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	hartrees
Energy at 0K	-277.687206
Energy at 298.15K
HF Energy	-276.982687
Nuclear repulsion energy	131.092468

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'	3198	3198	11.71	29.64	0.67	0.80
2	A'	3150	3150	26.33	104.88	0.24	0.39
3	A'	3086	3086	2.39	155.36	0.01	0.01
4	A'	1477	1477	5.87	4.42	0.75	0.86
5	A'	1435	1435	68.12	0.81	0.31	0.47
6	A'	1376	1376	0.56	0.53	0.56	0.72
7	A'	1162	1162	35.90	3.07	0.31	0.47
8	A'	1142	1142	81.72	3.58	0.28	0.44
9	A'	870	870	12.12	7.41	0.09	0.17
10	A'	555	555	6.07	1.03	0.23	0.37
11	A'	457	457	12.52	0.87	0.64	0.78
12	A"	3192	3192	6.91	45.62	0.75	0.86
13	A"	1477	1477	0.71	3.11	0.75	0.86
14	A"	1374	1374	15.30	3.64	0.75	0.86
15	A"	1129	1129	144.74	2.15	0.75	0.86
16	A"	937	937	80.64	2.68	0.75	0.86
17	A"	379	379	0.20	0.39	0.75	0.86
18	A"	238	238	0.05	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.323	0.173	0.000
C2	-0.905	1.043	0.000
H3	1.278	0.718	0.000
F4	0.323	-0.654	1.111
F5	0.323	-0.654	-1.111
H6	-1.801	0.407	0.000
H7	-0.904	1.679	0.896
H8	-0.904	1.679	-0.896

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5056	1.0990	1.3849	1.3849	2.1371	2.1395	2.1395
C2	1.5056		2.2071	2.3714	2.3714	1.0982	1.0986	1.0986
H3	1.0990	2.2071		2.0068	2.0068	3.0942	2.5467	2.5467
F4	1.3849	2.3714	2.0068		2.2219	2.6216	2.6449	3.3130
F5	1.3849	2.3714	2.0068	2.2219		2.6216	3.3130	2.6449
H6	2.1371	1.0982	3.0942	2.6216	2.6216		1.7956	1.7956
H7	2.1395	1.0986	2.5467	2.6449	3.3130	1.7956		1.7916
H8	2.1395	1.0986	2.5467	3.3130	2.6449	1.7956	1.7916

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.325	C1	C2	H7	109.486
C1	C2	H8	109.486	C2	C1	H3	114.958
C2	C1	F4	110.182	C2	C1	F5	110.182
H3	C1	F4	107.228	H3	C1	F5	107.228
F4	C1	F5	106.685	H6	C2	H7	109.638
H6	C2	H8	109.638	H7	C2	H8	109.254

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

using model chemistry: MP2/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: MP2/daug-cc-pVDZ

States and conformations

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