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	hartrees
Energy at 0K	-469.966622
Energy at 298.15K	-469.969901
Nuclear repulsion energy	260.859077

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3269	2887	5.92
2	A'	1638	1446	0.73
3	A'	1483	1310	7.34
4	A'	1322	1168	106.75
5	A'	1231	1087	10.60
6	A'	1206	1065	93.82
7	A'	820	724	0.18
8	A'	608	537	16.57
9	A'	486	429	6.51
10	A'	363	320	1.05
11	A'	180	159	0.76
12	A"	3374	2980	4.34
13	A"	1402	1238	96.32
14	A"	1263	1116	16.52
15	A"	990	874	7.96
16	A"	473	418	2.67
17	A"	301	266	0.41
18	A"	35	31	1.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.395	0.201	0.000
C2	-1.222	0.225	0.000
F3	0.883	1.508	0.000
F4	0.883	-0.452	1.129
F5	0.883	-0.452	-1.129
F6	-1.753	-1.065	0.000
H7	-1.544	0.795	0.902
H8	-1.544	0.795	-0.902

	C1	C2	F3	F4	F5	F6	H7	H8
C1		1.6171	1.3949	1.3929	1.3929	2.4934	2.2193	2.2193
C2	1.6171		2.4652	2.4827	2.4827	1.3951	1.1142	1.1142
F3	1.3949	2.4652		2.2622	2.2622	3.6836	2.6855	2.6855
F4	1.3929	2.4827	2.2622		2.2588	2.9322	2.7379	3.4013
F5	1.3929	2.4827	2.2622	2.2588		2.9322	3.4013	2.7379
F6	2.4934	1.3951	3.6836	2.9322	2.9322		2.0776	2.0776
H7	2.2193	1.1142	2.6855	2.7379	3.4013	2.0776		1.8031
H8	2.2193	1.1142	2.6855	3.4013	2.7379	2.0776	1.8031

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	111.526	C1	C2	H7	107.254
C1	C2	H8	107.254	C2	C1	F3	109.638
C2	C1	F4	110.918	C2	C1	F5	110.918
F3	C1	F4	108.472	F3	C1	F5	108.472
F4	C1	F5	108.350	F6	C2	H7	111.286
F6	C2	H8	111.286	H7	C2	H8	108.028

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

using model chemistry: B1B95/STO-3G

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	0.294
2	C	-0.059
3	F	-0.106
4	F	-0.103
5	F	-0.103
6	F	-0.095
7	H	0.086
8	H	0.086

	x	y	z	Total
	-0.706	0.828	0.000	1.088
CHELPG
AIM
ESP

	x	y	z
x	2.071	0.122	0.000
y	0.122	2.240	0.000
z	0.000	0.000	1.995

<r²>	141.747
(<r²>)^1/2	11.906

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

using model chemistry: B1B95/STO-3G

States and conformations

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