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	hartrees
Energy at 0K	-578.374353
Energy at 298.15K	-578.381910
HF Energy	-578.374353
Nuclear repulsion energy	164.898650

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	3050	17.86	60.95	0.59	0.74
2	A'	3059	3028	28.62	100.62	0.75	0.86
3	A'	3016	2985	4.35	110.95	0.40	0.57
4	A'	2979	2948	18.13	239.22	0.02	0.04
5	A'	1456	1441	5.59	2.69	0.73	0.85
6	A'	1440	1425	7.03	21.04	0.74	0.85
7	A'	1364	1350	4.38	3.61	0.43	0.60
8	A'	1234	1221	31.61	6.01	0.70	0.83
9	A'	1144	1132	19.22	1.10	0.72	0.84
10	A'	1040	1029	14.79	4.54	0.43	0.60
11	A'	877	868	10.32	6.50	0.62	0.77
12	A'	609	603	27.44	14.94	0.22	0.36
13	A'	406	402	2.05	1.21	0.12	0.21
14	A'	324	321	2.00	1.14	0.51	0.68
15	A'	261	258	0.20	0.04	0.53	0.69
16	A"	3079	3047	9.69	39.49	0.75	0.86
17	A"	3054	3022	1.74	14.29	0.75	0.86
18	A"	2975	2944	10.94	4.25	0.75	0.86
19	A"	1433	1418	0.33	18.88	0.75	0.86
20	A"	1427	1412	1.39	8.59	0.75	0.86
21	A"	1348	1334	10.31	5.13	0.75	0.86
22	A"	1308	1295	2.36	2.54	0.75	0.86
23	A"	1123	1111	3.52	3.13	0.75	0.86
24	A"	919	909	0.18	1.66	0.75	0.86
25	A"	906	896	1.19	0.22	0.75	0.86
26	A"	311	307	1.67	1.34	0.75	0.86
27	A"	234	232	0.03	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.893	1.024	0.000
C2	0.572	-0.072	0.000
C3	0.572	-0.906	1.275
C4	0.572	-0.906	-1.275
H5	1.423	0.627	0.000
H6	1.482	-1.530	1.305
H7	1.482	-1.530	-1.305
H8	0.558	-0.268	2.171
H9	0.558	-0.268	-2.171
H10	-0.305	-1.571	1.306
H11	-0.305	-1.571	-1.306

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8299	2.7383	2.7383	2.3502	3.7242	3.7242	2.9141	2.9141	2.9646	2.9646
C2	1.8299		1.5235	1.5235	1.1013	2.1580	2.1580	2.1799	2.1799	2.1735	2.1735
C3	2.7383	1.5235		2.5499	2.1678	1.1038	2.8057	1.0998	3.5045	1.1015	2.8063
C4	2.7383	1.5235	2.5499		2.1678	2.8057	1.1038	3.5045	1.0998	2.8063	1.1015
H5	2.3502	1.1013	2.1678	2.1678		2.5218	2.5218	2.5025	2.5025	3.0864	3.0864
H6	3.7242	2.1580	1.1038	2.8057	2.5218		2.6093	1.7876	3.8112	1.7875	3.1643
H7	3.7242	2.1580	2.8057	1.1038	2.5218	2.6093		3.8112	1.7876	3.1643	1.7875
H8	2.9141	2.1799	1.0998	3.5045	2.5025	1.7876	3.8112		4.3420	1.7863	3.8125
H9	2.9141	2.1799	3.5045	1.0998	2.5025	3.8112	1.7876	4.3420		3.8125	1.7863
H10	2.9646	2.1735	1.1015	2.8063	3.0864	1.7875	3.1643	1.7863	3.8125		2.6128
H11	2.9646	2.1735	2.8063	1.1015	3.0864	3.1643	1.7875	3.8125	1.7863	2.6128

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.146	Cl1	C2	C4	109.146
Cl1	C3	H5	55.793	C2	C3	H6	109.403
C2	C3	H8	111.378	C2	C3	H10	110.761
C2	C4	H7	109.403	C2	C4	H9	111.378
C2	C4	H11	110.761	C3	C2	C4	113.618
C3	C2	H5	110.327	C4	C2	H5	110.327
H6	C3	H8	108.433	H6	C3	H10	108.302
H7	C4	H9	108.433	H7	C4	H11	108.302
H8	C3	H10	108.482	H9	C4	H11	108.482

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

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

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	-0.191
2	C	0.000
3	C	-0.399
4	C	-0.399
5	H	0.140
6	H	0.133
7	H	0.133
8	H	0.147
9	H	0.147
10	H	0.145
11	H	0.145

	x	y	z	Total
	1.699	-1.446	0.000	2.231
CHELPG
AIM
ESP

	x	y	z
x	6.939	-1.182	0.000
y	-1.182	7.077	0.000
z	0.000	0.000	6.735

<r²>	120.716
(<r²>)^1/2	10.987

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

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

States and conformations

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