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	hartrees
Energy at 0K	-578.425991
Energy at 298.15K	-578.433730
HF Energy	-578.425991
Nuclear repulsion energy	165.977612

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'	3180	3031	21.24	60.89	0.58	0.73
2	A'	3160	3011	32.36	100.92	0.74	0.85
3	A'	3126	2979	3.67	123.85	0.44	0.61
4	A'	3078	2934	17.70	224.31	0.02	0.03
5	A'	1533	1461	8.82	2.70	0.71	0.83
6	A'	1519	1448	8.22	25.03	0.75	0.85
7	A'	1444	1376	7.93	3.29	0.60	0.75
8	A'	1314	1253	37.71	8.29	0.74	0.85
9	A'	1203	1146	16.60	1.10	0.70	0.82
10	A'	1099	1047	18.56	5.41	0.52	0.68
11	A'	919	876	10.10	7.84	0.66	0.80
12	A'	644	614	30.53	15.47	0.27	0.43
13	A'	425	405	2.13	1.23	0.20	0.33
14	A'	341	325	1.71	0.98	0.59	0.74
15	A'	277	264	0.17	0.04	0.70	0.82
16	A"	3177	3028	10.94	42.08	0.75	0.86
17	A"	3153	3005	1.94	13.14	0.75	0.86
18	A"	3074	2930	11.36	1.96	0.75	0.86
19	A"	1511	1440	0.72	23.64	0.75	0.86
20	A"	1506	1435	2.15	8.64	0.75	0.86
21	A"	1432	1365	14.49	5.14	0.75	0.86
22	A"	1375	1311	0.90	3.08	0.75	0.86
23	A"	1173	1118	2.82	4.42	0.75	0.86
24	A"	966	920	0.00	2.65	0.75	0.86
25	A"	950	906	2.13	0.10	0.75	0.86
26	A"	326	310	1.89	1.40	0.75	0.86
27	A"	248	237	0.06	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.885	1.020	0.000
C2	0.566	-0.069	0.000
C3	0.566	-0.902	1.266
C4	0.566	-0.902	-1.266
H5	1.419	0.616	0.000
H6	1.467	-1.527	1.292
H7	1.467	-1.527	-1.292
H8	0.558	-0.271	2.159
H9	0.558	-0.271	-2.159
H10	-0.310	-1.558	1.298
H11	-0.310	-1.558	-1.298

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8140	2.7210	2.7210	2.3393	3.6997	3.6997	2.8999	2.8999	2.9433	2.9433
C2	1.8140		1.5160	1.5160	1.0938	2.1465	2.1465	2.1682	2.1682	2.1612	2.1612
C3	2.7210	1.5160		2.5323	2.1532	1.0967	2.7828	1.0933	3.4825	1.0947	2.7875
C4	2.7210	1.5160	2.5323		2.1532	2.7828	1.0967	3.4825	1.0933	2.7875	1.0947
H5	2.3393	1.0938	2.1532	2.1532		2.5028	2.5028	2.4876	2.4876	3.0662	3.0662
H6	3.6997	2.1465	1.0967	2.7828	2.5028		2.5832	1.7764	3.7826	1.7770	3.1403
H7	3.6997	2.1465	2.7828	1.0967	2.5028	2.5832		3.7826	1.7764	3.1403	1.7770
H8	2.8999	2.1682	1.0933	3.4825	2.4876	1.7764	3.7826		4.3173	1.7755	3.7890
H9	2.8999	2.1682	3.4825	1.0933	2.4876	3.7826	1.7764	4.3173		3.7890	1.7755
H10	2.9433	2.1612	1.0947	2.7875	3.0662	1.7770	3.1403	1.7755	3.7890		2.5953
H11	2.9433	2.1612	2.7875	1.0947	3.0662	3.1403	1.7770	3.7890	1.7755	2.5953

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.270	Cl1	C2	C4	109.270
Cl1	C3	H5	55.910	C2	C3	H6	109.436
C2	C3	H8	111.358	C2	C3	H10	110.710
C2	C4	H7	109.436	C2	C4	H9	111.358
C2	C4	H11	110.710	C3	C2	C4	113.266
C3	C2	H5	110.136	C4	C2	H5	110.136
H6	C3	H8	108.418	H6	C3	H10	108.365
H7	C4	H9	108.418	H7	C4	H11	108.365
H8	C3	H10	108.475	H9	C4	H11	108.475

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

using model chemistry: PBE1PBE/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	-0.084
2	C	-0.264
3	C	-0.506
4	C	-0.506
5	H	0.219
6	H	0.181
7	H	0.181
8	H	0.197
9	H	0.197
10	H	0.193
11	H	0.193

	x	y	z	Total
	1.771	-1.493	0.000	2.316
CHELPG
AIM
ESP

	x	y	z
x	6.402	-1.178	0.000
y	-1.178	6.388	0.000
z	0.000	0.000	5.917

<r²>	119.474
(<r²>)^1/2	10.930

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

using model chemistry: PBE1PBE/6-31G**

States and conformations

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