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	hartrees
Energy at 0K	-578.425991
Energy at 298.15K	-578.433713
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	3022	21.24	60.89	0.58	0.73
2	A'	3160	3003	32.36	100.92	0.74	0.85
3	A'	3126	2970	3.67	123.85	0.44	0.61
4	A'	3078	2925	17.70	224.31	0.02	0.03
5	A'	1533	1457	8.82	2.70	0.71	0.83
6	A'	1519	1444	8.22	25.03	0.75	0.85
7	A'	1444	1372	7.93	3.29	0.60	0.75
8	A'	1314	1249	37.71	8.29	0.74	0.85
9	A'	1203	1143	16.60	1.10	0.70	0.82
10	A'	1099	1044	18.56	5.41	0.52	0.68
11	A'	919	873	10.10	7.84	0.66	0.80
12	A'	644	612	30.53	15.47	0.27	0.43
13	A'	425	404	2.13	1.23	0.20	0.33
14	A'	341	324	1.71	0.98	0.59	0.74
15	A'	277	263	0.17	0.04	0.70	0.82
16	A"	3177	3019	10.94	42.08	0.75	0.86
17	A"	3153	2997	1.94	13.14	0.75	0.86
18	A"	3074	2921	11.36	1.96	0.75	0.86
19	A"	1511	1436	0.72	23.64	0.75	0.86
20	A"	1506	1431	2.15	8.64	0.75	0.86
21	A"	1432	1361	14.49	5.14	0.75	0.86
22	A"	1375	1307	0.90	3.08	0.75	0.86
23	A"	1173	1115	2.82	4.42	0.75	0.86
24	A"	966	918	0.00	2.65	0.75	0.86
25	A"	950	903	2.13	0.10	0.75	0.86
26	A"	326	309	1.89	1.40	0.75	0.86
27	A"	248	236	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-)