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	hartrees
Energy at 0K	-35.172996
Energy at 298.15K	-35.180842
HF Energy	-35.172996
Nuclear repulsion energy	71.368487

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'	3296	3007	59.23	47.90	0.02	0.03
2	A'	3267	2981	16.95	106.26	0.68	0.81
3	A'	3244	2960	39.21	151.55	0.65	0.79
4	A'	3156	2880	41.55	289.09	0.03	0.06
5	A'	1642	1498	9.58	3.80	0.74	0.85
6	A'	1627	1485	9.41	20.28	0.75	0.86
7	A'	1570	1433	6.46	1.28	0.75	0.86
8	A'	1400	1277	58.93	11.31	0.70	0.82
9	A'	1303	1189	26.38	1.97	0.60	0.75
10	A'	1182	1079	18.67	8.03	0.58	0.73
11	A'	950	867	15.43	13.66	0.52	0.68
12	A'	593	541	68.33	30.40	0.32	0.49
13	A'	441	402	6.78	4.18	0.20	0.33
14	A'	350	319	4.45	3.15	0.54	0.70
15	A'	271	248	0.15	0.05	0.70	0.83
16	A"	3271	2985	23.44	40.12	0.75	0.86
17	A"	3239	2956	7.98	16.50	0.75	0.86
18	A"	3149	2874	18.67	3.45	0.75	0.86
19	A"	1625	1483	1.85	20.12	0.75	0.86
20	A"	1615	1474	2.11	8.02	0.75	0.86
21	A"	1555	1419	13.49	1.45	0.75	0.86
22	A"	1487	1357	2.98	4.32	0.75	0.86
23	A"	1248	1139	2.11	7.05	0.75	0.86
24	A"	1045	953	0.03	4.21	0.75	0.86
25	A"	1040	949	1.36	0.00	0.75	0.86
26	A"	330	301	3.17	2.08	0.75	0.86
27	A"	238	218	0.12	0.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.949	1.021	0.000
C2	0.611	-0.077	0.000
C3	0.611	-0.905	1.285
C4	0.611	-0.905	-1.285
H5	1.407	0.652	0.000
H6	1.522	-1.500	1.324
H7	1.522	-1.500	-1.324
H8	0.578	-0.270	2.161
H9	0.578	-0.270	-2.161
H10	-0.240	-1.577	1.313
H11	-0.240	-1.577	-1.313

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.9079	2.7919	2.7919	2.3847	3.7699	3.7699	2.9445	2.9445	2.9959	2.9959
C2	1.9079		1.5284	1.5284	1.0792	2.1461	2.1461	2.1703	2.1703	2.1670	2.1670
C3	2.7919	1.5284		2.5695	2.1696	1.0883	2.8263	1.0831	3.5044	1.0843	2.8147
C4	2.7919	1.5284	2.5695		2.1696	2.8263	1.0883	3.5044	1.0831	2.8147	1.0843
H5	2.3847	1.0792	2.1696	2.1696		2.5287	2.5287	2.4917	2.4917	3.0660	3.0660
H6	3.7699	2.1461	1.0883	2.8263	2.5287		2.6479	1.7621	3.8146	1.7632	3.1719
H7	3.7699	2.1461	2.8263	1.0883	2.5287	2.6479		3.8146	1.7621	3.1719	1.7632
H8	2.9445	2.1703	1.0831	3.5044	2.4917	1.7621	3.8146		4.3229	1.7597	3.8009
H9	2.9445	2.1703	3.5044	1.0831	2.4917	3.8146	1.7621	4.3229		3.8009	1.7597
H10	2.9959	2.1670	1.0843	2.8147	3.0660	1.7632	3.1719	1.7597	3.8009		2.6256
H11	2.9959	2.1670	2.8147	1.0843	3.0660	3.1719	1.7632	3.8009	1.7597	2.6256

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	108.170	Cl1	C2	C4	108.170
Cl1	C3	H5	55.768	C2	C3	H6	109.039
C2	C3	H8	111.267	C2	C3	H10	110.931
C2	C4	H7	109.039	C2	C4	H9	111.267
C2	C4	H11	110.931	C3	C2	C4	114.407
C3	C2	H5	111.457	C4	C2	H5	111.457
H6	C3	H8	108.479	H6	C3	H10	108.493
H7	C4	H9	108.479	H7	C4	H11	108.493
H8	C3	H10	108.560	H9	C4	H11	108.560

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

using model chemistry: HF/CEP-121G

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	-0.142
2	C	-0.189
3	C	-0.417
4	C	-0.417
5	H	0.184
6	H	0.150
7	H	0.150
8	H	0.176
9	H	0.176
10	H	0.165
11	H	0.165

	x	y	z	Total
	2.620	-2.074	0.000	3.341
CHELPG
AIM
ESP

	x	y	z
x	6.942	-1.567	0.000
y	-1.567	6.519	0.000
z	0.000	0.000	5.780

<r²>	92.270
(<r²>)^1/2	9.606

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

using model chemistry: HF/CEP-121G

States and conformations

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