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	hartrees
Energy at 0K	-578.438422
Energy at 298.15K	-578.446174
HF Energy	-578.251643
Nuclear repulsion energy	165.587964

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'	3190	3190	25.56	56.90	0.58	0.73
2	A'	3170	3170	36.28	96.23	0.74	0.85
3	A'	3139	3139	3.97	119.00	0.43	0.61
4	A'	3088	3088	18.78	216.87	0.02	0.03
5	A'	1544	1544	6.26	2.62	0.71	0.83
6	A'	1530	1530	5.99	24.44	0.75	0.85
7	A'	1455	1455	4.32	2.89	0.57	0.73
8	A'	1323	1323	39.32	7.75	0.74	0.85
9	A'	1212	1212	15.19	1.24	0.68	0.81
10	A'	1106	1106	13.93	5.54	0.52	0.68
11	A'	912	912	10.40	8.58	0.64	0.78
12	A'	636	636	30.59	16.61	0.28	0.43
13	A'	427	427	2.13	1.40	0.18	0.31
14	A'	343	343	1.70	1.12	0.55	0.71
15	A'	279	279	0.16	0.05	0.68	0.81
16	A"	3187	3187	12.23	39.56	0.75	0.86
17	A"	3163	3163	2.45	12.62	0.75	0.86
18	A"	3084	3084	11.68	1.73	0.75	0.86
19	A"	1524	1524	0.57	22.14	0.75	0.86
20	A"	1518	1518	1.61	8.87	0.75	0.86
21	A"	1441	1441	8.23	4.53	0.75	0.86
22	A"	1387	1387	1.85	3.30	0.75	0.86
23	A"	1170	1170	2.63	4.42	0.75	0.86
24	A"	971	971	0.03	2.83	0.75	0.86
25	A"	959	959	1.32	0.17	0.75	0.86
26	A"	327	327	1.83	1.45	0.75	0.86
27	A"	250	250	0.05	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.889	1.024	0.000
C2	0.569	-0.071	0.000
C3	0.569	-0.906	1.269
C4	0.569	-0.906	-1.269
H5	1.419	0.613	0.000
H6	1.468	-1.528	1.293
H7	1.468	-1.528	-1.293
H8	0.562	-0.275	2.158
H9	0.562	-0.275	-2.158
H10	-0.304	-1.559	1.300
H11	-0.304	-1.559	-1.300

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8241	2.7324	2.7324	2.3446	3.7072	3.7072	2.9073	2.9073	2.9507	2.9507
C2	1.8241		1.5197	1.5197	1.0901	2.1455	2.1455	2.1675	2.1675	2.1607	2.1607
C3	2.7324	1.5197		2.5390	2.1539	1.0930	2.7857	1.0895	3.4849	1.0909	2.7917
C4	2.7324	1.5197	2.5390		2.1539	2.7857	1.0930	3.4849	1.0895	2.7917	1.0909
H5	2.3446	1.0901	2.1539	2.1539		2.5014	2.5014	2.4855	2.4855	3.0618	3.0618
H6	3.7072	2.1455	1.0930	2.7857	2.5014		2.5859	1.7713	3.7812	1.7722	3.1411
H7	3.7072	2.1455	2.7857	1.0930	2.5014	2.5859		3.7812	1.7713	3.1411	1.7722
H8	2.9073	2.1675	1.0895	3.4849	2.4855	1.7713	3.7812		4.3156	1.7702	3.7892
H9	2.9073	2.1675	3.4849	1.0895	2.4855	3.7812	1.7713	4.3156		3.7892	1.7702
H10	2.9507	2.1607	1.0909	2.7917	3.0618	1.7722	3.1411	1.7702	3.7892		2.6009
H11	2.9507	2.1607	2.7917	1.0909	3.0618	3.1411	1.7722	3.7892	1.7702	2.6009

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.269	Cl1	C2	C4	109.269
Cl1	C3	H5	55.844	C2	C3	H6	109.318
C2	C3	H8	111.269	C2	C3	H10	110.648
C2	C4	H7	109.318	C2	C4	H9	111.269
C2	C4	H11	110.648	C3	C2	C4	113.305
C3	C2	H5	110.157	C4	C2	H5	110.157
H6	C3	H8	108.502	H6	C3	H10	108.480
H7	C4	H9	108.502	H7	C4	H11	108.480
H8	C3	H10	108.554	H9	C4	H11	108.554

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

using model chemistry: B2PLYP/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	-0.103
2	C	-0.178
3	C	-0.307
4	C	-0.307
5	H	0.152
6	H	0.115
7	H	0.115
8	H	0.130
9	H	0.130
10	H	0.127
11	H	0.127

	x	y	z	Total
	1.749	-1.478	0.000	2.289
CHELPG
AIM
ESP

	x	y	z
x	6.432	-1.192	0.000
y	-1.192	6.396	0.001
z	0.000	0.001	5.909

<r²>	120.235
(<r²>)^1/2	10.965

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

using model chemistry: B2PLYP/6-31G**

States and conformations

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