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	hartrees
Energy at 0K	-278.163499
Energy at 298.15K
HF Energy	-278.163499
Nuclear repulsion energy	130.017496

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'	3198	3198	18.29	32.70	0.62	0.76
2	A'	3160	3160	32.99	112.95	0.34	0.51
3	A'	3095	3095	2.45	104.03	0.01	0.03
4	A'	1537	1537	7.51	17.90	0.75	0.86
5	A'	1489	1489	46.31	3.73	0.73	0.84
6	A'	1427	1427	26.78	3.04	0.75	0.86
7	A'	1200	1200	33.03	2.40	0.31	0.48
8	A'	1145	1145	87.39	4.98	0.66	0.80
9	A'	888	888	12.81	7.49	0.19	0.32
10	A'	548	548	10.59	1.16	0.48	0.65
11	A'	442	442	16.67	1.66	0.71	0.83
12	A"	3191	3191	8.73	57.06	0.75	0.86
13	A"	1539	1539	4.91	15.38	0.75	0.86
14	A"	1416	1416	32.25	8.95	0.75	0.86
15	A"	1186	1186	98.30	4.72	0.75	0.86
16	A"	967	967	68.11	6.34	0.75	0.86
17	A"	378	378	0.06	0.51	0.75	0.86
18	A"	253	253	0.09	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.326	0.183	0.000
C2	-0.907	1.035	0.000
H3	1.269	0.730	0.000
F4	0.326	-0.654	1.134
F5	0.326	-0.654	-1.134
H6	-1.792	0.395	0.000
H7	-0.927	1.668	0.889
H8	-0.927	1.668	-0.889

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.4991	1.0899	1.4092	1.4092	2.1287	2.1369	2.1369
C2	1.4991		2.1974	2.3789	2.3789	1.0919	1.0918	1.0918
H3	1.0899	2.1974		2.0220	2.0220	3.0791	2.5479	2.5479
F4	1.4092	2.3789	2.0220		2.2677	2.6216	2.6499	3.3249
F5	1.4092	2.3789	2.0220	2.2677		2.6216	3.3249	2.6499
H6	2.1287	1.0919	3.0791	2.6216	2.6216		1.7777	1.7777
H7	2.1369	1.0918	2.5479	2.6499	3.3249	1.7777		1.7783
H8	2.1369	1.0918	2.5479	3.3249	2.6499	1.7777	1.7783

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.484	C1	C2	H7	110.145
C1	C2	H8	110.145	C2	C1	H3	115.244
C2	C1	F4	109.730	C2	C1	F5	109.730
H3	C1	F4	107.330	H3	C1	F5	107.330
F4	C1	F5	107.146	H6	C2	H7	108.991
H6	C2	H8	108.991	H7	C2	H8	109.057

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

using model chemistry: wB97X-D/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	0.431
2	C	-0.523
3	H	0.175
4	F	-0.332
5	F	-0.332
6	H	0.206
7	H	0.188
8	H	0.188

	x	y	z	Total
	-0.397	2.674	0.000	2.704
CHELPG
AIM
ESP

	x	y	z
x	3.120	-0.046	0.000
y	-0.046	3.209	0.000
z	0.000	0.000	3.379

<r²>	73.760
(<r²>)^1/2	8.588

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

using model chemistry: wB97X-D/6-31G

States and conformations

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