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	hartrees
Energy at 0K	-277.946545
Energy at 298.15K
HF Energy	-277.059159
Nuclear repulsion energy	132.557201

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3044	15.04
2	A'	3114	2997	26.63
3	A'	3073	2957	2.75
4	A'	1509	1452	5.02
5	A'	1466	1411	64.18
6	A'	1414	1361	2.04
7	A'	1183	1138	66.70
8	A'	1173	1128	57.36
9	A'	888	855	8.05
10	A'	575	553	5.65
11	A'	473	455	13.27
12	A"	3160	3041	8.99
13	A"	1510	1453	0.48
14	A"	1408	1355	20.92
15	A"	1177	1133	153.55
16	A"	977	940	61.44
17	A"	385	371	0.13
18	A"	234	226	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.323	0.166	0.000
C2	-0.903	1.034	0.000
H3	1.263	0.718	0.000
F4	0.323	-0.647	1.094
F5	0.323	-0.647	-1.094
H6	-1.789	0.400	0.000
H7	-0.907	1.664	0.888
H8	-0.907	1.664	-0.888

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5022	1.0901	1.3633	1.3633	2.1256	2.1321	2.1321
C2	1.5022		2.1896	2.3507	2.3507	1.0893	1.0891	1.0891
H3	1.0901	2.1896		1.9860	1.9860	3.0694	2.5291	2.5291
F4	1.3633	2.3507	1.9860		2.1882	2.5994	2.6260	3.2838
F5	1.3633	2.3507	1.9860	2.1882		2.5994	3.2838	2.6260
H6	2.1256	1.0893	3.0694	2.5994	2.5994		1.7786	1.7786
H7	2.1321	1.0891	2.5291	2.6260	3.2838	1.7786		1.7767
H8	2.1321	1.0891	2.5291	3.2838	2.6260	1.7786	1.7767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.175	C1	C2	H7	109.699
C1	C2	H8	109.699	C2	C1	H3	114.336
C2	C1	F4	110.145	C2	C1	F5	110.145
H3	C1	F4	107.574	H3	C1	F5	107.574
F4	C1	F5	106.749	H6	C2	H7	109.470
H6	C2	H8	109.470	H7	C2	H8	109.314

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

using model chemistry: QCISD/aug-cc-pVTZ

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: QCISD/aug-cc-pVTZ

States and conformations

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