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	hartrees
Energy at 0K	-571.934195
Energy at 298.15K	-571.941646
HF Energy	-571.876312
Nuclear repulsion energy	162.660940

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'	3543	3543	0.23	31.52	0.73	0.85
2	A'	3529	3529	0.14	54.28	0.75	0.86
3	A'	3421	3421	1.36	38.35	0.39	0.56
4	A'	3357	3357	0.41	81.74	0.01	0.02
5	A'	1703	1703	3.31	6.92	0.75	0.86
6	A'	1694	1694	3.80	21.33	0.75	0.86
7	A'	1594	1594	0.66	3.86	0.46	0.63
8	A'	1411	1411	43.73	6.44	0.59	0.74
9	A'	1302	1302	14.95	2.97	0.72	0.84
10	A'	1182	1182	13.53	5.62	0.63	0.77
11	A'	986	986	4.83	9.61	0.71	0.83
12	A'	730	730	12.33	14.05	0.22	0.36
13	A'	432	432	1.06	1.24	0.28	0.44
14	A'	335	335	1.17	0.85	0.58	0.74
15	A'	240	240	0.09	0.03	0.68	0.81
16	A"	3541	3541	0.02	14.83	0.75	0.86
17	A"	3528	3528	0.11	7.85	0.75	0.86
18	A"	3357	3357	0.18	1.17	0.75	0.86
19	A"	1694	1694	0.62	15.97	0.75	0.86
20	A"	1689	1689	0.47	13.35	0.75	0.86
21	A"	1582	1582	1.04	6.28	0.75	0.86
22	A"	1486	1486	6.83	5.21	0.75	0.86
23	A"	1243	1243	4.98	6.96	0.75	0.86
24	A"	1055	1055	0.25	3.43	0.75	0.86
25	A"	1034	1034	1.37	0.04	0.75	0.86
26	A"	318	318	2.63	1.94	0.75	0.86
27	A"	221	221	0.00	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.908	1.042	0.000
C2	0.581	-0.066	0.000
C3	0.581	-0.926	1.296
C4	0.581	-0.926	-1.296
H5	1.451	0.620	0.000
H6	1.488	-1.550	1.316
H7	1.488	-1.550	-1.316
H8	0.573	-0.281	2.187
H9	0.573	-0.281	-2.187
H10	-0.301	-1.582	1.322
H11	-0.301	-1.582	-1.322

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8563	2.7877	2.7877	2.3959	3.7673	3.7673	2.9541	2.9541	3.0002	3.0002
C2	1.8563		1.5554	1.5554	1.1074	2.1809	2.1809	2.1972	2.1972	2.1962	2.1962
C3	2.7877	1.5554		2.5923	2.1967	1.1010	2.8350	1.0994	3.5419	1.0993	2.8397
C4	2.7877	1.5554	2.5923		2.1967	2.8350	1.1010	3.5419	1.0994	2.8397	1.0993
H5	2.3959	1.1074	2.1967	2.1967		2.5379	2.5379	2.5226	2.5226	3.1084	3.1084
H6	3.7673	2.1809	1.1010	2.8350	2.5379		2.6329	1.7898	3.8364	1.7896	3.1883
H7	3.7673	2.1809	2.8350	1.1010	2.5379	2.6329		3.8364	1.7898	3.1883	1.7896
H8	2.9541	2.1972	1.0994	3.5419	2.5226	1.7898	3.8364		4.3733	1.7893	3.8428
H9	2.9541	2.1972	3.5419	1.0994	2.5226	3.8364	1.7898	4.3733		3.8428	1.7893
H10	3.0002	2.1962	1.0993	2.8397	3.1084	1.7896	3.1883	1.7893	3.8428		2.6445
H11	3.0002	2.1962	2.8397	1.0993	3.1084	3.1883	1.7896	3.8428	1.7893	2.6445

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.272	Cl1	C2	C4	109.272
Cl1	C3	H5	55.958	C2	C3	H6	109.175
C2	C3	H8	110.540	C2	C3	H10	110.456
C2	C4	H7	109.175	C2	C4	H9	110.540
C2	C4	H11	110.456	C3	C2	C4	112.879
C3	C2	H5	110.028	C4	C2	H5	110.028
H6	C3	H8	108.858	H6	C3	H10	108.842
H7	C4	H9	108.858	H7	C4	H11	108.842
H8	C3	H10	108.934	H9	C4	H11	108.934

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

using model chemistry: B2PLYP=FULL/STO-3G

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/STO-3G

States and conformations

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