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	hartrees
Energy at 0K	-276.924570
Energy at 298.15K
HF Energy	-276.924570
Nuclear repulsion energy	130.646034

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'	3391	3053	51.12	63.00	0.15	0.26
2	A'	3338	3005	10.74	69.56	0.71	0.83
3	A'	3237	2914	8.60	144.02	0.02	0.04
4	A'	1632	1469	8.59	13.26	0.75	0.86
5	A'	1590	1431	43.91	1.47	0.45	0.62
6	A'	1519	1368	26.88	2.63	0.65	0.79
7	A'	1272	1145	31.86	5.64	0.37	0.54
8	A'	1216	1095	109.61	6.04	0.68	0.81
9	A'	921	829	25.24	10.06	0.15	0.25
10	A'	573	516	14.94	1.55	0.43	0.60
11	A'	468	422	23.63	1.42	0.69	0.82
12	A"	3333	3001	22.31	52.20	0.75	0.86
13	A"	1636	1473	6.89	12.44	0.75	0.86
14	A"	1497	1348	34.29	6.00	0.75	0.86
15	A"	1250	1125	122.39	5.88	0.75	0.86
16	A"	1017	915	115.34	9.47	0.75	0.86
17	A"	394	355	0.00	0.39	0.75	0.86
18	A"	228	205	0.11	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.325	0.184	0.000
C2	-0.907	1.047	0.000
H3	1.263	0.710	0.000
F4	0.325	-0.659	1.118
F5	0.325	-0.659	-1.118
H6	-1.790	0.425	0.000
H7	-0.916	1.673	0.881
H8	-0.916	1.673	-0.881

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5047	1.0751	1.4003	1.4003	2.1290	2.1295	2.1295
C2	1.5047		2.1961	2.3836	2.3836	1.0805	1.0811	1.0811
H3	1.0751	2.1961		2.0009	2.0009	3.0663	2.5399	2.5399
F4	1.4003	2.3836	2.0009		2.2361	2.6267	2.6527	3.3134
F5	1.4003	2.3836	2.0009	2.2361		2.6267	3.3134	2.6527
H6	2.1290	1.0805	3.0663	2.6267	2.6267		1.7610	1.7610
H7	2.1295	1.0811	2.5399	2.6527	3.3134	1.7610		1.7628
H8	2.1295	1.0811	2.5399	3.3134	2.6527	1.7610	1.7628

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.786	C1	C2	H7	109.795
C1	C2	H8	109.795	C2	C1	H3	115.696
C2	C1	F4	110.217	C2	C1	F5	110.217
H3	C1	F4	107.126	H3	C1	F5	107.126
F4	C1	F5	105.957	H6	C2	H7	109.106
H6	C2	H8	109.106	H7	C2	H8	109.233

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

using model chemistry: HF/SDD

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	0.471
2	C	-0.564
3	H	0.179
4	F	-0.358
5	F	-0.358
6	H	0.227
7	H	0.201
8	H	0.201

	x	y	z	Total
	-0.396	3.334	0.000	3.357
CHELPG
AIM
ESP

	x	y	z
x	2.827	-0.036	0.000
y	-0.036	3.031	0.000
z	0.000	0.000	3.189

<r²>	73.806
(<r²>)^1/2	8.591

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

using model chemistry: HF/SDD

States and conformations

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