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	hartrees
Energy at 0K	-476.301703
Energy at 298.15K	-476.305552
Nuclear repulsion energy	269.474365

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2998	2949	18.95
2	A'	1479	1455	2.89
3	A'	1417	1394	10.19
4	A'	1271	1250	155.59
5	A'	1164	1145	255.43
6	A'	1100	1082	63.88
7	A'	822	809	14.32
8	A'	637	626	24.91
9	A'	523	514	6.88
10	A'	392	385	0.55
11	A'	202	199	2.42
12	A"	3054	3003	22.40
13	A"	1290	1269	115.59
14	A"	1182	1162	73.67
15	A"	961	946	60.30
16	A"	505	496	1.33
17	A"	337	331	1.04
18	A"	102	101	3.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.364	0.193	0.000
C2	-1.160	0.241	0.000
F3	0.844	1.467	0.000
F4	0.844	-0.442	1.095
F5	0.844	-0.442	-1.095
F6	-1.667	-1.045	0.000
H7	-1.497	0.781	0.902
H8	-1.497	0.781	-0.902

	C1	C2	F3	F4	F5	F6	H7	H8
C1		1.5247	1.3617	1.3538	1.3538	2.3782	2.1499	2.1499
C2	1.5247		2.3493	2.3836	2.3836	1.3822	1.1043	1.1043
F3	1.3617	2.3493		2.2007	2.2007	3.5516	2.6004	2.6004
F4	1.3538	2.3836	2.2007		2.1906	2.8048	2.6478	3.3112
F5	1.3538	2.3836	2.2007	2.1906		2.8048	3.3112	2.6478
F6	2.3782	1.3822	3.5516	2.8048	2.8048		2.0442	2.0442
H7	2.1499	1.1043	2.6004	2.6478	3.3112	2.0442		1.8046
H8	2.1499	1.1043	2.6004	3.3112	2.6478	2.0442	1.8046

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.693	C1	C2	H7	108.664
C1	C2	H8	108.664	C2	C1	F3	108.833
C2	C1	F4	111.666	C2	C1	F5	111.666
F3	C1	F4	108.277	F3	C1	F5	108.277
F4	C1	F5	108.009	F6	C2	H7	110.097
F6	C2	H8	110.097	H7	C2	H8	109.593

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

using model chemistry: PBEPBEultrafine/6-31G*

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	0.683
2	C	-0.091
3	F	-0.234
4	F	-0.224
5	F	-0.224
6	F	-0.255
7	H	0.172
8	H	0.172

	x	y	z	Total
	-1.039	1.292	0.000	1.658
CHELPG
AIM
ESP

	x	y	z
x	3.643	0.011	0.000
y	0.011	3.709	0.000
z	0.000	0.000	3.617

<r²>	134.927
(<r²>)^1/2	11.616

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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