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	hartrees
Energy at 0K	-578.813116
Energy at 298.15K	-578.820795
HF Energy	-578.813116
Nuclear repulsion energy	164.858400

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	3019	29.32	54.21	0.36	0.53
2	A'	3105	2997	31.88	80.75	0.72	0.84
3	A'	3086	2979	1.60	166.97	0.48	0.65
4	A'	3035	2930	24.19	311.54	0.02	0.04
5	A'	1510	1458	7.90	1.69	0.73	0.84
6	A'	1496	1444	9.15	13.10	0.73	0.85
7	A'	1429	1380	6.25	1.07	0.59	0.74
8	A'	1289	1244	35.04	7.45	0.73	0.85
9	A'	1188	1147	19.49	1.07	0.70	0.82
10	A'	1083	1045	14.29	4.97	0.45	0.62
11	A'	887	856	11.88	7.95	0.60	0.75
12	A'	601	580	34.70	17.84	0.31	0.48
13	A'	422	408	2.85	1.56	0.15	0.27
14	A'	337	325	2.37	1.83	0.63	0.78
15	A'	269	259	0.17	0.05	0.69	0.82
16	A"	3121	3013	13.91	43.61	0.75	0.86
17	A"	3094	2987	3.16	14.08	0.75	0.86
18	A"	3030	2925	10.49	5.08	0.75	0.86
19	A"	1490	1439	0.35	14.28	0.75	0.86
20	A"	1483	1432	2.27	4.18	0.75	0.86
21	A"	1413	1364	11.69	1.10	0.75	0.86
22	A"	1367	1320	2.08	3.12	0.75	0.86
23	A"	1147	1107	3.65	3.42	0.75	0.86
24	A"	955	922	0.98	1.29	0.75	0.86
25	A"	949	916	0.36	0.55	0.75	0.86
26	A"	320	309	1.97	1.52	0.75	0.86
27	A"	240	232	0.03	0.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.903	1.027	0.000
C2	0.579	-0.079	0.000
C3	0.579	-0.907	1.272
C4	0.579	-0.907	-1.272
H5	1.415	0.618	0.000
H6	1.481	-1.524	1.303
H7	1.481	-1.524	-1.303
H8	0.567	-0.273	2.158
H9	0.567	-0.273	-2.158
H10	-0.289	-1.567	1.307
H11	-0.289	-1.567	-1.307

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8492	2.7483	2.7483	2.3537	3.7270	3.7270	2.9170	2.9170	2.9690	2.9690
C2	1.8492		1.5173	1.5173	1.0887	2.1445	2.1445	2.1668	2.1668	2.1624	2.1624
C3	2.7483	1.5173		2.5434	2.1544	1.0939	2.7969	1.0897	3.4879	1.0913	2.8000
C4	2.7483	1.5173	2.5434		2.1544	2.7969	1.0939	3.4879	1.0897	2.8000	1.0913
H5	2.3537	1.0887	2.1544	2.1544		2.5079	2.5079	2.4839	2.4839	3.0639	3.0639
H6	3.7270	2.1445	1.0939	2.7969	2.5079		2.6052	1.7700	3.7917	1.7713	3.1540
H7	3.7270	2.1445	2.7969	1.0939	2.5079	2.6052		3.7917	1.7700	3.1540	1.7713
H8	2.9170	2.1668	1.0897	3.4879	2.4839	1.7700	3.7917		4.3161	1.7698	3.7967
H9	2.9170	2.1668	3.4879	1.0897	2.4839	3.7917	1.7700	4.3161		3.7967	1.7698
H10	2.9690	2.1624	1.0913	2.8000	3.0639	1.7713	3.1540	1.7698	3.7967		2.6141
H11	2.9690	2.1624	2.8000	1.0913	3.0639	3.1540	1.7713	3.7967	1.7698	2.6141

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.045	Cl1	C2	C4	109.045
Cl1	C3	H5	55.810	C2	C3	H6	109.354
C2	C3	H8	111.376	C2	C3	H10	110.928
C2	C4	H7	109.354	C2	C4	H9	111.376
C2	C4	H11	110.928	C3	C2	C4	113.889
C3	C2	H5	110.446	C4	C2	H5	110.446
H6	C3	H8	108.305	H6	C3	H10	108.306
H7	C4	H9	108.305	H7	C4	H11	108.306
H8	C3	H10	108.485	H9	C4	H11	108.485

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

using model chemistry: B3LYP/TZVP

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	-0.169
2	C	-0.071
3	C	-0.335
4	C	-0.335
5	H	0.158
6	H	0.112
7	H	0.112
8	H	0.139
9	H	0.139
10	H	0.125
11	H	0.125

	x	y	z	Total
	1.823	-1.511	0.000	2.367
CHELPG
AIM
ESP

	x	y	z
x	7.300	-1.264	0.000
y	-1.264	7.340	0.000
z	0.000	0.000	6.935

<r²>	121.447
(<r²>)^1/2	11.020

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

using model chemistry: B3LYP/TZVP

States and conformations

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