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	hartrees
Energy at 0K	-276.484021
Energy at 298.15K
HF Energy	-276.343990
Nuclear repulsion energy	130.364997

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'	3192	3192	15.59	35.78	0.67	0.80
2	A'	3129	3129	53.51	96.73	0.33	0.49
3	A'	3114	3114	2.02	81.34	0.02	0.04
4	A'	1573	1573	4.66	20.10	0.75	0.86
5	A'	1497	1497	30.16	3.53	0.75	0.86
6	A'	1464	1464	36.10	4.20	0.75	0.86
7	A'	1200	1200	30.58	2.03	0.17	0.29
8	A'	1140	1140	81.77	5.57	0.73	0.85
9	A'	888	888	6.54	7.47	0.18	0.31
10	A'	546	546	7.73	1.11	0.55	0.71
11	A'	440	440	15.09	1.32	0.68	0.81
12	A"	3193	3193	8.29	50.63	0.75	0.86
13	A"	1579	1579	1.11	15.35	0.75	0.86
14	A"	1461	1461	42.13	11.98	0.75	0.86
15	A"	1220	1220	80.47	4.37	0.75	0.86
16	A"	1009	1009	39.90	5.96	0.75	0.86
17	A"	354	354	0.01	0.37	0.75	0.86
18	A"	262	262	0.14	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.331	0.175	0.000
C2	-0.918	1.023	0.000
H3	1.246	0.766	0.000
F4	0.331	-0.646	1.133
F5	0.331	-0.646	-1.133
H6	-1.787	0.364	0.000
H7	-0.942	1.650	0.891
H8	-0.942	1.650	-0.891

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5089	1.0897	1.3993	1.3993	2.1263	2.1421	2.1421
C2	1.5089		2.1795	2.3719	2.3719	1.0907	1.0898	1.0898
H3	1.0897	2.1795		2.0284	2.0284	3.0602	2.5232	2.5232
F4	1.3993	2.3719	2.0284		2.2664	2.6057	2.6360	3.3146
F5	1.3993	2.3719	2.0284	2.2664		2.6057	3.3146	2.6360
H6	2.1263	1.0907	3.0602	2.6057	2.6057		1.7778	1.7778
H7	2.1421	1.0898	2.5232	2.6360	3.3146	1.7778		1.7818
H8	2.1421	1.0898	2.5232	3.3146	2.6360	1.7778	1.7818

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	108.692	C1	C2	H7	109.989
C1	C2	H8	109.989	C2	C1	H3	113.026
C2	C1	F4	109.238	C2	C1	F5	109.238
H3	C1	F4	108.531	H3	C1	F5	108.531
F4	C1	F5	108.162	H6	C2	H7	109.240
H6	C2	H8	109.240	H7	C2	H8	109.668

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

using model chemistry: B2PLYP=FULL/3-21G*

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: B2PLYP=FULL/3-21G*

States and conformations

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