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	hartrees
Energy at 0K	-578.689864
Energy at 298.15K	-578.697612
HF Energy	-578.689864
Nuclear repulsion energy	165.574930

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'	3175	3011	25.08	59.50	0.55	0.71
2	A'	3155	2993	38.36	96.38	0.73	0.84
3	A'	3128	2967	2.29	130.13	0.48	0.65
4	A'	3074	2916	19.17	213.55	0.02	0.03
5	A'	1543	1464	9.72	1.91	0.69	0.81
6	A'	1529	1451	7.17	26.74	0.75	0.86
7	A'	1458	1383	7.59	3.01	0.64	0.78
8	A'	1325	1257	39.48	8.26	0.74	0.85
9	A'	1210	1147	15.51	1.13	0.68	0.81
10	A'	1108	1051	16.89	5.44	0.52	0.68
11	A'	917	869	10.44	8.67	0.65	0.79
12	A'	651	617	30.11	15.61	0.27	0.43
13	A'	432	410	1.96	1.30	0.19	0.32
14	A'	348	330	1.68	1.09	0.57	0.72
15	A'	277	263	0.16	0.04	0.69	0.82
16	A"	3171	3008	12.76	42.58	0.75	0.86
17	A"	3148	2986	1.89	11.45	0.75	0.86
18	A"	3070	2912	13.20	1.41	0.75	0.86
19	A"	1521	1443	0.70	24.72	0.75	0.86
20	A"	1517	1439	2.46	8.24	0.75	0.86
21	A"	1445	1370	12.76	4.60	0.75	0.86
22	A"	1384	1313	0.94	3.30	0.75	0.86
23	A"	1170	1110	2.85	4.64	0.75	0.86
24	A"	972	922	0.02	2.79	0.75	0.86
25	A"	961	911	1.89	0.22	0.75	0.86
26	A"	330	313	1.88	1.43	0.75	0.86
27	A"	244	232	0.05	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.887	1.026	0.000
C2	0.567	-0.069	0.000
C3	0.567	-0.907	1.268
C4	0.567	-0.907	-1.268
H5	1.421	0.613	0.000
H6	1.468	-1.531	1.289
H7	1.468	-1.531	-1.289
H8	0.562	-0.277	2.161
H9	0.562	-0.277	-2.161
H10	-0.308	-1.563	1.298
H11	-0.308	-1.563	-1.298

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8202	2.7312	2.7312	2.3444	3.7076	3.7076	2.9098	2.9098	2.9532	2.9532
C2	1.8202		1.5203	1.5203	1.0925	2.1475	2.1475	2.1713	2.1713	2.1644	2.1644
C3	2.7312	1.5203		2.5368	2.1560	1.0961	2.7825	1.0929	3.4871	1.0944	2.7903
C4	2.7312	1.5203	2.5368		2.1560	2.7825	1.0961	3.4871	1.0929	2.7903	1.0944
H5	2.3444	1.0925	2.1560	2.1560		2.5024	2.5024	2.4904	2.4904	3.0677	3.0677
H6	3.7076	2.1475	1.0961	2.7825	2.5024		2.5784	1.7764	3.7817	1.7769	3.1390
H7	3.7076	2.1475	2.7825	1.0961	2.5024	2.5784		3.7817	1.7764	3.1390	1.7769
H8	2.9098	2.1713	1.0929	3.4871	2.4904	1.7764	3.7817		4.3227	1.7761	3.7922
H9	2.9098	2.1713	3.4871	1.0929	2.4904	3.7817	1.7764	4.3227		3.7922	1.7761
H10	2.9532	2.1644	1.0944	2.7903	3.0677	1.7769	3.1390	1.7761	3.7922		2.5970
H11	2.9532	2.1644	2.7903	1.0944	3.0677	3.1390	1.7769	3.7922	1.7761	2.5970

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.365	Cl1	C2	C4	109.365
Cl1	C3	H5	55.846	C2	C3	H6	109.254
C2	C3	H8	111.334	C2	C3	H10	110.685
C2	C4	H7	109.254	C2	C4	H9	111.334
C2	C4	H11	110.685	C3	C2	C4	113.085
C3	C2	H5	110.129	C4	C2	H5	110.129
H6	C3	H8	108.485	H6	C3	H10	108.423
H7	C4	H9	108.485	H7	C4	H11	108.423
H8	C3	H10	108.586	H9	C4	H11	108.586

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

using model chemistry: wB97X-D/6-31G*

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	-0.101
2	C	-0.231
3	C	-0.484
4	C	-0.484
5	H	0.209
6	H	0.172
7	H	0.172
8	H	0.190
9	H	0.190
10	H	0.184
11	H	0.184

	x	y	z	Total
	1.810	-1.529	0.000	2.369
CHELPG
AIM
ESP

	x	y	z
x	6.423	-1.168	0.000
y	-1.168	6.384	0.000
z	0.000	0.000	5.877

<r²>	119.999
(<r²>)^1/2	10.954

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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