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	hartrees
Energy at 0K	-578.798336
Energy at 298.15K	-578.806014
HF Energy	-578.798336
Nuclear repulsion energy	164.848473

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'	3127	3022	40.31	51.93	0.38	0.55
2	A'	3105	3001	39.99	89.90	0.71	0.83
3	A'	3087	2983	1.74	169.90	0.52	0.68
4	A'	3037	2935	28.04	264.52	0.03	0.06
5	A'	1525	1474	9.49	1.67	0.75	0.86
6	A'	1510	1459	9.03	15.69	0.75	0.85
7	A'	1437	1389	6.67	1.37	0.70	0.83
8	A'	1303	1259	38.10	8.29	0.72	0.84
9	A'	1192	1152	18.48	1.22	0.74	0.85
10	A'	1090	1053	18.15	5.13	0.48	0.65
11	A'	889	859	11.88	7.19	0.66	0.79
12	A'	601	581	37.68	17.56	0.29	0.45
13	A'	423	409	2.78	1.51	0.21	0.35
14	A'	338	327	2.46	1.89	0.69	0.81
15	A'	271	262	0.15	0.04	0.70	0.82
16	A"	3121	3016	16.70	46.91	0.75	0.86
17	A"	3094	2990	3.91	16.92	0.75	0.86
18	A"	3031	2929	12.71	5.31	0.75	0.86
19	A"	1503	1453	0.55	18.21	0.75	0.86
20	A"	1497	1446	2.58	4.07	0.75	0.86
21	A"	1422	1374	12.94	2.19	0.75	0.86
22	A"	1370	1323	1.88	2.64	0.75	0.86
23	A"	1151	1112	3.11	3.35	0.75	0.86
24	A"	957	925	0.57	1.36	0.75	0.86
25	A"	952	920	1.15	0.47	0.75	0.86
26	A"	320	310	1.48	1.37	0.75	0.86
27	A"	242	234	0.08	0.21	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.901	1.026	0.000
C2	0.578	-0.077	0.000
C3	0.578	-0.906	1.273
C4	0.578	-0.906	-1.273
H5	1.415	0.621	0.000
H6	1.480	-1.525	1.307
H7	1.480	-1.525	-1.307
H8	0.567	-0.273	2.162
H9	0.567	-0.273	-2.162
H10	-0.291	-1.567	1.312
H11	-0.291	-1.567	-1.312

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8449	2.7460	2.7460	2.3515	3.7267	3.7267	2.9179	2.9179	2.9692	2.9692
C2	1.8449		1.5195	1.5195	1.0903	2.1496	2.1496	2.1707	2.1707	2.1669	2.1669
C3	2.7460	1.5195		2.5470	2.1575	1.0951	2.8034	1.0910	3.4932	1.0925	2.8063
C4	2.7460	1.5195	2.5470		2.1575	2.8034	1.0951	3.4932	1.0910	2.8063	1.0925
H5	2.3515	1.0903	2.1575	2.1575		2.5140	2.5140	2.4884	2.4884	3.0692	3.0692
H6	3.7267	2.1496	1.0951	2.8034	2.5140		2.6147	1.7702	3.7998	1.7719	3.1621
H7	3.7267	2.1496	2.8034	1.0951	2.5140	2.6147		3.7998	1.7702	3.1621	1.7719
H8	2.9179	2.1707	1.0910	3.4932	2.4884	1.7702	3.7998		4.3236	1.7703	3.8048
H9	2.9179	2.1707	3.4932	1.0910	2.4884	3.7998	1.7702	4.3236		3.8048	1.7703
H10	2.9692	2.1669	1.0925	2.8063	3.0692	1.7719	3.1621	1.7703	3.8048		2.6234
H11	2.9692	2.1669	2.8063	1.0925	3.0692	3.1621	1.7719	3.8048	1.7703	2.6234

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.031	Cl1	C2	C4	109.031
Cl1	C3	H5	55.767	C2	C3	H6	109.535
C2	C3	H8	111.456	C2	C3	H10	111.066
C2	C4	H7	109.535	C2	C4	H9	111.456
C2	C4	H11	111.066	C3	C2	C4	113.885
C3	C2	H5	110.444	C4	C2	H5	110.444
H6	C3	H8	108.144	H6	C3	H10	108.186
H7	C4	H9	108.144	H7	C4	H11	108.186
H8	C3	H10	108.350	H9	C4	H11	108.350

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

using model chemistry: B3LYP/6-311G*

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	-0.306
3	C	-0.585
4	C	-0.585
5	H	0.253
6	H	0.212
7	H	0.212
8	H	0.234
9	H	0.234
10	H	0.225
11	H	0.225

	x	y	z	Total
	1.895	-1.593	0.000	2.476
CHELPG
AIM
ESP

	x	y	z
x	6.993	-1.455	0.000
y	-1.455	6.981	0.000
z	0.000	0.000	6.487

<r²>	121.627
(<r²>)^1/2	11.028

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

using model chemistry: B3LYP/6-311G*

States and conformations

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