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	hartrees
Energy at 0K	-476.730798
Energy at 298.15K	-476.734714
HF Energy	-476.730798
Nuclear repulsion energy	269.782377

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3006	2964	19.25
2	A'	1460	1439	3.92
3	A'	1400	1381	7.50
4	A'	1247	1230	153.09
5	A'	1112	1097	286.31
6	A'	1069	1054	81.00
7	A'	809	797	16.54
8	A'	641	632	27.82
9	A'	528	521	5.82
10	A'	396	390	0.48
11	A'	214	211	2.67
12	A"	3066	3023	15.81
13	A"	1273	1255	78.81
14	A"	1155	1139	118.84
15	A"	942	929	84.22
16	A"	514	507	0.80
17	A"	340	335	1.06
18	A"	108	107	4.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.365	0.189	0.000
C2	-1.161	0.244	0.000
F3	0.848	1.459	0.000
F4	0.848	-0.442	1.091
F5	0.848	-0.442	-1.091
F6	-1.682	-1.035	0.000
H7	-1.492	0.774	0.899
H8	-1.492	0.774	-0.899

	C1	C2	F3	F4	F5	F6	H7	H8
C1		1.5271	1.3582	1.3499	1.3499	2.3852	2.1445	2.1445
C2	1.5271		2.3475	2.3866	2.3866	1.3809	1.0950	1.0950
F3	1.3582	2.3475		2.1921	2.1921	3.5522	2.5981	2.5981
F4	1.3499	2.3866	2.1921		2.1824	2.8178	2.6437	3.3036
F5	1.3499	2.3866	2.1921	2.1824		2.8178	3.3036	2.6437
F6	2.3852	1.3809	3.5522	2.8178	2.8178		2.0292	2.0292
H7	2.1445	1.0950	2.5981	2.6437	3.3036	2.0292		1.7984
H8	2.1445	1.0950	2.5981	3.3036	2.6437	2.0292	1.7984

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	110.461	C1	C2	H7	108.607
C1	C2	H8	108.607	C2	C1	F3	108.947
C2	C1	F4	111.280	C2	C1	F5	111.280
F3	C1	F4	108.519	F3	C1	F5	108.519
F4	C1	F5	108.216	F6	C2	H7	109.675
F6	C2	H8	109.675	H7	C2	H8	109.794

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

using model chemistry: B97D3/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	0.446
2	C	0.093
3	F	-0.160
4	F	-0.150
5	F	-0.150
6	F	-0.204
7	H	0.062
8	H	0.062

	x	y	z	Total
	-1.206	1.412	0.000	1.857
CHELPG
AIM
ESP

	x	y	z
x	4.160	0.058	0.000
y	0.058	4.188	0.000
z	0.000	0.000	3.993

<r²>	135.397
(<r²>)^1/2	11.636

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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