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	hartrees
Energy at 0K	-578.414961
Energy at 298.15K	-578.422553
HF Energy	-578.414961
Nuclear repulsion energy	164.683962

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'	3069	3037	30.54	64.22	0.52	0.69
2	A'	3046	3015	41.56	109.55	0.74	0.85
3	A'	3016	2984	2.65	147.54	0.44	0.61
4	A'	2973	2943	24.42	282.80	0.02	0.04
5	A'	1476	1461	10.33	1.86	0.75	0.86
6	A'	1460	1445	10.06	15.48	0.74	0.85
7	A'	1383	1368	8.52	1.68	0.75	0.86
8	A'	1258	1245	33.45	8.40	0.74	0.85
9	A'	1153	1141	19.08	1.36	0.75	0.86
10	A'	1053	1042	19.90	5.37	0.49	0.66
11	A'	877	868	11.02	6.11	0.69	0.82
12	A'	595	589	33.13	15.78	0.27	0.43
13	A'	411	407	2.55	1.23	0.23	0.38
14	A'	330	327	2.27	1.77	0.71	0.83
15	A'	268	265	0.19	0.05	0.72	0.83
16	A"	3064	3033	14.89	47.99	0.75	0.86
17	A"	3039	3007	2.86	18.79	0.75	0.86
18	A"	2968	2937	13.03	6.20	0.75	0.86
19	A"	1453	1437	0.47	18.96	0.75	0.86
20	A"	1446	1431	2.53	3.94	0.75	0.86
21	A"	1368	1354	17.43	3.09	0.75	0.86
22	A"	1320	1307	1.71	2.47	0.75	0.86
23	A"	1128	1117	3.58	3.22	0.75	0.86
24	A"	927	917	0.28	1.21	0.75	0.86
25	A"	918	908	1.72	0.22	0.75	0.86
26	A"	313	309	1.52	1.40	0.75	0.86
27	A"	240	237	0.10	0.25	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.901	1.024	0.000
C2	0.577	-0.075	0.000
C3	0.577	-0.904	1.274
C4	0.577	-0.904	-1.274
H5	1.422	0.630	0.000
H6	1.486	-1.528	1.309
H7	1.486	-1.528	-1.309
H8	0.565	-0.268	2.169
H9	0.565	-0.268	-2.169
H10	-0.298	-1.571	1.310
H11	-0.298	-1.571	-1.310

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8417	2.7434	2.7434	2.3565	3.7316	3.7316	2.9196	2.9196	2.9685	2.9685
C2	1.8417		1.5203	1.5203	1.0999	2.1569	2.1569	2.1781	2.1781	2.1727	2.1727
C3	2.7434	1.5203		2.5476	2.1656	1.1030	2.8078	1.0989	3.5017	1.1005	2.8081
C4	2.7434	1.5203	2.5476		2.1656	2.8078	1.1030	3.5017	1.0989	2.8081	1.1005
H5	2.3565	1.0999	2.1656	2.1656		2.5246	2.5246	2.4995	2.4995	3.0848	3.0848
H6	3.7316	2.1569	1.1030	2.8078	2.5246		2.6170	1.7830	3.8124	1.7844	3.1686
H7	3.7316	2.1569	2.8078	1.1030	2.5246	2.6170		3.8124	1.7830	3.1686	1.7844
H8	2.9196	2.1781	1.0989	3.5017	2.4995	1.7830	3.8124		4.3390	1.7834	3.8141
H9	2.9196	2.1781	3.5017	1.0989	2.4995	3.8124	1.7830	4.3390		3.8141	1.7834
H10	2.9685	2.1727	1.1005	2.8081	3.0848	1.7844	3.1686	1.7834	3.8141		2.6198
H11	2.9685	2.1727	2.8081	1.1005	3.0848	3.1686	1.7844	3.8141	1.7834	2.6198

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.000	Cl1	C2	C4	109.000
Cl1	C3	H5	55.891	C2	C3	H6	109.582
C2	C3	H8	111.516	C2	C3	H10	110.978
C2	C4	H7	109.582	C2	C4	H9	111.516
C2	C4	H11	110.978	C3	C2	C4	113.830
C3	C2	H5	110.454	C4	C2	H5	110.454
H6	C3	H8	108.145	H6	C3	H10	108.157
H7	C4	H9	108.145	H7	C4	H11	108.157
H8	C3	H10	108.358	H9	C4	H11	108.358

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

using model chemistry: PBEPBEultrafine/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	-0.094
2	C	-0.352
3	C	-0.606
4	C	-0.606
5	H	0.264
6	H	0.221
7	H	0.221
8	H	0.242
9	H	0.242
10	H	0.233
11	H	0.233

	x	y	z	Total
	1.825	-1.538	0.000	2.386
CHELPG
AIM
ESP

	x	y	z
x	7.141	-1.464	0.000
y	-1.464	7.176	0.000
z	0.000	0.000	6.748

<r²>	121.625
(<r²>)^1/2	11.028

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

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

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