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	hartrees
Energy at 0K	-278.066096
Energy at 298.15K
HF Energy	-277.858198
Nuclear repulsion energy	132.119393

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'	3203	3203	14.89	42.36	0.74	0.85
2	A'	3122	3122	52.88	107.15	0.24	0.39
3	A'	3108	3108	4.47	85.81	0.02	0.04
4	A'	1525	1525	4.13	15.17	0.75	0.86
5	A'	1475	1475	69.70	3.17	0.69	0.82
6	A'	1423	1423	6.26	1.14	0.75	0.85
7	A'	1188	1188	39.40	1.70	0.05	0.09
8	A'	1168	1168	81.59	5.12	0.75	0.86
9	A'	891	891	7.84	6.61	0.23	0.37
10	A'	568	568	6.33	0.82	0.51	0.68
11	A'	465	465	12.22	1.00	0.65	0.79
12	A"	3199	3199	11.70	52.87	0.75	0.86
13	A"	1527	1527	0.02	10.84	0.75	0.86
14	A"	1435	1435	37.28	9.60	0.75	0.86
15	A"	1190	1190	128.66	2.97	0.75	0.86
16	A"	984	984	53.17	5.08	0.75	0.86
17	A"	382	382	0.06	0.24	0.75	0.86
18	A"	256	256	0.08	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.325	0.166	0.000
C2	-0.906	1.027	0.000
H3	1.262	0.730	0.000
F4	0.325	-0.644	1.104
F5	0.325	-0.644	-1.104
H6	-1.787	0.385	0.000
H7	-0.923	1.658	0.888
H8	-0.923	1.658	-0.888

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5028	1.0926	1.3699	1.3699	2.1233	2.1380	2.1380
C2	1.5028		2.1883	2.3515	2.3515	1.0893	1.0892	1.0892
H3	1.0926	2.1883		1.9958	1.9958	3.0676	2.5340	2.5340
F4	1.3699	2.3515	1.9958		2.2089	2.5961	2.6275	3.2902
F5	1.3699	2.3515	1.9958	2.2089		2.5961	3.2902	2.6275
H6	2.1233	1.0893	3.0676	2.5961	2.5961		1.7759	1.7759
H7	2.1380	1.0892	2.5340	2.6275	3.2902	1.7759		1.7754
H8	2.1380	1.0892	2.5340	3.2902	2.6275	1.7759	1.7754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	108.961	C1	C2	H7	110.126
C1	C2	H8	110.126	C2	C1	H3	114.018
C2	C1	F4	109.804	C2	C1	F5	109.804
H3	C1	F4	107.760	H3	C1	F5	107.760
F4	C1	F5	107.465	H6	C2	H7	109.215
H6	C2	H8	109.215	H7	C2	H8	109.178

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

using model chemistry: B2PLYP=FULL/6-31G**

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/6-31G**

States and conformations

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