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	hartrees
Energy at 0K	-476.733068
Energy at 298.15K	-476.736868
Nuclear repulsion energy	267.526703

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2967	2972	18.60
2	A'	1417	1420	2.89
3	A'	1376	1378	8.92
4	A'	1236	1238	158.26
5	A'	1107	1109	268.94
6	A'	1050	1052	75.91
7	A'	794	795	17.52
8	A'	623	624	26.40
9	A'	515	516	6.42
10	A'	386	387	0.50
11	A'	204	204	2.77
12	A"	3022	3027	21.09
13	A"	1249	1251	98.03
14	A"	1139	1140	93.40
15	A"	928	929	76.01
16	A"	499	500	1.18
17	A"	330	331	0.80
18	A"	95	95	4.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.365	0.190	0.000
C2	-1.166	0.246	0.000
F3	0.854	1.472	0.000
F4	0.854	-0.447	1.101
F5	0.854	-0.447	-1.101
F6	-1.694	-1.044	0.000
H7	-1.499	0.789	0.908
H8	-1.499	0.789	-0.908

	C1	C2	F3	F4	F5	F6	H7	H8
C1		1.5317	1.3719	1.3630	1.3630	2.4003	2.1585	2.1585
C2	1.5317		2.3626	2.4026	2.4026	1.3936	1.1098	1.1098
F3	1.3719	2.3626		2.2123	2.2123	3.5805	2.6129	2.6129
F4	1.3630	2.4026	2.2123		2.2029	2.8394	2.6650	3.3323
F5	1.3630	2.4026	2.2123	2.2029		2.8394	3.3323	2.6650
F6	2.4003	1.3936	3.5805	2.8394	2.8394		2.0551	2.0551
H7	2.1585	1.1098	2.6129	2.6650	3.3323	2.0551		1.8168
H8	2.1585	1.1098	2.6129	3.3323	2.6650	2.0551	1.8168

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	110.189	C1	C2	H7	108.540
C1	C2	H8	108.540	C2	C1	F3	108.786
C2	C1	F4	112.061	C2	C1	F5	112.061
F3	C1	F4	107.979	F3	C1	F5	107.979
F4	C1	F5	107.818	F6	C2	H7	109.837
F6	C2	H8	109.837	H7	C2	H8	109.873

All results from a given calculation for CF₃CH₂F (1,1,1,2-tetrafluoroethane)

using model chemistry: BLYP/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	C	0.341
2	C	0.221
3	F	-0.148
4	F	-0.135
5	F	-0.135
6	F	-0.199
7	H	0.028
8	H	0.028

	x	y	z	Total
	-1.141	1.325	0.000	1.749
CHELPG
AIM
ESP

	x	y	z
x	3.586	0.012	0.000
y	0.012	3.666	0.000
z	0.000	0.000	3.543

<r²>	137.109
(<r²>)^1/2	11.709

All results from a given calculation for CF3CH2F (1,1,1,2-tetrafluoroethane)

using model chemistry: BLYP/cc-pVDZ

States and conformations

All results from a given calculation for CF₃CH₂F (1,1,1,2-tetrafluoroethane)