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	hartrees
Energy at 0K	-578.297530
Energy at 298.15K	-578.305207
HF Energy	-578.190076
Nuclear repulsion energy	162.372400

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'	3181	3181	32.91	41.34	0.30	0.46
2	A'	3157	3157	19.15	77.60	0.63	0.77
3	A'	3141	3141	7.66	165.09	0.58	0.74
4	A'	3068	3068	23.09	238.70	0.04	0.07
5	A'	1567	1567	10.83	4.88	0.68	0.81
6	A'	1553	1553	9.03	29.57	0.75	0.85
7	A'	1488	1488	6.51	3.85	0.49	0.66
8	A'	1317	1317	43.76	9.06	0.65	0.79
9	A'	1236	1236	26.97	2.54	0.73	0.84
10	A'	1113	1113	13.00	8.96	0.61	0.75
11	A'	908	908	11.00	9.64	0.67	0.80
12	A'	567	567	38.51	23.92	0.32	0.48
13	A'	425	425	3.64	2.74	0.21	0.35
14	A'	336	336	3.87	2.90	0.50	0.66
15	A'	266	266	0.21	0.05	0.59	0.74
16	A"	3172	3172	12.71	39.21	0.75	0.86
17	A"	3142	3142	4.33	14.92	0.75	0.86
18	A"	3063	3063	9.48	4.33	0.75	0.86
19	A"	1550	1550	1.33	29.23	0.75	0.86
20	A"	1541	1541	3.33	8.79	0.75	0.86
21	A"	1472	1472	12.71	7.19	0.75	0.86
22	A"	1414	1414	3.87	4.04	0.75	0.86
23	A"	1185	1185	4.63	6.25	0.75	0.86
24	A"	996	996	0.97	1.46	0.75	0.86
25	A"	988	988	1.18	1.20	0.75	0.86
26	A"	313	313	2.32	2.26	0.75	0.86
27	A"	240	240	0.09	0.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.957	1.025	0.000
C2	0.617	-0.082	0.000
C3	0.617	-0.906	1.280
C4	0.617	-0.906	-1.280
H5	1.419	0.656	0.000
H6	1.534	-1.507	1.321
H7	1.534	-1.507	-1.321
H8	0.583	-0.267	2.165
H9	0.583	-0.267	-2.165
H10	-0.242	-1.583	1.306
H11	-0.242	-1.583	-1.306

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.9249	2.8013	2.8013	2.4050	3.7901	3.7901	2.9548	2.9548	3.0035	3.0035
C2	1.9249		1.5222	1.5222	1.0906	2.1484	2.1484	2.1735	2.1735	2.1667	2.1667
C3	2.8013	1.5222		2.5600	2.1735	1.0972	2.8222	1.0924	3.5043	1.0938	2.8073
C4	2.8013	1.5222	2.5600		2.1735	2.8222	1.0972	3.5043	1.0924	2.8073	1.0938
H5	2.4050	1.0906	2.1735	2.1735		2.5376	2.5376	2.4984	2.4984	3.0789	3.0789
H6	3.7901	2.1484	1.0972	2.8222	2.5376		2.6411	1.7767	3.8203	1.7775	3.1711
H7	3.7901	2.1484	2.8222	1.0972	2.5376	2.6411		3.8203	1.7767	3.1711	1.7775
H8	2.9548	2.1735	1.0924	3.5043	2.4984	1.7767	3.8203		4.3308	1.7750	3.8025
H9	2.9548	2.1735	3.5043	1.0924	2.4984	3.8203	1.7767	4.3308		3.8025	1.7750
H10	3.0035	2.1667	1.0938	2.8073	3.0789	1.7775	3.1711	1.7750	3.8025		2.6111
H11	3.0035	2.1667	2.8073	1.0938	3.0789	3.1711	1.7775	3.8025	1.7750	2.6111

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	108.147	Cl1	C2	C4	108.147
Cl1	C3	H5	56.123	C2	C3	H6	109.126
C2	C3	H8	111.406	C2	C3	H10	110.771
C2	C4	H7	109.126	C2	C4	H9	111.406
C2	C4	H11	110.771	C3	C2	C4	114.463
C3	C2	H5	111.510	C4	C2	H5	111.510
H6	C3	H8	108.468	H6	C3	H10	108.434
H7	C4	H9	108.468	H7	C4	H11	108.434
H8	C3	H10	108.561	H9	C4	H11	108.561

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

using model chemistry: B2PLYP/6-31G

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	-0.100
2	C	-0.262
3	C	-0.393
4	C	-0.393
5	H	0.193
6	H	0.148
7	H	0.148
8	H	0.166
9	H	0.166
10	H	0.163
11	H	0.163

	x	y	z	Total
	2.264	-1.809	0.000	2.898
CHELPG
AIM
ESP

	x	y	z
x	6.623	-1.546	0.000
y	-1.546	6.269	0.001
z	0.000	0.001	5.507

<r²>	124.706
(<r²>)^1/2	11.167

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

using model chemistry: B2PLYP/6-31G

States and conformations

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