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	hartrees
Energy at 0K	-578.506127
Energy at 298.15K	-578.513881
HF Energy	-578.290883
Nuclear repulsion energy	165.615632

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	3160	35.59	52.61	0.46	0.63
2	A'	3140	3140	42.33	98.15	0.72	0.84
3	A'	3118	3118	0.88	150.32	0.49	0.66
4	A'	3065	3065	23.66	250.34	0.02	0.04
5	A'	1541	1541	10.29	1.21	0.75	0.86
6	A'	1526	1526	8.39	15.80	0.75	0.85
7	A'	1453	1453	7.44	1.33	0.59	0.74
8	A'	1327	1327	37.91	8.14	0.73	0.85
9	A'	1209	1209	15.86	1.04	0.70	0.82
10	A'	1105	1105	17.28	5.06	0.48	0.65
11	A'	909	909	10.91	7.52	0.64	0.78
12	A'	630	630	32.37	16.61	0.28	0.44
13	A'	428	428	2.18	1.28	0.21	0.35
14	A'	344	344	1.66	1.53	0.71	0.83
15	A'	280	280	0.13	0.04	0.68	0.81
16	A"	3155	3155	14.95	44.41	0.75	0.86
17	A"	3132	3132	2.91	16.26	0.75	0.86
18	A"	3060	3060	13.38	3.01	0.75	0.86
19	A"	1519	1519	0.47	18.29	0.75	0.86
20	A"	1513	1513	2.84	3.42	0.75	0.86
21	A"	1438	1438	13.44	1.61	0.75	0.86
22	A"	1381	1381	1.40	2.83	0.75	0.86
23	A"	1168	1168	2.45	3.50	0.75	0.86
24	A"	970	970	0.07	2.02	0.75	0.86
25	A"	959	959	1.59	0.13	0.75	0.86
26	A"	326	326	1.37	1.29	0.75	0.86
27	A"	249	249	0.07	0.19	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.894	1.019	0.000
C2	0.573	-0.070	0.000
C3	0.573	-0.902	1.270
C4	0.573	-0.902	-1.270
H5	1.416	0.620	0.000
H6	1.471	-1.524	1.300
H7	1.471	-1.524	-1.300
H8	0.563	-0.270	2.158
H9	0.563	-0.270	-2.158
H10	-0.300	-1.556	1.304
H11	-0.300	-1.556	-1.304

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8263	2.7297	2.7297	2.3439	3.7079	3.7079	2.9049	2.9049	2.9471	2.9471
C2	1.8263		1.5180	1.5180	1.0895	2.1474	2.1474	2.1668	2.1668	2.1611	2.1611
C3	2.7297	1.5180		2.5394	2.1537	1.0934	2.7926	1.0897	3.4850	1.0910	2.7952
C4	2.7297	1.5180	2.5394		2.1537	2.7926	1.0934	3.4850	1.0897	2.7952	1.0910
H5	2.3439	1.0895	2.1537	2.1537		2.5073	2.5073	2.4848	2.4848	3.0625	3.0625
H6	3.7079	2.1474	1.0934	2.7926	2.5073		2.6003	1.7696	3.7884	1.7715	3.1495
H7	3.7079	2.1474	2.7926	1.0934	2.5073	2.6003		3.7884	1.7696	3.1495	1.7715
H8	2.9049	2.1668	1.0897	3.4850	2.4848	1.7696	3.7884		4.3151	1.7684	3.7922
H9	2.9049	2.1668	3.4850	1.0897	2.4848	3.7884	1.7696	4.3151		3.7922	1.7684
H10	2.9471	2.1611	1.0910	2.7952	3.0625	1.7715	3.1495	1.7684	3.7922		2.6079
H11	2.9471	2.1611	2.7952	1.0910	3.0625	3.1495	1.7715	3.7922	1.7684	2.6079

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.074	Cl1	C2	C4	109.074
Cl1	C3	H5	55.876	C2	C3	H6	109.564
C2	C3	H8	111.332	C2	C3	H10	110.793
C2	C4	H7	109.564	C2	C4	H9	111.332
C2	C4	H11	110.793	C3	C2	C4	113.536
C3	C2	H5	110.294	C4	C2	H5	110.294
H6	C3	H8	108.310	H6	C3	H10	108.383
H7	C4	H9	108.310	H7	C4	H11	108.383
H8	C3	H10	108.375	H9	C4	H11	108.375

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

using model chemistry: B2PLYP=FULL/6-311G*

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/6-311G*

States and conformations

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