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	hartrees
Energy at 0K	-578.598704
Energy at 298.15K	-578.606203
HF Energy	-578.598704
Nuclear repulsion energy	160.571056

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'	3082	3059	38.76	48.86	0.36	0.53
2	A'	3053	3030	23.29	71.23	0.67	0.80
3	A'	3037	3014	6.45	181.07	0.49	0.66
4	A'	2969	2946	29.70	273.25	0.06	0.11
5	A'	1513	1502	9.20	5.57	0.68	0.81
6	A'	1496	1484	8.34	30.09	0.74	0.85
7	A'	1428	1417	4.93	6.41	0.39	0.56
8	A'	1250	1241	39.80	8.30	0.65	0.79
9	A'	1180	1171	33.25	3.20	0.68	0.81
10	A'	1060	1052	12.29	9.75	0.63	0.78
11	A'	862	856	12.07	7.91	0.71	0.83
12	A'	523	519	37.74	21.41	0.30	0.47
13	A'	409	405	4.99	3.14	0.20	0.33
14	A'	320	317	6.07	3.81	0.49	0.65
15	A'	254	252	0.35	0.08	0.49	0.66
16	A"	3074	3051	14.68	41.76	0.75	0.86
17	A"	3039	3016	6.82	17.10	0.75	0.86
18	A"	2962	2940	8.62	11.76	0.75	0.86
19	A"	1495	1484	0.98	31.19	0.75	0.86
20	A"	1483	1472	2.61	8.90	0.75	0.86
21	A"	1413	1402	9.98	10.33	0.75	0.86
22	A"	1357	1346	6.84	4.79	0.75	0.86
23	A"	1132	1123	6.72	6.46	0.75	0.86
24	A"	956	949	2.13	0.32	0.75	0.86
25	A"	943	936	0.02	1.37	0.75	0.86
26	A"	298	295	2.49	2.33	0.75	0.86
27	A"	231	229	0.14	0.15	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.979	1.034	0.000
C2	0.631	-0.090	0.000
C3	0.631	-0.912	1.291
C4	0.631	-0.912	-1.291
H5	1.427	0.669	0.000
H6	1.561	-1.510	1.339
H7	1.561	-1.510	-1.339
H8	0.590	-0.266	2.181
H9	0.590	-0.266	-2.181
H10	-0.226	-1.604	1.319
H11	-0.226	-1.604	-1.319

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.9632	2.8364	2.8364	2.4328	3.8357	3.8357	2.9848	2.9848	3.0440	3.0440
C2	1.9632		1.5307	1.5307	1.0993	2.1619	2.1619	2.1887	2.1887	2.1836	2.1836
C3	2.8364	1.5307		2.5823	2.1908	1.1065	2.8528	1.1003	3.5321	1.1019	2.8333
C4	2.8364	1.5307	2.5823		2.1908	2.8528	1.1065	3.5321	1.1003	2.8333	1.1019
H5	2.4328	1.0993	2.1908	2.1908		2.5609	2.5609	2.5163	2.5163	3.1045	3.1045
H6	3.8357	2.1619	1.1065	2.8528	2.5609		2.6776	1.7885	3.8573	1.7894	3.2042
H7	3.8357	2.1619	2.8528	1.1065	2.5609	2.6776		3.8573	1.7885	3.2042	1.7894
H8	2.9848	2.1887	1.1003	3.5321	2.5163	1.7885	3.8573		4.3623	1.7883	3.8352
H9	2.9848	2.1887	3.5321	1.1003	2.5163	3.8573	1.7885	4.3623		3.8352	1.7883
H10	3.0440	2.1836	1.1019	2.8333	3.1045	1.7894	3.2042	1.7883	3.8352		2.6386
H11	3.0440	2.1836	2.8333	1.1019	3.1045	3.2042	1.7894	3.8352	1.7883	2.6386

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	107.905	Cl1	C2	C4	107.905
Cl1	C3	H5	56.130	C2	C3	H6	109.060
C2	C3	H8	111.531	C2	C3	H10	111.033
C2	C4	H7	109.060	C2	C4	H9	111.531
C2	C4	H11	111.033	C3	C2	C4	115.021
C3	C2	H5	111.763	C4	C2	H5	111.763
H6	C3	H8	108.278	H6	C3	H10	108.245
H7	C4	H9	108.278	H7	C4	H11	108.245
H8	C3	H10	108.598	H9	C4	H11	108.598

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

using model chemistry: BLYP/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	-0.119
2	C	-0.213
3	C	-0.348
4	C	-0.348
5	H	0.170
6	H	0.132
7	H	0.132
8	H	0.149
9	H	0.149
10	H	0.147
11	H	0.147

	x	y	z	Total
	2.298	-1.842	0.000	2.945
CHELPG
AIM
ESP

	x	y	z
x	6.829	-1.645	0.000
y	-1.645	6.534	0.000
z	0.000	0.000	5.816

<r²>	126.935
(<r²>)^1/2	11.267

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

using model chemistry: BLYP/6-31G

States and conformations

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