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	hartrees
Energy at 0K	-578.719243
Energy at 298.15K	-578.726917
HF Energy	-578.719243
Nuclear repulsion energy	166.569686

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'	3174	3039	18.44	57.69	0.57	0.73
2	A'	3153	3019	31.10	95.19	0.74	0.85
3	A'	3115	2983	3.18	110.73	0.43	0.60
4	A'	3068	2938	17.39	221.92	0.02	0.03
5	A'	1504	1441	5.93	2.42	0.73	0.84
6	A'	1489	1426	7.35	19.95	0.75	0.85
7	A'	1414	1354	5.09	2.39	0.55	0.71
8	A'	1283	1229	33.92	5.71	0.71	0.83
9	A'	1185	1135	17.13	0.96	0.62	0.77
10	A'	1077	1032	14.96	4.18	0.41	0.58
11	A'	911	873	9.95	7.30	0.59	0.74
12	A'	643	616	28.01	14.86	0.22	0.36
13	A'	413	396	1.80	1.08	0.12	0.22
14	A'	330	316	1.47	0.90	0.53	0.69
15	A'	269	258	0.17	0.04	0.61	0.75
16	A"	3170	3036	10.11	38.52	0.75	0.86
17	A"	3147	3014	1.25	12.29	0.75	0.86
18	A"	3064	2934	11.45	2.36	0.75	0.86
19	A"	1482	1419	0.44	16.87	0.75	0.86
20	A"	1477	1414	1.45	8.87	0.75	0.86
21	A"	1401	1342	10.50	3.17	0.75	0.86
22	A"	1355	1297	1.22	2.61	0.75	0.86
23	A"	1161	1112	2.50	3.50	0.75	0.86
24	A"	952	911	0.01	2.14	0.75	0.86
25	A"	934	894	1.33	0.11	0.75	0.86
26	A"	317	304	1.72	1.22	0.75	0.86
27	A"	241	231	0.03	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.883	1.012	0.000
C2	0.566	-0.066	0.000
C3	0.566	-0.897	1.264
C4	0.566	-0.897	-1.264
H5	1.411	0.622	0.000
H6	1.464	-1.518	1.292
H7	1.464	-1.518	-1.292
H8	0.553	-0.265	2.152
H9	0.553	-0.265	-2.152
H10	-0.307	-1.551	1.293
H11	-0.307	-1.551	-1.293

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8059	2.7096	2.7096	2.3276	3.6856	3.6856	2.8855	2.8855	2.9283	2.9283
C2	1.8059		1.5129	1.5129	1.0900	2.1416	2.1416	2.1610	2.1610	2.1538	2.1538
C3	2.7096	1.5129		2.5283	2.1495	1.0929	2.7798	1.0893	3.4738	1.0910	2.7796
C4	2.7096	1.5129	2.5283		2.1495	2.7798	1.0929	3.4738	1.0893	2.7796	1.0910
H5	2.3276	1.0900	2.1495	2.1495		2.5005	2.5005	2.4806	2.4806	3.0571	3.0571
H6	3.6856	2.1416	1.0929	2.7798	2.5005		2.5838	1.7716	3.7760	1.7715	3.1333
H7	3.6856	2.1416	2.7798	1.0929	2.5005	2.5838		3.7760	1.7716	3.1333	1.7715
H8	2.8855	2.1610	1.0893	3.4738	2.4806	1.7716	3.7760		4.3034	1.7697	3.7758
H9	2.8855	2.1610	3.4738	1.0893	2.4806	3.7760	1.7716	4.3034		3.7758	1.7697
H10	2.9283	2.1538	1.0910	2.7796	3.0571	1.7715	3.1333	1.7697	3.7758		2.5850
H11	2.9283	2.1538	2.7796	1.0910	3.0571	3.1333	1.7715	3.7758	1.7697	2.5850

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.142	Cl1	C2	C4	109.142
Cl1	C3	H5	55.816	C2	C3	H6	109.483
C2	C3	H8	111.246	C2	C3	H10	110.567
C2	C4	H7	109.483	C2	C4	H9	111.246
C2	C4	H11	110.567	C3	C2	C4	113.353
C3	C2	H5	110.281	C4	C2	H5	110.281
H6	C3	H8	108.549	H6	C3	H10	108.412
H7	C4	H9	108.549	H7	C4	H11	108.412
H8	C3	H10	108.514	H9	C4	H11	108.514

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

using model chemistry: B1B95/6-31G(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	-0.190
2	C	-0.022
3	C	-0.397
4	C	-0.397
5	H	0.146
6	H	0.134
7	H	0.134
8	H	0.149
9	H	0.149
10	H	0.146
11	H	0.146

	x	y	z	Total
	1.705	-1.434	0.000	2.228
CHELPG
AIM
ESP

	x	y	z
x	6.745	-1.107	0.000
y	-1.107	6.828	0.000
z	0.000	0.000	6.487

<r²>	118.578
(<r²>)^1/2	10.889

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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