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	hartrees
Energy at 0K	-578.421835
Energy at 298.15K	-578.429583
HF Energy	-578.241477
Nuclear repulsion energy	165.541205

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'	3185	3021	26.76	55.38	0.56	0.72
2	A'	3165	3002	36.37	94.52	0.74	0.85
3	A'	3137	2975	3.01	124.94	0.45	0.62
4	A'	3088	2929	19.25	210.48	0.02	0.04
5	A'	1556	1476	7.37	2.53	0.70	0.82
6	A'	1542	1463	6.49	25.78	0.75	0.85
7	A'	1468	1392	5.04	3.06	0.58	0.74
8	A'	1333	1264	40.11	8.05	0.74	0.85
9	A'	1219	1156	14.98	1.28	0.69	0.82
10	A'	1113	1056	14.65	5.68	0.53	0.69
11	A'	915	868	10.30	8.60	0.65	0.79
12	A'	636	604	30.93	16.68	0.28	0.44
13	A'	429	407	2.20	1.42	0.18	0.31
14	A'	344	326	1.72	1.11	0.56	0.71
15	A'	279	265	0.16	0.05	0.68	0.81
16	A"	3181	3017	12.40	39.99	0.75	0.86
17	A"	3158	2995	2.64	12.85	0.75	0.86
18	A"	3083	2924	11.37	1.82	0.75	0.86
19	A"	1536	1457	0.59	23.89	0.75	0.86
20	A"	1530	1451	2.00	8.31	0.75	0.86
21	A"	1453	1378	9.18	5.03	0.75	0.86
22	A"	1396	1324	1.83	3.54	0.75	0.86
23	A"	1175	1115	2.58	4.57	0.75	0.86
24	A"	977	926	0.04	2.94	0.75	0.86
25	A"	965	915	1.45	0.23	0.75	0.86
26	A"	327	311	1.83	1.42	0.75	0.86
27	A"	251	238	0.05	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.890	1.023	0.000
C2	0.570	-0.070	0.000
C3	0.570	-0.905	1.270
C4	0.570	-0.905	-1.270
H5	1.420	0.615	0.000
H6	1.470	-1.528	1.294
H7	1.470	-1.528	-1.294
H8	0.562	-0.274	2.160
H9	0.562	-0.274	-2.160
H10	-0.304	-1.560	1.300
H11	-0.304	-1.560	-1.300

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8239	2.7318	2.7318	2.3462	3.7087	3.7087	2.9076	2.9076	2.9502	2.9502
C2	1.8239		1.5200	1.5200	1.0912	2.1476	2.1476	2.1692	2.1692	2.1625	2.1625
C3	2.7318	1.5200		2.5392	2.1552	1.0948	2.7876	1.0914	3.4869	1.0927	2.7925
C4	2.7318	1.5200	2.5392		2.1552	2.7876	1.0948	3.4869	1.0914	2.7925	1.0927
H5	2.3462	1.0912	2.1552	2.1552		2.5038	2.5038	2.4878	2.4878	3.0648	3.0648
H6	3.7087	2.1476	1.0948	2.7876	2.5038		2.5884	1.7741	3.7851	1.7750	3.1436
H7	3.7087	2.1476	2.7876	1.0948	2.5038	2.5884		3.7851	1.7741	3.1436	1.7750
H8	2.9076	2.1692	1.0914	3.4869	2.4878	1.7741	3.7851		4.3191	1.7728	3.7916
H9	2.9076	2.1692	3.4869	1.0914	2.4878	3.7851	1.7741	4.3191		3.7916	1.7728
H10	2.9502	2.1625	1.0927	2.7925	3.0648	1.7750	3.1436	1.7728	3.7916		2.6008
H11	2.9502	2.1625	2.7925	1.0927	3.0648	3.1436	1.7750	3.7916	1.7728	2.6008

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.227	Cl1	C2	C4	109.227
Cl1	C3	H5	55.893	C2	C3	H6	109.358
C2	C3	H8	111.276	C2	C3	H10	110.664
C2	C4	H7	109.358	C2	C4	H9	111.276
C2	C4	H11	110.664	C3	C2	C4	113.286
C3	C2	H5	110.173	C4	C2	H5	110.173
H6	C3	H8	108.481	H6	C3	H10	108.469
H7	C4	H9	108.481	H7	C4	H11	108.469
H8	C3	H10	108.522	H9	C4	H11	108.522

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-)