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	hartrees
Energy at 0K	-577.241487
Energy at 298.15K	-577.249429
HF Energy	-577.241487
Nuclear repulsion energy	166.435927

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'	3258	2960	44.97	42.74	0.11	0.20
2	A'	3236	2940	32.27	81.58	0.70	0.82
3	A'	3219	2925	13.39	140.99	0.53	0.70
4	A'	3165	2876	32.45	285.93	0.02	0.04
5	A'	1624	1476	6.05	0.57	0.75	0.86
6	A'	1610	1463	8.36	7.02	0.75	0.86
7	A'	1548	1407	4.34	0.39	0.73	0.85
8	A'	1403	1275	42.57	4.72	0.59	0.74
9	A'	1284	1167	16.49	1.47	0.45	0.62
10	A'	1173	1066	14.88	3.46	0.18	0.31
11	A'	948	861	14.20	9.52	0.43	0.60
12	A'	664	603	42.77	18.70	0.20	0.33
13	A'	450	409	2.74	2.15	0.07	0.14
14	A'	361	328	2.01	1.38	0.43	0.60
15	A'	289	262	0.12	0.07	0.57	0.73
16	A"	3245	2948	19.92	36.71	0.75	0.86
17	A"	3219	2925	3.60	10.72	0.75	0.86
18	A"	3158	2869	14.44	3.55	0.75	0.86
19	A"	1604	1458	0.39	6.07	0.75	0.86
20	A"	1599	1453	2.10	3.25	0.75	0.86
21	A"	1535	1395	7.07	0.08	0.75	0.86
22	A"	1477	1342	0.70	2.22	0.75	0.86
23	A"	1226	1114	1.86	3.27	0.75	0.86
24	A"	1025	932	0.01	1.89	0.75	0.86
25	A"	1015	922	0.84	0.12	0.75	0.86
26	A"	347	316	1.71	1.01	0.75	0.86
27	A"	256	233	0.03	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.881	1.020	0.000
C2	0.564	-0.070	0.000
C3	0.564	-0.903	1.268
C4	0.564	-0.903	-1.268
H5	1.405	0.605	0.000
H6	1.455	-1.522	1.291
H7	1.455	-1.522	-1.291
H8	0.560	-0.275	2.147
H9	0.560	-0.275	-2.147
H10	-0.304	-1.550	1.304
H11	-0.304	-1.550	-1.304

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8099	2.7192	2.7192	2.3230	3.6857	3.6857	2.8923	2.8923	2.9392	2.9392
C2	1.8099		1.5170	1.5170	1.0789	2.1373	2.1373	2.1572	2.1572	2.1545	2.1545
C3	2.7192	1.5170		2.5356	2.1425	1.0851	2.7792	1.0812	3.4727	1.0827	2.7901
C4	2.7192	1.5170	2.5356		2.1425	2.7792	1.0851	3.4727	1.0812	2.7901	1.0827
H5	2.3230	1.0789	2.1425	2.1425		2.4888	2.4888	2.4696	2.4696	3.0438	3.0438
H6	3.6857	2.1373	1.0851	2.7792	2.4888		2.5819	1.7578	3.7655	1.7589	3.1348
H7	3.6857	2.1373	2.7792	1.0851	2.4888	2.5819		3.7655	1.7578	3.1348	1.7589
H8	2.8923	2.1572	1.0812	3.4727	2.4696	1.7578	3.7655		4.2950	1.7564	3.7796
H9	2.8923	2.1572	3.4727	1.0812	2.4696	3.7655	1.7578	4.2950		3.7796	1.7564
H10	2.9392	2.1545	1.0827	2.7901	3.0438	1.7589	3.1348	1.7564	3.7796		2.6079
H11	2.9392	2.1545	2.7901	1.0827	3.0438	3.1348	1.7589	3.7796	1.7564	2.6079

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.324	Cl1	C2	C4	109.324
Cl1	C3	H5	55.570	C2	C3	H6	109.328
C2	C3	H8	111.144	C2	C3	H10	110.842
C2	C4	H7	109.328	C2	C4	H9	111.144
C2	C4	H11	110.842	C3	C2	C4	113.391
C3	C2	H5	110.106	C4	C2	H5	110.106
H6	C3	H8	108.470	H6	C3	H10	108.467
H7	C4	H9	108.470	H7	C4	H11	108.467
H8	C3	H10	108.518	H9	C4	H11	108.518

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

using model chemistry: HF/6-311+G(3df,2p)

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	-0.334
2	C	-0.160
3	C	-0.240
4	C	-0.240
5	H	0.136
6	H	0.138
7	H	0.138
8	H	0.135
9	H	0.135
10	H	0.147
11	H	0.147

	x	y	z	Total
	1.873	-1.570	0.000	2.444
CHELPG
AIM
ESP

	x	y	z
x	7.426	-1.052	0.000
y	-1.052	7.588	0.000
z	0.000	0.000	7.314

<r²>	119.544
(<r²>)^1/2	10.934

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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