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	hartrees
Energy at 0K	-577.234001
Energy at 298.15K	-577.241935
HF Energy	-577.234001
Nuclear repulsion energy	165.934548

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'	3276	2977	49.50	42.58	0.03	0.05
2	A'	3253	2956	21.07	97.44	0.71	0.83
3	A'	3235	2940	25.45	157.07	0.60	0.75
4	A'	3176	2885	32.63	283.36	0.02	0.05
5	A'	1625	1477	6.33	1.26	0.72	0.84
6	A'	1613	1465	7.34	13.31	0.74	0.85
7	A'	1552	1410	4.26	0.93	0.75	0.86
8	A'	1408	1279	50.73	7.01	0.74	0.85
9	A'	1288	1170	17.91	1.24	0.47	0.64
10	A'	1176	1068	14.62	4.39	0.40	0.57
11	A'	948	862	15.72	11.07	0.55	0.71
12	A'	662	601	49.75	20.62	0.31	0.48
13	A'	450	409	3.24	1.62	0.14	0.25
14	A'	360	327	1.96	1.40	0.62	0.77
15	A'	288	261	0.12	0.05	0.65	0.79
16	A"	3259	2961	20.55	43.20	0.75	0.86
17	A"	3233	2937	4.66	11.70	0.75	0.86
18	A"	3168	2879	14.75	2.33	0.75	0.86
19	A"	1606	1459	0.62	11.45	0.75	0.86
20	A"	1602	1455	1.57	6.11	0.75	0.86
21	A"	1540	1399	6.60	0.11	0.75	0.86
22	A"	1480	1344	1.21	3.72	0.75	0.86
23	A"	1228	1115	1.95	4.27	0.75	0.86
24	A"	1027	933	0.06	3.32	0.75	0.86
25	A"	1021	928	0.71	0.04	0.75	0.86
26	A"	344	313	2.13	1.31	0.75	0.86
27	A"	253	230	0.02	0.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.891	1.022	0.000
C2	0.571	-0.073	0.000
C3	0.571	-0.904	1.269
C4	0.571	-0.904	-1.269
H5	1.407	0.609	0.000
H6	1.464	-1.520	1.292
H7	1.464	-1.520	-1.292
H8	0.565	-0.274	2.148
H9	0.565	-0.274	-2.148
H10	-0.296	-1.553	1.305
H11	-0.296	-1.553	-1.305

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8257	2.7299	2.7299	2.3341	3.6980	3.6980	2.9007	2.9007	2.9473	2.9473
C2	1.8257		1.5166	1.5166	1.0786	2.1361	2.1361	2.1578	2.1578	2.1550	2.1550
C3	2.7299	1.5166		2.5374	2.1440	1.0858	2.7814	1.0819	3.4746	1.0832	2.7917
C4	2.7299	1.5166	2.5374		2.1440	2.7814	1.0858	3.4746	1.0819	2.7917	1.0832
H5	2.3341	1.0786	2.1440	2.1440		2.4910	2.4910	2.4704	2.4704	3.0453	3.0453
H6	3.6980	2.1361	1.0858	2.7814	2.4910		2.5842	1.7589	3.7680	1.7601	3.1369
H7	3.6980	2.1361	2.7814	1.0858	2.4910	2.5842		3.7680	1.7589	3.1369	1.7601
H8	2.9007	2.1578	1.0819	3.4746	2.4704	1.7589	3.7680		4.2967	1.7577	3.7816
H9	2.9007	2.1578	3.4746	1.0819	2.4704	3.7680	1.7589	4.2967		3.7816	1.7577
H10	2.9473	2.1550	1.0832	2.7917	3.0453	1.7601	3.1369	1.7577	3.7816		2.6091
H11	2.9473	2.1550	2.7917	1.0832	3.0453	3.1369	1.7601	3.7816	1.7577	2.6091

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.175	Cl1	C2	C4	109.175
Cl1	C3	H5	55.674	C2	C3	H6	109.210
C2	C3	H8	111.176	C2	C3	H10	110.873
C2	C4	H7	109.210	C2	C4	H9	111.176
C2	C4	H11	110.873	C3	C2	C4	113.547
C3	C2	H5	110.259	C4	C2	H5	110.259
H6	C3	H8	108.474	H6	C3	H10	108.483
H7	C4	H9	108.474	H7	C4	H11	108.483
H8	C3	H10	108.553	H9	C4	H11	108.553

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

using model chemistry: HF/TZVP

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	-0.241
2	C	0.112
3	C	-0.261
4	C	-0.261
5	H	0.102
6	H	0.078
7	H	0.078
8	H	0.106
9	H	0.106
10	H	0.091
11	H	0.091

	x	y	z	Total
	1.983	-1.637	0.000	2.571
CHELPG
AIM
ESP

	x	y	z
x	6.857	-1.181	0.000
y	-1.181	6.809	0.000
z	0.000	0.000	6.328

<r²>	120.152
(<r²>)^1/2	10.961

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

using model chemistry: HF/TZVP

States and conformations

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