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	hartrees
Energy at 0K	-578.705575
Energy at 298.15K	-578.713192
HF Energy	-578.705575
Nuclear repulsion energy	164.155058

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'	3092	3066	27.64	73.15	0.57	0.73
2	A'	3068	3042	40.46	117.45	0.75	0.86
3	A'	3030	3004	6.52	148.31	0.37	0.54
4	A'	2985	2960	26.77	290.87	0.02	0.04
5	A'	1455	1442	4.80	2.55	0.75	0.86
6	A'	1437	1425	6.63	18.37	0.74	0.85
7	A'	1374	1362	2.95	2.46	0.59	0.74
8	A'	1237	1226	31.01	6.69	0.74	0.85
9	A'	1150	1140	21.01	1.62	0.68	0.81
10	A'	1047	1038	13.55	4.69	0.51	0.67
11	A'	875	868	11.37	6.83	0.57	0.73
12	A'	580	575	34.10	14.46	0.27	0.43
13	A'	417	413	3.18	1.74	0.20	0.34
14	A'	334	331	3.10	2.05	0.58	0.73
15	A'	274	271	0.23	0.10	0.66	0.80
16	A"	3089	3063	14.53	49.66	0.75	0.86
17	A"	3062	3035	3.36	18.33	0.75	0.86
18	A"	2980	2955	16.47	4.88	0.75	0.86
19	A"	1431	1419	0.26	18.36	0.75	0.86
20	A"	1425	1413	0.74	8.28	0.75	0.86
21	A"	1362	1350	8.47	3.55	0.75	0.86
22	A"	1322	1311	3.31	1.82	0.75	0.86
23	A"	1127	1117	4.50	3.24	0.75	0.86
24	A"	928	920	0.59	1.00	0.75	0.86
25	A"	920	912	0.58	0.34	0.75	0.86
26	A"	318	316	2.18	1.93	0.75	0.86
27	A"	242	240	0.05	0.16	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.906	1.027	0.000
C2	0.581	-0.075	0.000
C3	0.581	-0.908	1.276
C4	0.581	-0.908	-1.276
H5	1.427	0.634	0.000
H6	1.496	-1.530	1.305
H7	1.496	-1.530	-1.305
H8	0.566	-0.268	2.173
H9	0.566	-0.268	-2.173
H10	-0.297	-1.578	1.306
H11	-0.297	-1.578	-1.306

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8513	2.7538	2.7538	2.3664	3.7436	3.7436	2.9271	2.9271	2.9776	2.9776
C2	1.8513		1.5232	1.5232	1.1040	2.1580	2.1580	2.1819	2.1819	2.1757	2.1757
C3	2.7538	1.5232		2.5512	2.1723	1.1070	2.8079	1.1026	3.5078	1.1045	2.8078
C4	2.7538	1.5232	2.5512		2.1723	2.8079	1.1070	3.5078	1.1026	2.8078	1.1045
H5	2.3664	1.1040	2.1723	2.1723		2.5279	2.5279	2.5056	2.5056	3.0932	3.0932
H6	3.7436	2.1580	1.1070	2.8079	2.5279		2.6102	1.7923	3.8155	1.7928	3.1673
H7	3.7436	2.1580	2.8079	1.1070	2.5279	2.6102		3.8155	1.7923	3.1673	1.7928
H8	2.9271	2.1819	1.1026	3.5078	2.5056	1.7923	3.8155		4.3467	1.7924	3.8166
H9	2.9271	2.1819	3.5078	1.1026	2.5056	3.8155	1.7923	4.3467		3.8166	1.7924
H10	2.9776	2.1757	1.1045	2.8078	3.0932	1.7928	3.1673	1.7924	3.8166		2.6121
H11	2.9776	2.1757	2.8078	1.1045	3.0932	3.1673	1.7928	3.8166	1.7924	2.6121

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	108.998	Cl1	C2	C4	108.998
Cl1	C3	H5	55.928	C2	C3	H6	109.246
C2	C3	H8	111.387	C2	C3	H10	110.779
C2	C4	H7	109.246	C2	C4	H9	111.387
C2	C4	H11	110.779	C3	C2	C4	113.747
C3	C2	H5	110.544	C4	C2	H5	110.544
H6	C3	H8	108.421	H6	C3	H10	108.324
H7	C4	H9	108.421	H7	C4	H11	108.324
H8	C3	H10	108.603	H9	C4	H11	108.603

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

using model chemistry: B97D3/cc-pVDZ

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	-0.156
2	C	-0.177
3	C	0.050
4	C	0.050
5	H	0.053
6	H	0.025
7	H	0.025
8	H	0.033
9	H	0.033
10	H	0.032
11	H	0.032

	x	y	z	Total
	1.703	-1.429	0.000	2.223
CHELPG
AIM
ESP

	x	y	z
x	6.837	-1.292	0.000
y	-1.292	6.880	0.000
z	0.000	0.000	6.572

<r²>	121.684
(<r²>)^1/2	11.031

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

using model chemistry: B97D3/cc-pVDZ

States and conformations

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