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	hartrees
Energy at 0K	-578.370296
Energy at 298.15K	-578.377882
HF Energy	-578.370296
Nuclear repulsion energy	164.528190

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'	3092	3049	20.28	65.91	0.59	0.74
2	A'	3069	3027	30.99	106.21	0.75	0.86
3	A'	3028	2987	5.33	119.75	0.40	0.58
4	A'	2988	2947	18.39	250.19	0.02	0.04
5	A'	1472	1452	6.99	3.30	0.72	0.84
6	A'	1456	1436	7.28	24.91	0.74	0.85
7	A'	1380	1361	5.93	4.61	0.48	0.65
8	A'	1248	1231	34.82	8.31	0.74	0.85
9	A'	1152	1136	18.93	1.37	0.74	0.85
10	A'	1049	1035	17.40	5.88	0.52	0.69
11	A'	878	866	10.52	7.07	0.68	0.81
12	A'	600	592	30.78	15.94	0.27	0.43
13	A'	411	405	2.52	1.34	0.19	0.32
14	A'	329	325	2.37	1.32	0.57	0.72
15	A'	268	264	0.24	0.05	0.62	0.77
16	A"	3089	3047	10.76	42.75	0.75	0.86
17	A"	3064	3022	2.33	15.35	0.75	0.86
18	A"	2984	2943	10.93	3.73	0.75	0.86
19	A"	1449	1430	0.54	24.39	0.75	0.86
20	A"	1442	1423	1.58	8.76	0.75	0.86
21	A"	1366	1348	12.69	7.24	0.75	0.86
22	A"	1318	1300	2.00	2.94	0.75	0.86
23	A"	1127	1112	3.90	4.15	0.75	0.86
24	A"	925	912	0.15	1.98	0.75	0.86
25	A"	914	901	1.77	0.23	0.75	0.86
26	A"	313	309	1.97	1.57	0.75	0.86
27	A"	242	238	0.07	0.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.898	1.029	0.000
C2	0.575	-0.074	0.000
C3	0.575	-0.909	1.275
C4	0.575	-0.909	-1.275
H5	1.427	0.625	0.000
H6	1.485	-1.533	1.303
H7	1.485	-1.533	-1.303
H8	0.564	-0.272	2.172
H9	0.564	-0.272	-2.172
H10	-0.302	-1.574	1.307
H11	-0.302	-1.574	-1.307

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8403	2.7474	2.7474	2.3595	3.7335	3.7335	2.9236	2.9236	2.9727	2.9727
C2	1.8403		1.5237	1.5237	1.1018	2.1574	2.1574	2.1812	2.1812	2.1743	2.1743
C3	2.7474	1.5237		2.5502	2.1685	1.1039	2.8046	1.1000	3.5056	1.1016	2.8074
C4	2.7474	1.5237	2.5502		2.1685	2.8046	1.1039	3.5056	1.1000	2.8074	1.1016
H5	2.3595	1.1018	2.1685	2.1685		2.5218	2.5218	2.5035	2.5035	3.0875	3.0875
H6	3.7335	2.1574	1.1039	2.8046	2.5218		2.6066	1.7870	3.8102	1.7875	3.1640
H7	3.7335	2.1574	2.8046	1.1039	2.5218	2.6066		3.8102	1.7870	3.1640	1.7875
H8	2.9236	2.1812	1.1000	3.5056	2.5035	1.7870	3.8102		4.3444	1.7868	3.8147
H9	2.9236	2.1812	3.5056	1.1000	2.5035	3.8102	1.7870	4.3444		3.8147	1.7868
H10	2.9727	2.1743	1.1016	2.8074	3.0875	1.7875	3.1640	1.7868	3.8147		2.6147
H11	2.9727	2.1743	2.8074	1.1016	3.0875	3.1640	1.7875	3.8147	1.7868	2.6147

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.155	Cl1	C2	C4	109.155
Cl1	C3	H5	55.881	C2	C3	H6	109.342
C2	C3	H8	111.456	C2	C3	H10	110.803
C2	C4	H7	109.342	C2	C4	H9	111.456
C2	C4	H11	110.803	C3	C2	C4	113.614
C3	C2	H5	110.329	C4	C2	H5	110.329
H6	C3	H8	108.358	H6	C3	H10	108.289
H7	C4	H9	108.358	H7	C4	H11	108.289
H8	C3	H10	108.506	H9	C4	H11	108.506

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

using model chemistry: PBEPBE/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	-0.092
2	C	-0.216
3	C	-0.344
4	C	-0.344
5	H	0.167
6	H	0.129
7	H	0.129
8	H	0.143
9	H	0.143
10	H	0.142
11	H	0.142

	x	y	z	Total
	1.759	-1.500	0.000	2.312
CHELPG
AIM
ESP

	x	y	z
x	6.651	-1.264	0.000
y	-1.264	6.690	0.000
z	0.000	0.000	6.243

<r²>	121.268
(<r²>)^1/2	11.012

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

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

States and conformations

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