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	hartrees
Energy at 0K	-578.762846
Energy at 298.15K	-578.770454
HF Energy	-578.762846
Nuclear repulsion energy	164.903153

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'	3080	3037	32.34	63.28	0.46	0.63
2	A'	3056	3014	41.86	95.24	0.74	0.85
3	A'	3030	2987	1.25	149.50	0.41	0.58
4	A'	2985	2943	28.70	324.37	0.02	0.04
5	A'	1480	1460	6.10	1.47	0.75	0.86
6	A'	1464	1444	7.86	10.78	0.74	0.85
7	A'	1392	1372	4.79	1.09	0.55	0.71
8	A'	1253	1235	27.78	5.76	0.70	0.82
9	A'	1160	1144	18.44	1.43	0.65	0.79
10	A'	1056	1041	13.93	4.11	0.40	0.57
11	A'	867	854	11.51	6.75	0.51	0.68
12	A'	578	570	32.21	14.65	0.25	0.40
13	A'	415	409	2.84	1.72	0.14	0.25
14	A'	331	326	2.95	2.02	0.53	0.70
15	A'	264	261	0.20	0.06	0.65	0.79
16	A"	3075	3032	16.37	43.90	0.75	0.86
17	A"	3048	3005	3.52	16.44	0.75	0.86
18	A"	2979	2938	14.26	7.19	0.75	0.86
19	A"	1459	1439	0.18	11.67	0.75	0.86
20	A"	1452	1431	1.86	3.88	0.75	0.86
21	A"	1375	1356	9.58	1.44	0.75	0.86
22	A"	1335	1316	2.58	1.90	0.75	0.86
23	A"	1123	1107	4.06	2.20	0.75	0.86
24	A"	932	919	1.08	0.54	0.75	0.86
25	A"	926	913	0.26	0.44	0.75	0.86
26	A"	316	311	1.75	1.51	0.75	0.86
27	A"	237	233	0.03	0.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.902	1.025	0.000
C2	0.578	-0.075	0.000
C3	0.578	-0.906	1.272
C4	0.578	-0.906	-1.272
H5	1.416	0.626	0.000
H6	1.484	-1.524	1.300
H7	1.484	-1.524	-1.300
H8	0.564	-0.271	2.161
H9	0.564	-0.271	-2.161
H10	-0.292	-1.568	1.301
H11	-0.292	-1.568	-1.301

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8439	2.7450	2.7450	2.3516	3.7251	3.7251	2.9149	2.9149	2.9641	2.9641
C2	1.8439		1.5192	1.5192	1.0924	2.1469	2.1469	2.1699	2.1699	2.1630	2.1630
C3	2.7450	1.5192		2.5439	2.1601	1.0968	2.7959	1.0924	3.4911	1.0940	2.7958
C4	2.7450	1.5192	2.5439		2.1601	2.7959	1.0968	3.4911	1.0924	2.7958	1.0940
H5	2.3516	1.0924	2.1601	2.1601		2.5134	2.5134	2.4902	2.4902	3.0698	3.0698
H6	3.7251	2.1469	1.0968	2.7959	2.5134		2.6001	1.7768	3.7940	1.7766	3.1500
H7	3.7251	2.1469	2.7959	1.0968	2.5134	2.6001		3.7940	1.7768	3.1500	1.7766
H8	2.9149	2.1699	1.0924	3.4911	2.4902	1.7768	3.7940		4.3220	1.7757	3.7947
H9	2.9149	2.1699	3.4911	1.0924	2.4902	3.7940	1.7768	4.3220		3.7947	1.7757
H10	2.9641	2.1630	1.0940	2.7958	3.0698	1.7766	3.1500	1.7757	3.7947		2.6023
H11	2.9641	2.1630	2.7958	1.0940	3.0698	3.1500	1.7766	3.7947	1.7757	2.6023

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.037	Cl1	C2	C4	109.037
Cl1	C3	H5	55.768	C2	C3	H6	109.246
C2	C3	H8	111.334	C2	C3	H10	110.686
C2	C4	H7	109.246	C2	C4	H9	111.334
C2	C4	H11	110.686	C3	C2	C4	113.704
C3	C2	H5	110.548	C4	C2	H5	110.548
H6	C3	H8	108.511	H6	C3	H10	108.374
H7	C4	H9	108.511	H7	C4	H11	108.374
H8	C3	H10	108.615	H9	C4	H11	108.615

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

using model chemistry: B97D3/cc-pVTZ

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	-0.204
2	C	0.011
3	C	-0.230
4	C	-0.230
5	H	0.110
6	H	0.081
7	H	0.081
8	H	0.099
9	H	0.099
10	H	0.092
11	H	0.092

	x	y	z	Total
	1.744	-1.452	0.000	2.269
CHELPG
AIM
ESP

	x	y	z
x	7.567	-1.308	0.000
y	-1.308	7.706	0.000
z	0.000	0.000	7.452

<r²>	121.089
(<r²>)^1/2	11.004

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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