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	hartrees
Energy at 0K	-277.722643
Energy at 298.15K
HF Energy	-276.981429
Nuclear repulsion energy	131.267946

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3168	18.29
2	A'	3130	3130	24.47
3	A'	3069	3069	3.46
4	A'	1479	1479	6.72
5	A'	1447	1447	63.64
6	A'	1385	1385	2.19
7	A'	1165	1165	57.12
8	A'	1158	1158	58.02
9	A'	875	875	11.31
10	A'	559	559	6.33
11	A'	461	461	13.67
12	A"	3161	3161	10.72
13	A"	1480	1480	0.32
14	A"	1385	1385	19.69
15	A"	1151	1151	146.88
16	A"	956	956	66.78
17	A"	379	379	0.12
18	A"	236	236	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.325	0.171	0.000
C2	-0.908	1.044	0.000
H3	1.278	0.721	0.000
F4	0.325	-0.654	1.105
F5	0.325	-0.654	-1.105
H6	-1.804	0.405	0.000
H7	-0.908	1.680	0.898
H8	-0.908	1.680	-0.898

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5098	1.1006	1.3798	1.3798	2.1414	2.1449	2.1449
C2	1.5098		2.2096	2.3714	2.3714	1.1003	1.1006	1.1006
H3	1.1006	2.2096		2.0057	2.0057	3.0983	2.5501	2.5501
F4	1.3798	2.3714	2.0057		2.2109	2.6222	2.6478	3.3137
F5	1.3798	2.3714	2.0057	2.2109		2.6222	3.3137	2.6478
H6	2.1414	1.1003	3.0983	2.6222	2.6222		1.7985	1.7985
H7	2.1449	1.1006	2.5501	2.6478	3.3137	1.7985		1.7958
H8	2.1449	1.1006	2.5501	3.3137	2.6478	1.7985	1.7958

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.256	C1	C2	H7	109.508
C1	C2	H8	109.508	C2	C1	H3	114.750
C2	C1	F4	110.226	C2	C1	F5	110.226
H3	C1	F4	107.390	H3	C1	F5	107.390
F4	C1	F5	106.483	H6	C2	H7	109.609
H6	C2	H8	109.609	H7	C2	H8	109.338

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

using model chemistry: CCSD=FULL/aug-cc-pVDZ

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

using model chemistry: CCSD=FULL/aug-cc-pVDZ

States and conformations

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