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	hartrees
Energy at 0K	-578.185167
Energy at 298.15K	-578.192951
HF Energy	-577.261370
Nuclear repulsion energy	167.566183

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'	3199	3061	13.00	55.73	0.56	0.72
2	A'	3181	3044	25.16	90.11	0.72	0.84
3	A'	3140	3006	2.79	104.32	0.38	0.55
4	A'	3088	2955	14.94	308.52	0.01	0.01
5	A'	1526	1460	8.35	0.59	0.75	0.86
6	A'	1512	1447	9.14	7.80	0.75	0.85
7	A'	1426	1364	7.31	0.33	0.64	0.78
8	A'	1303	1247	27.70	4.97	0.68	0.81
9	A'	1201	1150	14.88	1.82	0.49	0.66
10	A'	1095	1048	12.65	3.72	0.30	0.46
11	A'	929	889	8.47	6.67	0.48	0.65
12	A'	669	640	20.24	13.59	0.19	0.32
13	A'	426	408	1.38	1.20	0.10	0.18
14	A'	342	327	1.02	1.05	0.55	0.71
15	A'	282	270	0.12	0.06	0.68	0.81
16	A"	3196	3059	8.56	34.05	0.75	0.86
17	A"	3175	3039	0.46	11.51	0.75	0.86
18	A"	3086	2953	9.79	2.37	0.75	0.86
19	A"	1504	1439	0.22	7.78	0.75	0.86
20	A"	1499	1435	2.70	2.61	0.75	0.86
21	A"	1413	1352	13.27	0.03	0.75	0.86
22	A"	1370	1312	0.32	1.93	0.75	0.86
23	A"	1177	1126	1.93	2.45	0.75	0.86
24	A"	968	927	0.02	0.89	0.75	0.86
25	A"	947	907	1.15	0.14	0.75	0.86
26	A"	329	315	1.39	1.11	0.75	0.86
27	A"	247	237	0.01	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.881	1.002	0.000
C2	0.565	-0.058	0.000
C3	0.565	-0.891	1.256
C4	0.565	-0.891	-1.256
H5	1.407	0.626	0.000
H6	1.457	-1.511	1.280
H7	1.457	-1.511	-1.280
H8	0.550	-0.266	2.141
H9	0.550	-0.266	-2.141
H10	-0.306	-1.538	1.274
H11	-0.306	-1.538	-1.274

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.7927	2.6929	2.6929	2.3184	3.6635	3.6635	2.8706	2.8706	2.8991	2.8991
C2	1.7927		1.5072	1.5072	1.0844	2.1324	2.1324	2.1511	2.1511	2.1386	2.1386
C3	2.6929	1.5072		2.5117	2.1417	1.0867	2.7591	1.0835	3.4538	1.0852	2.7530
C4	2.6929	1.5072	2.5117		2.1417	2.7591	1.0867	3.4538	1.0835	2.7530	1.0852
H5	2.3184	1.0844	2.1417	2.1417		2.4914	2.4914	2.4724	2.4724	3.0397	3.0397
H6	3.6635	2.1324	1.0867	2.7591	2.4914		2.5606	1.7642	3.7518	1.7638	3.1044
H7	3.6635	2.1324	2.7591	1.0867	2.4914	2.5606		3.7518	1.7642	3.1044	1.7638
H8	2.8706	2.1511	1.0835	3.4538	2.4724	1.7642	3.7518		4.2818	1.7611	3.7436
H9	2.8706	2.1511	3.4538	1.0835	2.4724	3.7518	1.7642	4.2818		3.7436	1.7611
H10	2.8991	2.1386	1.0852	2.7530	3.0397	1.7638	3.1044	1.7611	3.7436		2.5487
H11	2.8991	2.1386	2.7530	1.0852	3.0397	3.1044	1.7638	3.7436	1.7611	2.5487

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.081	Cl1	C2	C4	109.081
Cl1	C3	H5	55.920	C2	C3	H6	109.516
C2	C3	H8	111.207	C2	C3	H10	110.101
C2	C4	H7	109.516	C2	C4	H9	111.207
C2	C4	H11	110.101	C3	C2	C4	112.866
C3	C2	H5	110.396	C4	C2	H5	110.396
H6	C3	H8	108.764	H6	C3	H10	108.604
H7	C4	H9	108.764	H7	C4	H11	108.604
H8	C3	H10	108.594	H9	C4	H11	108.594

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

using model chemistry: MP2=FULL/cc-pVQZ

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: MP2=FULL/cc-pVQZ

States and conformations

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