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	hartrees
Energy at 0K	-278.141437
Energy at 298.15K
HF Energy	-278.141437
Nuclear repulsion energy	129.857799

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3189	3054	16.29
2	A'	3141	3008	36.70
3	A'	3087	2957	2.36
4	A'	1527	1463	7.11
5	A'	1474	1412	43.95
6	A'	1414	1354	27.62
7	A'	1192	1141	33.56
8	A'	1135	1087	85.49
9	A'	882	845	11.94
10	A'	542	519	9.64
11	A'	436	418	16.01
12	A"	3182	3047	8.83
13	A"	1530	1465	4.34
14	A"	1401	1342	30.60
15	A"	1174	1124	96.75
16	A"	957	916	66.55
17	A"	371	355	0.07
18	A"	253	243	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.325	0.183	0.000
C2	-0.906	1.036	0.000
H3	1.271	0.729	0.000
F4	0.325	-0.655	1.136
F5	0.325	-0.655	-1.136
H6	-1.792	0.397	0.000
H7	-0.927	1.671	0.889
H8	-0.927	1.671	-0.889

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.4977	1.0916	1.4121	1.4121	2.1287	2.1382	2.1382
C2	1.4977		2.1980	2.3805	2.3805	1.0927	1.0927	1.0927
H3	1.0916	2.1980		2.0250	2.0250	3.0811	2.5510	2.5510
F4	1.4121	2.3805	2.0250		2.2728	2.6237	2.6529	3.3287
F5	1.4121	2.3805	2.0250	2.2728		2.6237	3.3287	2.6529
H6	2.1287	1.0927	3.0811	2.6237	2.6237		1.7779	1.7779
H7	2.1382	1.0927	2.5510	2.6529	3.3287	1.7779		1.7785
H8	2.1382	1.0927	2.5510	3.3287	2.6529	1.7779	1.7785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.528	C1	C2	H7	110.287
C1	C2	H8	110.287	C2	C1	H3	115.284
C2	C1	F4	109.751	C2	C1	F5	109.751
H3	C1	F4	107.272	H3	C1	F5	107.272
F4	C1	F5	107.177	H6	C2	H7	108.881
H6	C2	H8	108.881	H7	C2	H8	108.944

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

using model chemistry: B3PW91/6-31G

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	0.418
2	C	-0.530
3	H	0.174
4	F	-0.324
5	F	-0.324
6	H	0.208
7	H	0.190
8	H	0.190

	x	y	z	Total
	-0.403	2.607	0.000	2.638
CHELPG
AIM
ESP

	x	y	z
x	3.158	-0.066	0.000
y	-0.066	3.244	0.000
z	0.000	0.000	3.405

<r²>	73.884
(<r²>)^1/2	8.596

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

using model chemistry: B3PW91/6-31G

States and conformations

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