3.7706	2.9476	2.9476	3.0046	3.0046
C2	1.8769		1.5307	1.5307	1.1028	2.1630	2.1630	2.1878	2.1878	2.1848	2.1848
C3	2.7801	1.5307		2.5717	2.1783	1.1079	2.8277	1.1030	3.5255	1.1047	2.8325
C4	2.7801	1.5307	2.5717		2.1783	2.8277	1.1079	3.5255	1.1030	2.8325	1.1047
H5	2.3805	1.1028	2.1783	2.1783		2.5347	2.5347	2.5071	2.5071	3.0995	3.0995
H6	3.7706	2.1630	1.1079	2.8277	2.5347		2.6318	1.7926	3.8324	1.7944	3.1908
H7	3.7706	2.1630	2.8277	1.1079	2.5347	2.6318		3.8324	1.7926	3.1908	1.7944
H8	2.9476	2.1878	1.1030	3.5255	2.5071	1.7926	3.8324		4.3598	1.7940	3.8407
H9	2.9476	2.1878	3.5255	1.1030	2.5071	3.8324	1.7926	4.3598		3.8407	1.7940
H10	3.0046	2.1848	1.1047	2.8325	3.0995	1.7944	3.1908	1.7940	3.8407		2.6451
H11	3.0046	2.1848	2.8325	1.1047	3.0995	3.1908	1.7944	3.8407	1.7940	2.6451

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	108.919	Cl1	C2	C4	108.919
Cl1	C3	H5	55.802	C2	C3	H6	109.065
C2	C3	H8	111.298	C2	C3	H10	110.959
C2	C4	H7	109.065	C2	C4	H9	111.298
C2	C4	H11	110.959	C3	C2	C4	114.287
C3	C2	H5	110.565	C4	C2	H5	110.565
H6	C3	H8	108.343	H6	C3	H10	108.390
H7	C4	H9	108.343	H7	C4	H11	108.390
H8	C3	H10	108.706	H9	C4	H11	108.706

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

using model chemistry: BLYP/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	-0.180
2	C	0.066
3	C	1.190
4	C	1.190
5	H	-0.480
6	H	-0.299
7	H	-0.299
8	H	-0.327
9	H	-0.327
10	H	-0.268
11	H	-0.268

	x	y	z	Total
	1.853	-1.546	0.000	2.413
CHELPG
AIM
ESP

	x	y	z
x	8.543	-1.299	0.000
y	-1.299	8.809	0.000
z	0.000	0.000	8.520

<r²>	124.113
(<r²>)^1/2	11.141

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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