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	hartrees
Energy at 0K	-578.780007
Energy at 298.15K	-578.787731
HF Energy	-578.780007
Nuclear repulsion energy	166.008679

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'	3157	3020	25.63	58.71	0.50	0.67
2	A'	3137	3001	36.41	101.44	0.72	0.84
3	A'	3109	2974	1.64	140.15	0.46	0.63
4	A'	3058	2926	19.64	274.51	0.01	0.03
5	A'	1508	1443	8.30	1.97	0.75	0.86
6	A'	1494	1429	9.53	13.11	0.74	0.85
7	A'	1422	1361	7.77	1.22	0.72	0.84
8	A'	1300	1244	35.94	7.57	0.73	0.85
9	A'	1189	1138	18.68	1.12	0.71	0.83
10	A'	1087	1040	19.70	4.74	0.47	0.64
11	A'	909	869	10.94	6.86	0.63	0.77
12	A'	632	604	32.86	15.51	0.27	0.43
13	A'	422	404	2.22	1.11	0.25	0.40
14	A'	339	324	1.87	1.40	0.72	0.84
15	A'	274	262	0.12	0.04	0.65	0.79
16	A"	3152	3016	12.58	44.75	0.75	0.86
17	A"	3129	2993	1.87	15.63	0.75	0.86
18	A"	3054	2922	11.46	3.26	0.75	0.86
19	A"	1487	1422	0.59	15.22	0.75	0.86
20	A"	1480	1416	1.90	4.63	0.75	0.86
21	A"	1411	1349	15.40	1.35	0.75	0.86
22	A"	1361	1302	0.85	2.52	0.75	0.86
23	A"	1163	1113	2.77	3.26	0.75	0.86
24	A"	957	915	0.03	1.50	0.75	0.86
25	A"	943	903	1.91	0.13	0.75	0.86
26	A"	324	310	1.56	1.26	0.75	0.86
27	A"	245	235	0.09	0.17	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.888	1.019	0.000
C2	0.569	-0.072	0.000
C3	0.569	-0.901	1.266
C4	0.569	-0.901	-1.266
H5	1.412	0.619	0.000
H6	1.468	-1.522	1.295
H7	1.468	-1.522	-1.295
H8	0.559	-0.269	2.154
H9	0.559	-0.269	-2.154
H10	-0.303	-1.557	1.300
H11	-0.303	-1.557	-1.300

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8198	2.7222	2.7222	2.3344	3.6993	3.6993	2.8970	2.8970	2.9437	2.9437
C2	1.8198		1.5135	1.5135	1.0902	2.1420	2.1420	2.1632	2.1632	2.1573	2.1573
C3	2.7222	1.5135		2.5328	2.1503	1.0937	2.7850	1.0901	3.4786	1.0916	2.7884
C4	2.7222	1.5135	2.5328		2.1503	2.7850	1.0937	3.4786	1.0901	2.7884	1.0916
H5	2.3344	1.0902	2.1503	2.1503		2.5023	2.5023	2.4808	2.4808	3.0601	3.0601
H6	3.6993	2.1420	1.0937	2.7850	2.5023		2.5899	1.7708	3.7807	1.7722	3.1421
H7	3.6993	2.1420	2.7850	1.0937	2.5023	2.5899		3.7807	1.7708	3.1421	1.7722
H8	2.8970	2.1632	1.0901	3.4786	2.4808	1.7708	3.7807		4.3084	1.7705	3.7860
H9	2.8970	2.1632	3.4786	1.0901	2.4808	3.7807	1.7708	4.3084		3.7860	1.7705
H10	2.9437	2.1573	1.0916	2.7884	3.0601	1.7722	3.1421	1.7705	3.7860		2.5993
H11	2.9437	2.1573	2.7884	1.0916	3.0601	3.1421	1.7722	3.7860	1.7705	2.5993

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.166	Cl1	C2	C4	109.166
Cl1	C3	H5	55.774	C2	C3	H6	109.434
C2	C3	H8	111.335	C2	C3	H10	110.766
C2	C4	H7	109.434	C2	C4	H9	111.335
C2	C4	H11	110.766	C3	C2	C4	113.599
C3	C2	H5	110.300	C4	C2	H5	110.300
H6	C3	H8	108.361	H6	C3	H10	108.371
H7	C4	H9	108.361	H7	C4	H11	108.371
H8	C3	H10	108.494	H9	C4	H11	108.494

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

using model chemistry: mPW1PW91/6-311G**

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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Number	Element	Mulliken
1	Cl	-0.111
2	C	-0.336
3	C	-0.288
4	C	-0.288
5	H	0.192
6	H	0.127
7	H	0.127
8	H	0.148
9	H	0.148
10	H	0.141
11	H	0.141

	x	y	z
x	6.913	-1.374	0.000
y	-1.374	6.930	0.000
z	0.000	0.000	6.522

<r²>	119.793
(<r²>)^1/2	10.945

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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