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	hartrees
Energy at 0K	-109.166450
Energy at 298.15K	-109.170186
Nuclear repulsion energy	148.867088

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3074	2996	9.69
2	A'	1494	1456	8.34
3	A'	1423	1387	3.76
4	A'	1259	1227	120.56
5	A'	1076	1048	248.41
6	A'	1024	998	70.97
7	A'	775	755	29.78
8	A'	596	581	36.41
9	A'	490	477	13.51
10	A'	370	361	1.59
11	A'	206	200	4.92
12	A"	3159	3079	7.07
13	A"	1277	1244	79.38
14	A"	1142	1113	83.09
15	A"	939	915	101.18
16	A"	473	461	2.90
17	A"	321	313	2.12
18	A"	95	93	10.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.352	0.195	0.000
C2	-1.182	0.261	0.000
F3	0.866	1.510	0.000
F4	0.866	-0.454	1.129
F5	0.866	-0.454	-1.129
F6	-1.706	-1.077	0.000
H7	-1.524	0.770	0.905
H8	-1.524	0.770	-0.905

	C1	C2	F3	F4	F5	F6	H7	H8
C1		1.5353	1.4122	1.3999	1.3999	2.4191	2.1602	2.1602
C2	1.5353		2.3993	2.4456	2.4456	1.4364	1.0932	1.0932
F3	1.4122	2.3993		2.2649	2.2649	3.6480	2.6603	2.6603
F4	1.3999	2.4456	2.2649		2.2579	2.8776	2.6942	3.3683
F5	1.3999	2.4456	2.2649	2.2579		2.8776	3.3683	2.6942
F6	2.4191	1.4364	3.6480	2.8776	2.8776		2.0649	2.0649
H7	2.1602	1.0932	2.6603	2.6942	3.3683	2.0649		1.8101
H8	2.1602	1.0932	2.6603	3.3683	2.6942	2.0649	1.8101

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.936	C1	C2	H7	109.385
C1	C2	H8	109.385	C2	C1	F3	108.910
C2	C1	F4	112.774	C2	C1	F5	112.774
F3	C1	F4	107.301	F3	C1	F5	107.301
F4	C1	F5	107.503	F6	C2	H7	108.666
F6	C2	H8	108.666	H7	C2	H8	111.755

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

using model chemistry: B3LYP/CEP-121G

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	0.367
2	C	-0.104
3	F	-0.152
4	F	-0.133
5	F	-0.133
6	F	-0.228
7	H	0.191
8	H	0.191

	x	y	z	Total
	-1.911	2.040	0.000	2.795
CHELPG
AIM
ESP

	x	y	z
x	3.496	0.122	0.000
y	0.122	3.900	0.000
z	0.000	0.000	3.596

<r²>	116.078
(<r²>)^1/2	10.774

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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