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	hartrees
Energy at 0K	-476.690390
Energy at 298.15K	-476.694381
Nuclear repulsion energy	272.914816

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3097	2977	13.56
2	A'	1466	1409	5.00
3	A'	1455	1398	39.53
4	A'	1322	1271	169.32
5	A'	1223	1175	288.40
6	A'	1146	1101	81.65
7	A'	859	825	15.89
8	A'	666	640	32.34
9	A'	549	528	9.43
10	A'	409	393	0.73
11	A'	206	198	3.15
12	A"	3164	3042	13.22
13	A"	1327	1275	179.90
14	A"	1210	1163	67.23
15	A"	978	940	50.73
16	A"	530	510	2.70
17	A"	345	331	0.98
18	A"	96	92	5.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.358	0.190	0.000
C2	-1.150	0.238	0.000
F3	0.836	1.444	0.000
F4	0.836	-0.434	1.078
F5	0.836	-0.434	-1.078
F6	-1.650	-1.033	0.000
H7	-1.483	0.774	0.899
H8	-1.483	0.774	-0.899

	C1	C2	F3	F4	F5	F6	H7	H8
C1		1.5090	1.3415	1.3349	1.3349	2.3513	2.1298	2.1298
C2	1.5090		2.3236	2.3582	2.3582	1.3657	1.0978	1.0978
F3	1.3415	2.3236		2.1658	2.1658	3.5092	2.5756	2.5756
F4	1.3349	2.3582	2.1658		2.1566	2.7753	2.6209	3.2781
F5	1.3349	2.3582	2.1658	2.1566		2.7753	3.2781	2.6209
F6	2.3513	1.3657	3.5092	2.7753	2.7753		2.0245	2.0245
H7	2.1298	1.0978	2.5756	2.6209	3.2781	2.0245		1.7976
H8	2.1298	1.0978	2.5756	3.2781	2.6209	2.0245	1.7976

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.656	C1	C2	H7	108.550
C1	C2	H8	108.550	C2	C1	F3	109.068
C2	C1	F4	111.891	C2	C1	F5	111.891
F3	C1	F4	108.043	F3	C1	F5	108.043
F4	C1	F5	107.760	F6	C2	H7	110.065
F6	C2	H8	110.065	H7	C2	H8	109.920

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

using model chemistry: B1B95/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	0.418
2	C	0.200
3	F	-0.175
4	F	-0.163
5	F	-0.163
6	F	-0.224
7	H	0.054
8	H	0.054

	x	y	z	Total
	-1.248	1.449	0.000	1.912
CHELPG
AIM
ESP

	x	y	z
x	3.314	-0.003	0.000
y	-0.003	3.405	0.000
z	0.000	0.000	3.312

<r²>	132.374
(<r²>)^1/2	11.505

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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