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	hartrees
Energy at 0K	-578.299575
Energy at 298.15K	-578.307253
HF Energy	-578.190081
Nuclear repulsion energy	162.381697

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	32.86	41.33	0.30	0.46
2	A'	3157	3157	19.13	77.59	0.63	0.77
3	A'	3141	3141	7.65	165.06	0.58	0.74
4	A'	3068	3068	23.07	238.70	0.04	0.07
5	A'	1567	1567	10.84	4.87	0.68	0.81
6	A'	1553	1553	9.04	29.57	0.75	0.85
7	A'	1488	1488	6.53	3.86	0.49	0.66
8	A'	1317	1317	43.70	9.06	0.65	0.79
9	A'	1236	1236	27.04	2.54	0.73	0.84
10	A'	1113	1113	12.97	8.97	0.61	0.75
11	A'	908	908	10.99	9.63	0.67	0.80
12	A'	567	567	38.49	23.93	0.32	0.48
13	A'	425	425	3.63	2.74	0.21	0.35
14	A'	336	336	3.86	2.90	0.50	0.66
15	A'	266	266	0.21	0.05	0.59	0.74
16	A"	3173	3173	12.69	39.19	0.75	0.86
17	A"	3143	3143	4.31	14.93	0.75	0.86
18	A"	3063	3063	9.48	4.34	0.75	0.86
19	A"	1550	1550	1.33	29.24	0.75	0.86
20	A"	1541	1541	3.34	8.77	0.75	0.86
21	A"	1473	1473	12.73	7.20	0.75	0.86
22	A"	1414	1414	3.86	4.04	0.75	0.86
23	A"	1185	1185	4.63	6.25	0.75	0.86
24	A"	996	996	0.97	1.45	0.75	0.86
25	A"	988	988	1.17	1.21	0.75	0.86
26	A"	313	313	2.31	2.26	0.75	0.86
27	A"	241	241	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	0.657	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	1.305
H11	-0.242	-1.583	-1.305

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.9248	2.8011	2.8011	2.4049	3.7899	3.7899	2.9546	2.9546	3.0032	3.0032
C2	1.9248		1.5221	1.5221	1.0906	2.1483	2.1483	2.1734	2.1734	2.1666	2.1666
C3	2.8011	1.5221		2.5598	2.1734	1.0972	2.8222	1.0924	3.5040	1.0938	2.8070
C4	2.8011	1.5221	2.5598		2.1734	2.8222	1.0972	3.5040	1.0924	2.8070	1.0938
H5	2.4049	1.0906	2.1734	2.1734		2.5376	2.5376	2.4984	2.4984	3.0788	3.0788
H6	3.7899	2.1483	1.0972	2.8222	2.5376		2.6412	1.7766	3.8202	1.7774	3.1709
H7	3.7899	2.1483	2.8222	1.0972	2.5376	2.6412		3.8202	1.7766	3.1709	1.7774
H8	2.9546	2.1734	1.0924	3.5040	2.4984	1.7766	3.8202		4.3305	1.7749	3.8021
H9	2.9546	2.1734	3.5040	1.0924	2.4984	3.8202	1.7766	4.3305		3.8021	1.7749
H10	3.0032	2.1666	1.0938	2.8070	3.0788	1.7774	3.1709	1.7749	3.8021		2.6108
H11	3.0032	2.1666	2.8070	1.0938	3.0788	3.1709	1.7774	3.8021	1.7749	2.6108

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	108.142	Cl1	C2	C4	108.142
Cl1	C3	H5	56.126	C2	C3	H6	109.131
C2	C3	H8	111.407	C2	C3	H10	110.771
C2	C4	H7	109.131	C2	C4	H9	111.407
C2	C4	H11	110.771	C3	C2	C4	114.462
C3	C2	H5	111.515	C4	C2	H5	111.515
H6	C3	H8	108.466	H6	C3	H10	108.432
H7	C4	H9	108.466	H7	C4	H11	108.432
H8	C3	H10	108.558	H9	C4	H11	108.558

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

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for CH3CHClCH3 (Propane, 2-chloro-)

using model chemistry: B2PLYP=FULL/6-31G

States and conformations

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