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	hartrees
Energy at 0K	-575.852819
Energy at 298.15K	-575.860588
HF Energy	-575.852819
Nuclear repulsion energy	163.509530

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'	3197	3197	16.52	30.95	0.03	0.07
2	A'	3173	3173	4.39	89.57	0.70	0.82
3	A'	3156	3156	8.71	142.07	0.67	0.80
4	A'	3085	3085	12.12	203.05	0.03	0.06
5	A'	1576	1576	17.17	2.03	0.62	0.77
6	A'	1562	1562	10.51	33.13	0.75	0.86
7	A'	1485	1485	13.99	3.43	0.52	0.69
8	A'	1307	1307	40.09	8.03	0.65	0.79
9	A'	1231	1231	29.77	2.40	0.74	0.85
10	A'	1114	1114	17.74	8.37	0.61	0.75
11	A'	905	905	11.80	8.91	0.68	0.81
12	A'	612	612	33.39	20.63	0.30	0.46
13	A'	431	431	2.20	1.90	0.22	0.36
14	A'	345	345	3.41	2.26	0.53	0.69
15	A'	278	278	0.17	0.03	0.51	0.68
16	A"	3180	3180	6.99	34.55	0.75	0.86
17	A"	3155	3155	2.32	15.09	0.75	0.86
18	A"	3081	3081	5.63	3.19	0.75	0.86
19	A"	1553	1553	1.29	32.82	0.75	0.86
20	A"	1548	1548	5.43	6.76	0.75	0.86
21	A"	1470	1470	25.47	6.80	0.75	0.86
22	A"	1401	1401	1.93	3.60	0.75	0.86
23	A"	1169	1169	6.90	5.36	0.75	0.86
24	A"	1005	1005	3.99	0.12	0.75	0.86
25	A"	987	987	0.35	1.75	0.75	0.86
26	A"	324	324	2.09	2.30	0.75	0.86
27	A"	250	250	0.07	0.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.963	0.995	0.000
C2	0.622	-0.055	0.000
C3	0.622	-0.889	1.272
C4	0.622	-0.889	-1.272
H5	1.418	0.688	0.000
H6	1.544	-1.480	1.312
H7	1.544	-1.480	-1.312
H8	0.573	-0.252	2.159
H9	0.573	-0.252	-2.159
H10	-0.235	-1.569	1.276
H11	-0.235	-1.569	-1.276

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.9008	2.7707	2.7707	2.4008	3.7592	3.7592	2.9279	2.9279	2.9544	2.9544
C2	1.9008		1.5210	1.5210	1.0893	2.1457	2.1457	2.1682	2.1682	2.1569	2.1569
C3	2.7707	1.5210		2.5443	2.1770	1.0963	2.8071	1.0923	3.4896	1.0934	2.7725
C4	2.7707	1.5210	2.5443		2.1770	2.8071	1.0963	3.4896	1.0923	2.7725	1.0934
H5	2.4008	1.0893	2.1770	2.1770		2.5378	2.5378	2.5018	2.5018	3.0745	3.0745
H6	3.7592	2.1457	1.0963	2.8071	2.5378		2.6247	1.7796	3.8077	1.7809	3.1413
H7	3.7592	2.1457	2.8071	1.0963	2.5378	2.6247		3.8077	1.7796	3.1413	1.7809
H8	2.9279	2.1682	1.0923	3.4896	2.5018	1.7796	3.8077		4.3172	1.7788	3.7654
H9	2.9279	2.1682	3.4896	1.0923	2.5018	3.8077	1.7796	4.3172		3.7654	1.7788
H10	2.9544	2.1569	1.0934	2.7725	3.0745	1.7809	3.1413	1.7788	3.7654		2.5513
H11	2.9544	2.1569	2.7725	1.0934	3.0745	3.1413	1.7809	3.7654	1.7788	2.5513

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	107.618	Cl1	C2	C4	107.618
Cl1	C3	H5	56.536	C2	C3	H6	109.056
C2	C3	H8	111.061	C2	C3	H10	110.097
C2	C4	H7	109.056	C2	C4	H9	111.061
C2	C4	H11	110.097	C3	C2	C4	113.516
C3	C2	H5	111.960	C4	C2	H5	111.960
H6	C3	H8	108.808	H6	C3	H10	108.841
H7	C4	H9	108.808	H7	C4	H11	108.841
H8	C3	H10	108.938	H9	C4	H11	108.938

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

using model chemistry: wB97X-D/3-21G

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	-0.068
2	C	-0.427
3	C	-0.586
4	C	-0.586
5	H	0.277
6	H	0.222
7	H	0.222
8	H	0.239
9	H	0.239
10	H	0.234
11	H	0.234

	x	y	z	Total
	2.300	-1.792	0.000	2.916
CHELPG
AIM
ESP

	x	y	z
x	6.297	-1.428	0.000
y	-1.428	5.820	0.000
z	0.000	0.000	5.212

<r²>	122.585
(<r²>)^1/2	11.072

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

using model chemistry: wB97X-D/3-21G

States and conformations

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