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	hartrees
Energy at 0K	-476.984132
Energy at 298.15K	-476.988131
HF Energy	-476.984132
Nuclear repulsion energy	271.260296

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3066	2966	14.03
2	A'	1491	1443	6.27
3	A'	1434	1387	8.91
4	A'	1284	1242	141.15
5	A'	1152	1115	281.91
6	A'	1097	1062	94.66
7	A'	835	808	16.83
8	A'	657	635	31.57
9	A'	540	523	7.24
10	A'	405	392	0.60
11	A'	218	211	2.88
12	A"	3123	3022	7.04
13	A"	1302	1260	95.77
14	A"	1185	1146	116.71
15	A"	970	938	76.00
16	A"	526	509	1.22
17	A"	348	337	1.48
18	A"	108	105	5.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.367	0.194	0.000
C2	-1.158	0.235	0.000
F3	0.842	1.454	0.000
F4	0.842	-0.434	1.083
F5	0.842	-0.434	-1.083
F6	-1.666	-1.042	0.000
H7	-1.496	0.761	0.893
H8	-1.496	0.761	-0.893

	C1	C2	F3	F4	F5	F6	H7	H8
C1		1.5262	1.3459	1.3390	1.3390	2.3791	2.1427	2.1427
C2	1.5262		2.3422	2.3710	2.3710	1.3738	1.0904	1.0904
F3	1.3459	2.3422		2.1761	2.1761	3.5375	2.5966	2.5966
F4	1.3390	2.3710	2.1761		2.1666	2.7983	2.6325	3.2864
F5	1.3390	2.3710	2.1761	2.1666		2.7983	3.2864	2.6325
F6	2.3791	1.3738	3.5375	2.7983	2.7983		2.0193	2.0193
H7	2.1427	1.0904	2.5966	2.6325	3.2864	2.0193		1.7865
H8	2.1427	1.0904	2.5966	3.2864	2.6325	2.0193	1.7865

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	110.132	C1	C2	H7	108.809
C1	C2	H8	108.809	C2	C1	F3	109.113
C2	C1	F4	111.521	C2	C1	F5	111.521
F3	C1	F4	108.290	F3	C1	F5	108.290
F4	C1	F5	108.000	F6	C2	H7	109.531
F6	C2	H8	109.531	H7	C2	H8	110.014

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

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	1.172
2	C	-0.179
3	F	-0.360
4	F	-0.350
5	F	-0.350
6	F	-0.411
7	H	0.240
8	H	0.240

	x	y	z	Total
	-1.352	1.564	0.000	2.067
CHELPG
AIM
ESP

	x	y	z
x	4.702	0.089	0.000
y	0.089	4.693	0.000
z	0.000	0.000	4.451

<r²>	134.591
(<r²>)^1/2	11.601

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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