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	hartrees
Energy at 0K	-578.480856
Energy at 298.15K	-578.488557
HF Energy	-578.276691
Nuclear repulsion energy	164.993451

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'	3160	3039	22.95	57.28	0.44	0.61
2	A'	3138	3018	36.48	85.33	0.70	0.82
3	A'	3114	2995	0.50	133.52	0.41	0.58
4	A'	3056	2939	23.08	339.79	0.01	0.03
5	A'	1495	1438	7.02	0.53	0.75	0.86
6	A'	1480	1423	8.13	7.03	0.74	0.85
7	A'	1409	1355	6.17	0.63	0.60	0.75
8	A'	1277	1228	31.97	5.76	0.54	0.70
9	A'	1184	1139	17.46	2.09	0.63	0.77
10	A'	1073	1032	13.48	4.39	0.20	0.33
11	A'	903	869	10.62	7.70	0.47	0.63
12	A'	617	593	30.84	18.36	0.18	0.31
13	A'	423	407	2.18	1.95	0.07	0.14
14	A'	339	326	1.91	1.68	0.45	0.62
15	A'	271	260	0.14	0.06	0.53	0.69
16	A"	3156	3035	12.87	36.90	0.75	0.86
17	A"	3129	3009	1.71	13.21	0.75	0.86
18	A"	3051	2934	11.77	5.08	0.75	0.86
19	A"	1473	1417	0.09	7.86	0.75	0.86
20	A"	1467	1411	1.98	1.99	0.75	0.86
21	A"	1399	1345	12.21	0.01	0.75	0.86
22	A"	1353	1301	0.59	2.05	0.75	0.86
23	A"	1158	1114	2.29	2.71	0.75	0.86
24	A"	951	914	0.07	0.75	0.75	0.86
25	A"	936	900	0.89	0.18	0.75	0.86
26	A"	325	313	1.61	1.14	0.75	0.86
27	A"	238	229	0.03	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.902	1.019	0.000
C2	0.578	-0.071	0.000
C3	0.578	-0.902	1.273
C4	0.578	-0.902	-1.273
H5	1.419	0.631	0.000
H6	1.486	-1.523	1.300
H7	1.486	-1.523	-1.300
H8	0.565	-0.264	2.163
H9	0.565	-0.264	-2.163
H10	-0.298	-1.564	1.302
H11	-0.298	-1.564	-1.302

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8377	2.7389	2.7389	2.3532	3.7219	3.7219	2.9117	2.9117	2.9550	2.9550
C2	1.8377		1.5204	1.5204	1.0959	2.1501	2.1501	2.1720	2.1720	2.1659	2.1659
C3	2.7389	1.5204		2.5455	2.1634	1.1000	2.7982	1.0960	3.4950	1.0976	2.7989
C4	2.7389	1.5204	2.5455		2.1634	2.7982	1.1000	3.4950	1.0960	2.7989	1.0976
H5	2.3532	1.0959	2.1634	2.1634		2.5168	2.5168	2.4923	2.4923	3.0760	3.0760
H6	3.7219	2.1501	1.1000	2.7982	2.5168		2.6006	1.7825	3.7986	1.7842	3.1553
H7	3.7219	2.1501	2.7982	1.1000	2.5168	2.6006		3.7986	1.7825	3.1553	1.7842
H8	2.9117	2.1720	1.0960	3.4950	2.4923	1.7825	3.7986		4.3268	1.7821	3.8005
H9	2.9117	2.1720	3.4950	1.0960	2.4923	3.7986	1.7825	4.3268		3.8005	1.7821
H10	2.9550	2.1659	1.0976	2.7989	3.0760	1.7842	3.1553	1.7821	3.8005		2.6042
H11	2.9550	2.1659	2.7989	1.0976	3.0760	3.1553	1.7842	3.8005	1.7821	2.6042

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	108.930	Cl1	C2	C4	108.930
Cl1	C3	H5	55.898	C2	C3	H6	109.225
C2	C3	H8	111.198	C2	C3	H10	110.607
C2	C4	H7	109.225	C2	C4	H9	111.198
C2	C4	H11	110.607	C3	C2	C4	113.680
C3	C2	H5	110.515	C4	C2	H5	110.515
H6	C3	H8	108.527	H6	C3	H10	108.555
H7	C4	H9	108.527	H7	C4	H11	108.555
H8	C3	H10	108.665	H9	C4	H11	108.665

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

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

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