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	hartrees
Energy at 0K	-575.655290
Energy at 298.15K	-575.663054
HF Energy	-575.513921
Nuclear repulsion energy	164.575229

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'	3177	3177	24.58	34.46	0.34	0.50
2	A'	3156	3156	20.10	77.61	0.72	0.84
3	A'	3140	3140	1.30	137.01	0.55	0.71
4	A'	3082	3082	14.80	188.59	0.03	0.05
5	A'	1591	1591	11.28	2.50	0.67	0.80
6	A'	1579	1579	8.40	32.80	0.75	0.86
7	A'	1491	1491	7.77	3.29	0.49	0.66
8	A'	1334	1334	34.86	7.49	0.71	0.83
9	A'	1233	1233	18.88	1.63	0.74	0.85
10	A'	1131	1131	15.18	6.73	0.57	0.72
11	A'	884	884	10.23	8.83	0.62	0.76
12	A'	607	607	31.03	18.24	0.29	0.45
13	A'	429	429	2.25	1.74	0.17	0.29
14	A'	345	345	2.35	1.56	0.53	0.69
15	A'	277	277	0.12	0.03	0.61	0.76
16	A"	3168	3168	9.84	33.26	0.75	0.86
17	A"	3147	3147	2.79	13.19	0.75	0.86
18	A"	3078	3078	7.85	2.18	0.75	0.86
19	A"	1572	1572	1.04	29.03	0.75	0.86
20	A"	1566	1566	3.63	9.60	0.75	0.86
21	A"	1476	1476	12.83	6.19	0.75	0.86
22	A"	1406	1406	2.18	5.29	0.75	0.86
23	A"	1158	1158	4.03	4.01	0.75	0.86
24	A"	1005	1005	2.63	0.27	0.75	0.86
25	A"	980	980	0.19	2.75	0.75	0.86
26	A"	330	330	1.60	1.70	0.75	0.86
27	A"	255	255	0.04	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.916	1.012	0.000
C2	0.589	-0.054	0.000
C3	0.589	-0.903	1.276
C4	0.589	-0.903	-1.276
H5	1.424	0.646	0.000
H6	1.497	-1.514	1.301
H7	1.497	-1.514	-1.301
H8	0.563	-0.270	2.164
H9	0.563	-0.270	-2.164
H10	-0.282	-1.562	1.285
H11	-0.282	-1.562	-1.285

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8449	2.7498	2.7498	2.3685	3.7284	3.7284	2.9185	2.9185	2.9460	2.9460
C2	1.8449		1.5321	1.5321	1.0896	2.1563	2.1563	2.1753	2.1753	2.1641	2.1641
C3	2.7498	1.5321		2.5513	2.1733	1.0949	2.7999	1.0915	3.4979	1.0924	2.7841
C4	2.7498	1.5321	2.5513		2.1733	2.7999	1.0949	3.4979	1.0915	2.7841	1.0924
H5	2.3685	1.0896	2.1733	2.1733		2.5231	2.5231	2.5028	2.5028	3.0719	3.0719
H6	3.7284	2.1563	1.0949	2.7999	2.5231		2.6028	1.7791	3.7990	1.7800	3.1399
H7	3.7284	2.1563	2.7999	1.0949	2.5231	2.6028		3.7990	1.7791	3.1399	1.7800
H8	2.9185	2.1753	1.0915	3.4979	2.5028	1.7791	3.7990		4.3288	1.7767	3.7794
H9	2.9185	2.1753	3.4979	1.0915	2.5028	3.7990	1.7791	4.3288		3.7794	1.7767
H10	2.9460	2.1641	1.0924	2.7841	3.0719	1.7800	3.1399	1.7767	3.7794		2.5705
H11	2.9460	2.1641	2.7841	1.0924	3.0719	3.1399	1.7800	3.7794	1.7767	2.5705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	108.676	Cl1	C2	C4	108.676
Cl1	C3	H5	56.050	C2	C3	H6	109.200
C2	C3	H8	110.901	C2	C3	H10	109.958
C2	C4	H7	109.200	C2	C4	H9	110.901
C2	C4	H11	109.958	C3	C2	C4	112.737
C3	C2	H5	110.856	C4	C2	H5	110.856
H6	C3	H8	108.918	H6	C3	H10	108.937
H7	C4	H9	108.918	H7	C4	H11	108.937
H8	C3	H10	108.893	H9	C4	H11	108.893

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

using model chemistry: B2PLYP=FULL/3-21G*

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/3-21G*

States and conformations

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