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	hartrees
Energy at 0K	-578.506547
Energy at 298.15K	-578.514221
HF Energy	-578.506547
Nuclear repulsion energy	166.465537

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'	3145	3145	18.58	58.70	0.46	0.63
2	A'	3125	3125	30.43	92.84	0.73	0.84
3	A'	3093	3093	1.01	125.10	0.38	0.55
4	A'	3049	3049	19.52	344.63	0.01	0.02
5	A'	1498	1498	7.66	0.76	0.74	0.85
6	A'	1483	1483	10.53	6.52	0.74	0.85
7	A'	1411	1411	7.62	0.67	0.42	0.59
8	A'	1282	1282	29.36	5.27	0.53	0.69
9	A'	1185	1185	17.55	1.73	0.65	0.79
10	A'	1078	1078	16.09	4.20	0.21	0.34
11	A'	909	909	9.97	6.34	0.47	0.64
12	A'	637	637	27.08	15.90	0.16	0.28
13	A'	419	419	1.89	1.61	0.07	0.13
14	A'	335	335	1.73	1.30	0.45	0.62
15	A'	266	266	0.15	0.05	0.51	0.67
16	A"	3142	3142	10.87	37.11	0.75	0.86
17	A"	3118	3118	1.19	13.56	0.75	0.86
18	A"	3044	3044	10.80	4.95	0.75	0.86
19	A"	1476	1476	0.23	6.89	0.75	0.86
20	A"	1470	1470	2.39	2.55	0.75	0.86
21	A"	1399	1399	15.34	0.09	0.75	0.86
22	A"	1356	1356	0.42	1.84	0.75	0.86
23	A"	1160	1160	2.57	2.31	0.75	0.86
24	A"	953	953	0.04	0.58	0.75	0.86
25	A"	936	936	1.28	0.19	0.75	0.86
26	A"	321	321	1.54	1.04	0.75	0.86
27	A"	239	239	0.02	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.884	1.015	0.000
C2	0.566	-0.070	0.000
C3	0.566	-0.898	1.263
C4	0.566	-0.898	-1.263
H5	1.411	0.619	0.000
H6	1.465	-1.520	1.291
H7	1.465	-1.520	-1.291
H8	0.555	-0.267	2.151
H9	0.555	-0.267	-2.151
H10	-0.306	-1.554	1.294
H11	-0.306	-1.554	-1.294

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8110	2.7129	2.7129	2.3285	3.6894	3.6894	2.8884	2.8884	2.9339	2.9339
C2	1.8110		1.5105	1.5105	1.0901	2.1395	2.1395	2.1601	2.1601	2.1532	2.1532
C3	2.7129	1.5105		2.5260	2.1475	1.0933	2.7778	1.0896	3.4719	1.0913	2.7798
C4	2.7129	1.5105	2.5260		2.1475	2.7778	1.0933	3.4719	1.0896	2.7798	1.0913
H5	2.3285	1.0901	2.1475	2.1475		2.4991	2.4991	2.4787	2.4787	3.0566	3.0566
H6	3.6894	2.1395	1.0933	2.7778	2.4991		2.5814	1.7713	3.7740	1.7714	3.1333
H7	3.6894	2.1395	2.7778	1.0933	2.4991	2.5814		3.7740	1.7713	3.1333	1.7714
H8	2.8884	2.1601	1.0896	3.4719	2.4787	1.7713	3.7740		4.3020	1.7698	3.7768
H9	2.8884	2.1601	3.4719	1.0896	2.4787	3.7740	1.7713	4.3020		3.7768	1.7698
H10	2.9339	2.1532	1.0913	2.7798	3.0566	1.7714	3.1333	1.7698	3.7768		2.5877
H11	2.9339	2.1532	2.7798	1.0913	3.0566	3.1333	1.7714	3.7768	1.7698	2.5877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.191	Cl1	C2	C4	109.191
Cl1	C3	H5	55.800	C2	C3	H6	109.461
C2	C3	H8	111.323	C2	C3	H10	110.670
C2	C4	H7	109.461	C2	C4	H9	111.323
C2	C4	H11	110.670	C3	C2	C4	113.468
C3	C2	H5	110.284	C4	C2	H5	110.284
H6	C3	H8	108.471	H6	C3	H10	108.354
H7	C4	H9	108.471	H7	C4	H11	108.354
H8	C3	H10	108.484	H9	C4	H11	108.484

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

using model chemistry: PBE1PBE/daug-cc-pVTZ

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	-0.992
2	C	0.987
3	C	-1.106
4	C	-1.106
5	H	0.427
6	H	0.272
7	H	0.272
8	H	0.301
9	H	0.301
10	H	0.322
11	H	0.322

	x	y	z	Total
	1.735	-1.445	0.000	2.258
CHELPG
AIM
ESP

	x	y	z
x	7.970	-1.072	0.000
y	-1.072	8.216	0.000
z	0.000	0.000	8.025

<r²>	119.154
(<r²>)^1/2	10.916

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

using model chemistry: PBE1PBE/daug-cc-pVTZ

States and conformations

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