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	hartrees
Energy at 0K	-578.703941
Energy at 298.15K	-578.711674
HF Energy	-578.703941
Nuclear repulsion energy	165.859513

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'	3160	3160	20.71	56.99	0.56	0.72
2	A'	3140	3140	35.00	93.17	0.72	0.84
3	A'	3108	3108	2.33	115.21	0.45	0.62
4	A'	3055	3055	18.29	213.68	0.01	0.03
5	A'	1513	1513	7.30	1.68	0.72	0.83
6	A'	1498	1498	7.02	20.97	0.75	0.86
7	A'	1427	1427	5.71	2.15	0.60	0.75
8	A'	1297	1297	35.89	5.69	0.71	0.83
9	A'	1194	1194	16.57	0.92	0.61	0.76
10	A'	1089	1089	14.66	4.12	0.41	0.58
11	A'	910	910	10.45	7.69	0.58	0.74
12	A'	651	651	27.22	14.72	0.22	0.36
13	A'	427	427	1.71	1.18	0.12	0.21
14	A'	343	343	1.62	1.02	0.49	0.66
15	A'	274	274	0.16	0.03	0.59	0.74
16	A"	3156	3156	11.16	39.18	0.75	0.86
17	A"	3133	3133	1.20	10.79	0.75	0.86
18	A"	3052	3052	12.84	1.67	0.75	0.86
19	A"	1490	1490	0.52	17.39	0.75	0.86
20	A"	1485	1485	1.84	8.51	0.75	0.86
21	A"	1414	1414	10.68	2.80	0.75	0.86
22	A"	1364	1364	0.99	2.63	0.75	0.86
23	A"	1159	1159	2.68	3.49	0.75	0.86
24	A"	960	960	0.05	2.13	0.75	0.86
25	A"	947	947	1.31	0.20	0.75	0.86
26	A"	327	327	1.64	1.22	0.75	0.86
27	A"	242	242	0.02	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.884	1.022	0.000
C2	0.566	-0.068	0.000
C3	0.566	-0.905	1.269
C4	0.566	-0.905	-1.269
H5	1.416	0.616	0.000
H6	1.466	-1.528	1.290
H7	1.466	-1.528	-1.290
H8	0.559	-0.274	2.159
H9	0.559	-0.274	-2.159
H10	-0.309	-1.560	1.298
H11	-0.309	-1.560	-1.298

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8142	2.7248	2.7248	2.3360	3.7004	3.7004	2.9023	2.9023	2.9465	2.9465
C2	1.8142		1.5196	1.5196	1.0917	2.1465	2.1465	2.1691	2.1691	2.1624	2.1624
C3	2.7248	1.5196		2.5371	2.1555	1.0952	2.7835	1.0918	3.4855	1.0936	2.7896
C4	2.7248	1.5196	2.5371		2.1555	2.7835	1.0952	3.4855	1.0918	2.7896	1.0936
H5	2.3360	1.0917	2.1555	2.1555		2.5035	2.5035	2.4881	2.4881	3.0657	3.0657
H6	3.7004	2.1465	1.0952	2.7835	2.5035		2.5809	1.7756	3.7814	1.7755	3.1389
H7	3.7004	2.1465	2.7835	1.0952	2.5035	2.5809		3.7814	1.7756	3.1389	1.7755
H8	2.9023	2.1691	1.0918	3.4855	2.4881	1.7756	3.7814		4.3187	1.7747	3.7896
H9	2.9023	2.1691	3.4855	1.0918	2.4881	3.7814	1.7756	4.3187		3.7896	1.7747
H10	2.9465	2.1624	1.0936	2.7896	3.0657	1.7755	3.1389	1.7747	3.7896		2.5960
H11	2.9465	2.1624	2.7896	1.0936	3.0657	3.1389	1.7755	3.7896	1.7747	2.5960

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.321	Cl1	C2	C4	109.321
Cl1	C3	H5	55.734	C2	C3	H6	109.279
C2	C3	H8	111.276	C2	C3	H10	110.629
C2	C4	H7	109.279	C2	C4	H9	111.276
C2	C4	H11	110.629	C3	C2	C4	113.191
C3	C2	H5	110.193	C4	C2	H5	110.193
H6	C3	H8	108.558	H6	C3	H10	108.422
H7	C4	H9	108.558	H7	C4	H11	108.422
H8	C3	H10	108.606	H9	C4	H11	108.606

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

using model chemistry: wB97X-D/6-31G(2df,p)

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	-0.199
2	C	-0.021
3	C	-0.419
4	C	-0.419
5	H	0.154
6	H	0.142
7	H	0.142
8	H	0.157
9	H	0.157
10	H	0.153
11	H	0.153

	x	y	z	Total
	1.743	-1.478	0.000	2.286
CHELPG
AIM
ESP

	x	y	z
x	6.772	-1.098	0.000
y	-1.098	6.849	0.000
z	0.000	0.000	6.467

<r²>	119.546
(<r²>)^1/2	10.934

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

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

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