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	hartrees
Energy at 0K	-277.619337
Energy at 298.15K
HF Energy	-276.984394
Nuclear repulsion energy	132.265866

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3250	3250	22.69
2	A'	3217	3217	22.69
3	A'	3151	3151	3.28
4	A'	1525	1525	10.36
5	A'	1497	1497	65.22
6	A'	1431	1431	1.51
7	A'	1204	1204	104.92
8	A'	1197	1197	22.13
9	A'	903	903	11.29
10	A'	581	581	6.38
11	A'	478	478	14.46
12	A"	3245	3245	11.42
13	A"	1525	1525	0.24
14	A"	1433	1433	21.70
15	A"	1194	1194	164.61
16	A"	991	991	65.17
17	A"	391	391	0.12
18	A"	243	243	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.322	0.166	0.000
C2	-0.901	1.040	0.000
H3	1.267	0.715	0.000
F4	0.322	-0.650	1.096
F5	0.322	-0.650	-1.096
H6	-1.796	0.412	0.000
H7	-0.899	1.672	0.891
H8	-0.899	1.672	-0.891

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5033	1.0926	1.3666	1.3666	2.1322	2.1339	2.1339
C2	1.5033		2.1927	2.3566	2.3566	1.0926	1.0928	1.0928
H3	1.0926	2.1927		1.9892	1.9892	3.0778	2.5303	2.5303
F4	1.3666	2.3566	1.9892		2.1918	2.6106	2.6320	3.2914
F5	1.3666	2.3566	1.9892	2.1918		2.6106	3.2914	2.6320
H6	2.1322	1.0926	3.0778	2.6106	2.6106		1.7851	1.7851
H7	2.1339	1.0928	2.5303	2.6320	3.2914	1.7851		1.7819
H8	2.1339	1.0928	2.5303	3.2914	2.6320	1.7851	1.7819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.424	C1	C2	H7	109.546
C1	C2	H8	109.546	C2	C1	H3	114.344
C2	C1	F4	110.311	C2	C1	F5	110.311
H3	C1	F4	107.452	H3	C1	F5	107.452
F4	C1	F5	106.632	H6	C2	H7	109.538
H6	C2	H8	109.538	H7	C2	H8	109.234

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

using model chemistry: CISD/daug-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: CISD/daug-cc-pVDZ

States and conformations

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