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	hartrees
Energy at 0K	-278.243663
Energy at 298.15K
HF Energy	-278.243663
Nuclear repulsion energy	129.340158

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3176	3056	23.71	33.19	0.63	0.77
2	A'	3136	3017	34.06	124.89	0.33	0.50
3	A'	3079	2962	3.93	110.48	0.01	0.03
4	A'	1540	1481	5.85	17.83	0.75	0.86
5	A'	1478	1422	29.69	4.02	0.75	0.86
6	A'	1409	1356	31.19	3.94	0.75	0.86
7	A'	1186	1141	30.99	2.32	0.32	0.48
8	A'	1117	1075	82.58	4.87	0.66	0.80
9	A'	871	838	13.35	7.98	0.18	0.31
10	A'	529	509	9.75	1.25	0.50	0.67
11	A'	424	408	15.33	1.76	0.72	0.84
12	A"	3166	3046	13.14	61.67	0.75	0.86
13	A"	1542	1484	3.69	15.82	0.75	0.86
14	A"	1393	1340	28.58	8.93	0.75	0.86
15	A"	1164	1120	81.31	4.87	0.75	0.86
16	A"	942	906	78.60	6.50	0.75	0.86
17	A"	359	346	0.02	0.53	0.75	0.86
18	A"	250	240	0.09	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.328	0.189	0.000
C2	-0.913	1.036	0.000
H3	1.273	0.732	0.000
F4	0.328	-0.656	1.142
F5	0.328	-0.656	-1.142
H6	-1.793	0.389	0.000
H7	-0.937	1.669	0.890
H8	-0.937	1.669	-0.890

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5030	1.0900	1.4206	1.4206	2.1310	2.1415	2.1415
C2	1.5030		2.2074	2.3891	2.3891	1.0923	1.0926	1.0926
H3	1.0900	2.2074		2.0308	2.0308	3.0856	2.5605	2.5605
F4	1.4206	2.3891	2.0308		2.2850	2.6264	2.6593	3.3374
F5	1.4206	2.3891	2.0308	2.2850		2.6264	3.3374	2.6593
H6	2.1310	1.0923	3.0856	2.6264	2.6264		1.7789	1.7789
H7	2.1415	1.0926	2.5605	2.6593	3.3374	1.7789		1.7795
H8	2.1415	1.0926	2.5605	3.3374	2.6593	1.7789	1.7795

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.373	C1	C2	H7	110.186
C1	C2	H8	110.186	C2	C1	H3	115.786
C2	C1	F4	109.573	C2	C1	F5	109.573
H3	C1	F4	107.236	H3	C1	F5	107.236
F4	C1	F5	107.069	H6	C2	H7	109.011
H6	C2	H8	109.011	H7	C2	H8	109.048

All results from a given calculation for CH₃CHF₂ (Ethane, 1,1-difluoro-)

using model chemistry: TPSSh/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	0.414
2	C	-0.495
3	H	0.170
4	F	-0.322
5	F	-0.322
6	H	0.197
7	H	0.179
8	H	0.179

	x	y	z	Total
	-0.394	2.584	0.000	2.613
CHELPG
AIM
ESP

	x	y	z
x	3.195	-0.082	0.000
y	-0.082	3.297	0.000
z	0.000	0.000	3.465

<r²>	74.348
(<r²>)^1/2	8.623

All results from a given calculation for CH3CHF2 (Ethane, 1,1-difluoro-)

using model chemistry: TPSSh/6-31G

States and conformations

All results from a given calculation for CH₃CHF₂ (Ethane, 1,1-difluoro-)