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	hartrees
Energy at 0K	-578.524146
Energy at 298.15K	-578.531857
HF Energy	-578.524146
Nuclear repulsion energy	166.635969

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'	3142	3142	18.61	59.92	0.49	0.66
2	A'	3122	3122	32.63	94.72	0.73	0.84
3	A'	3086	3086	1.44	117.49	0.38	0.55
4	A'	3046	3046	19.58	321.40	0.01	0.02
5	A'	1501	1501	8.04	0.84	0.75	0.86
6	A'	1486	1486	11.22	6.66	0.75	0.85
7	A'	1414	1414	7.62	0.50	0.56	0.72
8	A'	1285	1285	28.94	4.54	0.59	0.74
9	A'	1185	1185	16.96	1.49	0.64	0.78
10	A'	1079	1079	15.88	3.93	0.21	0.35
11	A'	908	908	9.95	6.46	0.46	0.63
12	A'	640	640	26.38	14.27	0.17	0.30
13	A'	421	421	1.88	1.58	0.08	0.15
14	A'	338	338	1.64	1.29	0.48	0.65
15	A'	270	270	0.15	0.05	0.53	0.70
16	A"	3138	3138	11.69	37.74	0.75	0.86
17	A"	3115	3115	1.00	13.21	0.75	0.86
18	A"	3041	3041	11.13	4.80	0.75	0.86
19	A"	1479	1479	0.34	6.68	0.75	0.86
20	A"	1473	1473	2.64	2.88	0.75	0.86
21	A"	1400	1400	14.84	0.08	0.75	0.86
22	A"	1356	1356	0.55	1.77	0.75	0.86
23	A"	1158	1158	2.66	2.31	0.75	0.86
24	A"	952	952	0.05	0.67	0.75	0.86
25	A"	936	936	1.35	0.21	0.75	0.86
26	A"	325	325	1.45	1.08	0.75	0.86
27	A"	242	242	0.03	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.880	1.015	0.000
C2	0.564	-0.067	0.000
C3	0.564	-0.899	1.262
C4	0.564	-0.899	-1.262
H5	1.411	0.619	0.000
H6	1.461	-1.522	1.289
H7	1.461	-1.522	-1.289
H8	0.554	-0.269	2.151
H9	0.554	-0.269	-2.151
H10	-0.310	-1.552	1.292
H11	-0.310	-1.552	-1.292

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8048	2.7095	2.7095	2.3256	3.6852	3.6852	2.8872	2.8872	2.9304	2.9304
C2	1.8048		1.5113	1.5113	1.0904	2.1407	2.1407	2.1608	2.1608	2.1533	2.1533
C3	2.7095	1.5113		2.5244	2.1479	1.0929	2.7753	1.0893	3.4711	1.0911	2.7775
C4	2.7095	1.5113	2.5244		2.1479	2.7753	1.0929	3.4711	1.0893	2.7775	1.0911
H5	2.3256	1.0904	2.1479	2.1479		2.4991	2.4991	2.4802	2.4802	3.0567	3.0567
H6	3.6852	2.1407	1.0929	2.7753	2.4991		2.5780	1.7706	3.7719	1.7709	3.1303
H7	3.6852	2.1407	2.7753	1.0929	2.4991	2.5780		3.7719	1.7706	3.1303	1.7709
H8	2.8872	2.1608	1.0893	3.4711	2.4802	1.7706	3.7719		4.3026	1.7691	3.7748
H9	2.8872	2.1608	3.4711	1.0893	2.4802	3.7719	1.7706	4.3026		3.7748	1.7691
H10	2.9304	2.1533	1.0911	2.7775	3.0567	1.7709	3.1303	1.7691	3.7748		2.5843
H11	2.9304	2.1533	2.7775	1.0911	3.0567	3.1303	1.7709	3.7748	1.7691	2.5843

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.264	Cl1	C2	C4	109.264
Cl1	C3	H5	55.777	C2	C3	H6	109.518
C2	C3	H8	111.342	C2	C3	H10	110.632
C2	C4	H7	109.518	C2	C4	H9	111.342
C2	C4	H11	110.632	C3	C2	C4	113.265
C3	C2	H5	110.246	C4	C2	H5	110.246
H6	C3	H8	108.459	H6	C3	H10	108.356
H7	C4	H9	108.459	H7	C4	H11	108.356
H8	C3	H10	108.456	H9	C4	H11	108.456

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

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

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	-0.275
2	C	-0.253
3	C	-0.235
4	C	-0.235
5	H	0.147
6	H	0.139
7	H	0.139
8	H	0.137
9	H	0.137
10	H	0.149
11	H	0.149

	x	y	z	Total
	1.711	-1.436	0.000	2.233
CHELPG
AIM
ESP

	x	y	z
x	7.819	-1.083	0.000
y	-1.083	8.066	0.000
z	0.000	0.000	7.875

<r²>	118.964
(<r²>)^1/2	10.907

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

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

States and conformations

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