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	hartrees
Energy at 0K	-577.912090
Energy at 298.15K	-577.919928
HF Energy	-577.189695
Nuclear repulsion energy	167.187579

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'	3230	3036	11.13	49.94	0.64	0.78
2	A'	3212	3019	17.62	92.42	0.75	0.86
3	A'	3163	2973	4.40	88.60	0.39	0.56
4	A'	3117	2929	10.63	192.71	0.01	0.02
5	A'	1548	1455	7.39	1.28	0.71	0.83
6	A'	1534	1442	6.73	20.08	0.75	0.86
7	A'	1444	1357	6.39	1.70	0.62	0.77
8	A'	1318	1239	32.91	5.18	0.72	0.83
9	A'	1212	1139	14.98	1.00	0.59	0.74
10	A'	1104	1038	14.55	3.91	0.39	0.56
11	A'	939	883	8.36	7.16	0.60	0.75
12	A'	679	638	20.27	13.54	0.21	0.34
13	A'	431	405	1.33	1.00	0.11	0.19
14	A'	347	326	1.12	0.70	0.52	0.68
15	A'	291	273	0.17	0.05	0.63	0.78
16	A"	3227	3033	5.53	29.96	0.75	0.86
17	A"	3208	3015	1.09	12.61	0.75	0.86
18	A"	3114	2927	7.68	1.45	0.75	0.86
19	A"	1526	1434	0.34	18.36	0.75	0.86
20	A"	1522	1431	2.04	6.05	0.75	0.86
21	A"	1431	1345	10.96	2.48	0.75	0.86
22	A"	1383	1300	0.76	2.37	0.75	0.86
23	A"	1187	1116	2.02	3.28	0.75	0.86
24	A"	978	919	0.01	2.17	0.75	0.86
25	A"	957	900	1.66	0.06	0.75	0.86
26	A"	333	313	1.34	1.12	0.75	0.86
27	A"	263	247	0.02	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.881	1.005	0.000
C2	0.565	-0.054	0.000
C3	0.565	-0.894	1.258
C4	0.565	-0.894	-1.258
H5	1.414	0.627	0.000
H6	1.461	-1.515	1.281
H7	1.461	-1.515	-1.281
H8	0.552	-0.270	2.149
H9	0.552	-0.270	-2.149
H10	-0.309	-1.544	1.278
H11	-0.309	-1.544	-1.278

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.7920	2.6978	2.6978	2.3266	3.6709	3.6709	2.8806	2.8806	2.9082	2.9082
C2	1.7920		1.5127	1.5127	1.0886	2.1400	2.1400	2.1598	2.1598	2.1487	2.1487
C3	2.6978	1.5127		2.5161	2.1486	1.0906	2.7635	1.0876	3.4636	1.0887	2.7602
C4	2.6978	1.5127	2.5161		2.1486	2.7635	1.0906	3.4636	1.0876	2.7602	1.0887
H5	2.3266	1.0886	2.1486	2.1486		2.4962	2.4962	2.4829	2.4829	3.0518	3.0518
H6	3.6709	2.1400	1.0906	2.7635	2.4962		2.5624	1.7686	3.7604	1.7693	3.1116
H7	3.6709	2.1400	2.7635	1.0906	2.4962	2.5624		3.7604	1.7686	3.1116	1.7693
H8	2.8806	2.1598	1.0876	3.4636	2.4829	1.7686	3.7604		4.2978	1.7667	3.7563
H9	2.8806	2.1598	3.4636	1.0876	2.4829	3.7604	1.7686	4.2978		3.7563	1.7667
H10	2.9082	2.1487	1.0887	2.7602	3.0518	1.7693	3.1116	1.7667	3.7563		2.5568
H11	2.9082	2.1487	2.7602	1.0887	3.0518	3.1116	1.7693	3.7563	1.7667	2.5568

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.148	Cl1	C2	C4	109.148
Cl1	C3	H5	56.006	C2	C3	H6	109.509
C2	C3	H8	111.266	C2	C3	H10	110.310
C2	C4	H7	109.509	C2	C4	H9	111.266
C2	C4	H11	110.310	C3	C2	C4	112.538
C3	C2	H5	110.312	C4	C2	H5	110.312
H6	C3	H8	108.582	H6	C3	H10	108.564
H7	C4	H9	108.582	H7	C4	H11	108.564
H8	C3	H10	108.548	H9	C4	H11	108.548

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

using model chemistry: MP2=FULL/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

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