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	hartrees
Energy at 0K	-578.765512
Energy at 298.15K	-578.773180
HF Energy	-578.765512
Nuclear repulsion energy	164.493254

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'	3133	3039	24.30	67.19	0.52	0.68
2	A'	3110	3016	35.72	104.48	0.74	0.85
3	A'	3082	2990	2.51	156.34	0.41	0.58
4	A'	3033	2942	22.32	270.93	0.02	0.04
5	A'	1478	1434	5.27	2.85	0.75	0.86
6	A'	1462	1418	7.67	18.05	0.75	0.85
7	A'	1401	1359	3.75	2.10	0.63	0.78
8	A'	1264	1226	33.55	6.83	0.73	0.85
9	A'	1174	1138	20.17	1.51	0.65	0.79
10	A'	1068	1036	13.81	4.64	0.50	0.67
11	A'	893	866	11.02	7.50	0.57	0.73
12	A'	606	588	32.79	15.02	0.28	0.43
13	A'	420	408	2.69	1.64	0.20	0.34
14	A'	335	325	2.42	1.75	0.59	0.75
15	A'	271	263	0.18	0.07	0.70	0.82
16	A"	3129	3035	12.28	49.26	0.75	0.86
17	A"	3102	3009	2.46	16.21	0.75	0.86
18	A"	3028	2937	11.86	3.52	0.75	0.86
19	A"	1456	1412	0.35	18.75	0.75	0.86
20	A"	1450	1407	1.03	7.55	0.75	0.86
21	A"	1390	1349	9.81	2.71	0.75	0.86
22	A"	1349	1308	2.31	1.96	0.75	0.86
23	A"	1147	1113	3.57	3.55	0.75	0.86
24	A"	946	917	0.22	1.43	0.75	0.86
25	A"	935	907	0.97	0.20	0.75	0.86
26	A"	321	311	2.14	1.85	0.75	0.86
27	A"	242	235	0.04	0.14	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.901	1.028	0.000
C2	0.577	-0.077	0.000
C3	0.577	-0.908	1.275
C4	0.577	-0.908	-1.275
H5	1.424	0.625	0.000
H6	1.487	-1.531	1.306
H7	1.487	-1.531	-1.306
H8	0.565	-0.268	2.169
H9	0.565	-0.268	-2.169
H10	-0.300	-1.574	1.310
H11	-0.300	-1.574	-1.310

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8453	2.7486	2.7486	2.3590	3.7360	3.7360	2.9212	2.9212	2.9742	2.9742
C2	1.8453		1.5212	1.5212	1.0999	2.1560	2.1560	2.1776	2.1776	2.1733	2.1733
C3	2.7486	1.5212		2.5491	2.1658	1.1038	2.8066	1.0996	3.5025	1.1015	2.8089
C4	2.7486	1.5212	2.5491		2.1658	2.8066	1.1038	3.5025	1.0996	2.8089	1.1015
H5	2.3590	1.0999	2.1658	2.1658		2.5217	2.5217	2.4983	2.4983	3.0853	3.0853
H6	3.7360	2.1560	1.1038	2.8066	2.5217		2.6121	1.7862	3.8109	1.7874	3.1680
H7	3.7360	2.1560	2.8066	1.1038	2.5217	2.6121		3.8109	1.7862	3.1680	1.7874
H8	2.9212	2.1776	1.0996	3.5025	2.4983	1.7862	3.8109		4.3383	1.7859	3.8148
H9	2.9212	2.1776	3.5025	1.0996	2.4983	3.8109	1.7862	4.3383		3.8148	1.7859
H10	2.9742	2.1733	1.1015	2.8089	3.0853	1.7874	3.1680	1.7859	3.8148		2.6192
H11	2.9742	2.1733	2.8089	1.1015	3.0853	3.1680	1.7874	3.8148	1.7859	2.6192

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.084	Cl1	C2	C4	109.084
Cl1	C3	H5	55.867	C2	C3	H6	109.406
C2	C3	H8	111.362	C2	C3	H10	110.909
C2	C4	H7	109.406	C2	C4	H9	111.362
C2	C4	H11	110.909	C3	C2	C4	113.821
C3	C2	H5	110.399	C4	C2	H5	110.399
H6	C3	H8	108.321	H6	C3	H10	108.291
H7	C4	H9	108.321	H7	C4	H11	108.291
H8	C3	H10	108.464	H9	C4	H11	108.464

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

using model chemistry: B3LYPultrafine/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	-0.165
3	C	0.043
4	C	0.043
5	H	0.052
6	H	0.025
7	H	0.025
8	H	0.034
9	H	0.034
10	H	0.033
11	H	0.033

	x	y	z	Total
	1.708	-1.425	0.000	2.225
CHELPG
AIM
ESP

	x	y	z
x	6.738	-1.259	0.000
y	-1.259	6.758	0.000
z	0.000	0.000	6.417

<r²>	121.452
(<r²>)^1/2	11.021

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

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

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