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	hartrees
Energy at 0K	-738.060798
Energy at 298.15K	-738.065079
HF Energy	-738.060798
Nuclear repulsion energy	244.361118

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	3034	3.77
2	A'	3059	2960	2.12
3	A'	1483	1435	0.57
4	A'	1421	1375	28.79
5	A'	1218	1179	121.94
6	A'	1129	1092	157.97
7	A'	890	861	128.70
8	A'	665	643	61.40
9	A'	537	520	13.51
10	A'	418	405	3.70
11	A'	300	290	1.41
12	A"	3154	3051	1.99
13	A"	1480	1432	3.53
14	A"	1187	1149	143.30
15	A"	965	933	73.21
16	A"	429	415	0.19
17	A"	328	318	0.38
18	A"	242	234	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.354	0.000	0.000
C2	-0.817	1.438	0.000
Cl3	1.444	-0.130	0.000
F4	-0.817	-0.653	1.086
F5	-0.817	-0.653	-1.086
H6	-1.907	1.443	0.000
H7	-0.451	1.946	0.888
H8	-0.451	1.946	-0.888

	C1	C2	Cl3	F4	F5	H6	H7	H8
C1		1.5104	1.8023	1.3487	1.3487	2.1199	2.1410	2.1410
C2	1.5104		2.7513	2.3554	2.3554	1.0896	1.0866	1.0866
Cl3	1.8023	2.7513		2.5618	2.5618	3.7015	2.9475	2.9475
F4	1.3487	2.3554	2.5618		2.1710	2.5997	2.6318	3.2835
F5	1.3487	2.3554	2.5618	2.1710		2.5997	3.2835	2.6318
H6	2.1199	1.0896	3.7015	2.5997	2.5997		1.7779	1.7779
H7	2.1410	1.0866	2.9475	2.6318	3.2835	1.7779		1.7755
H8	2.1410	1.0866	2.9475	3.2835	2.6318	1.7779	1.7755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	108.150	C1	C2	H7	109.987
C1	C2	H8	109.987	C2	C1	Cl3	112.008
C2	C1	F4	110.814	C2	C1	F5	110.814
Cl3	C1	F4	107.912	Cl3	C1	F5	107.912
F4	C1	F5	107.189	H6	C2	H7	109.560
H6	C2	H8	109.560	H7	C2	H8	109.575

All results from a given calculation for CH₃CF₂Cl (1-Chloro-1,1-Difluoroethane)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	C	1.006
2	C	-0.726
3	Cl	-0.241
4	F	-0.383
5	F	-0.383
6	H	0.197
7	H	0.265
8	H	0.265

	x	y	z	Total
	-0.716	2.154	0.000	2.270
CHELPG
AIM
ESP

	x	y	z
x	7.484	-0.394	0.000
y	-0.394	6.155	0.000
z	0.000	0.000	5.805

<r²>	131.229
(<r²>)^1/2	11.456

All results from a given calculation for CH3CF2Cl (1-Chloro-1,1-Difluoroethane)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CF₂Cl (1-Chloro-1,1-Difluoroethane)