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	hartrees
Energy at 0K	-578.727998
Energy at 298.15K	-578.735502
HF Energy	-578.727998
Nuclear repulsion energy	163.645354

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'	3043	3043	26.74	60.63	0.35	0.52
2	A'	3020	3020	29.86	82.69	0.74	0.85
3	A'	3000	3000	0.77	163.75	0.39	0.57
4	A'	2957	2957	29.21	373.72	0.03	0.06
5	A'	1472	1472	6.41	0.97	0.75	0.86
6	A'	1456	1456	9.01	7.27	0.73	0.85
7	A'	1384	1384	4.26	1.14	0.25	0.40
8	A'	1237	1237	29.14	6.45	0.42	0.59
9	A'	1149	1149	20.60	2.03	0.75	0.86
10	A'	1045	1045	12.76	4.87	0.20	0.33
11	A'	848	848	12.09	7.03	0.51	0.67
12	A'	560	560	33.55	19.19	0.18	0.31
13	A'	408	408	3.06	2.72	0.07	0.14
14	A'	324	324	3.30	2.63	0.37	0.54
15	A'	253	253	0.19	0.06	0.35	0.52
16	A"	3038	3038	13.64	40.32	0.75	0.86
17	A"	3010	3010	3.60	15.05	0.75	0.86
18	A"	2951	2951	10.51	12.59	0.75	0.86
19	A"	1452	1452	0.08	8.07	0.75	0.86
20	A"	1443	1443	2.32	2.32	0.75	0.86
21	A"	1368	1368	8.61	0.77	0.75	0.86
22	A"	1326	1326	3.54	1.57	0.75	0.86
23	A"	1104	1104	4.10	2.05	0.75	0.86
24	A"	925	925	1.28	0.34	0.75	0.86
25	A"	918	918	0.01	0.51	0.75	0.86
26	A"	307	307	1.57	1.24	0.75	0.86
27	A"	228	228	0.03	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.912	1.035	0.000
C2	0.585	-0.084	0.000
C3	0.585	-0.913	1.281
C4	0.585	-0.913	-1.281
H5	1.418	0.625	0.000
H6	1.494	-1.530	1.314
H7	1.494	-1.530	-1.314
H8	0.572	-0.274	2.170
H9	0.572	-0.274	-2.170
H10	-0.284	-1.579	1.318
H11	-0.284	-1.579	-1.318

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8692	2.7709	2.7709	2.3662	3.7545	3.7545	2.9368	2.9368	2.9943	2.9943
C2	1.8692		1.5262	1.5262	1.0937	2.1550	2.1550	2.1784	2.1784	2.1749	2.1749
C3	2.7709	1.5262		2.5628	2.1680	1.0993	2.8182	1.0945	3.5101	1.0962	2.8210
C4	2.7709	1.5262	2.5628		2.1680	2.8182	1.0993	3.5101	1.0945	2.8210	1.0962
H5	2.3662	1.0937	2.1680	2.1680		2.5251	2.5251	2.4966	2.4966	3.0813	3.0813
H6	3.7545	2.1550	1.0993	2.8182	2.5251		2.6274	1.7781	3.8164	1.7791	3.1768
H7	3.7545	2.1550	2.8182	1.0993	2.5251	2.6274		3.8164	1.7781	3.1768	1.7791
H8	2.9368	2.1784	1.0945	3.5101	2.4966	1.7781	3.8164		4.3401	1.7784	3.8216
H9	2.9368	2.1784	3.5101	1.0945	2.4966	3.8164	1.7781	4.3401		3.8216	1.7784
H10	2.9943	2.1749	1.0962	2.8210	3.0813	1.7791	3.1768	1.7784	3.8216		2.6364
H11	2.9943	2.1749	2.8210	1.0962	3.0813	3.1768	1.7791	3.8216	1.7784	2.6364

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	108.969	Cl1	C2	C4	108.969
Cl1	C3	H5	55.651	C2	C3	H6	109.250
C2	C3	H8	111.387	C2	C3	H10	111.005
C2	C4	H7	109.250	C2	C4	H9	111.387
C2	C4	H11	111.005	C3	C2	C4	114.202
C3	C2	H5	110.610	C4	C2	H5	110.610
H6	C3	H8	108.296	H6	C3	H10	108.266
H7	C4	H9	108.296	H7	C4	H11	108.266
H8	C3	H10	108.545	H9	C4	H11	108.545

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

using model chemistry: BLYP/daug-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	-1.071
2	C	1.321
3	C	-1.026
4	C	-1.026
5	H	0.423
6	H	0.208
7	H	0.208
8	H	0.219
9	H	0.219
10	H	0.263
11	H	0.263

	x	y	z	Total
	1.824	-1.526	0.000	2.378
CHELPG
AIM
ESP

	x	y	z
x	8.531	-1.240	0.000
y	-1.240	8.818	0.000
z	0.000	0.000	8.569

<r²>	123.256
(<r²>)^1/2	11.102

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

using model chemistry: BLYP/daug-cc-pVTZ

States and conformations

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