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	hartrees
Energy at 0K	-278.172734
Energy at 298.15K
HF Energy	-277.930269
Nuclear repulsion energy	132.194037

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'	3172	3172	25.12	36.08	0.66	0.80
2	A'	3127	3127	42.76	116.04	0.32	0.48
3	A'	3085	3085	4.06	107.78	0.02	0.03
4	A'	1519	1519	5.90	10.34	0.75	0.86
5	A'	1469	1469	77.63	3.05	0.44	0.61
6	A'	1417	1417	5.41	0.87	0.74	0.85
7	A'	1183	1183	30.34	1.14	0.02	0.04
8	A'	1156	1156	107.03	4.32	0.75	0.86
9	A'	884	884	10.18	5.73	0.23	0.38
10	A'	571	571	6.82	1.00	0.54	0.70
11	A'	470	470	13.32	1.12	0.66	0.79
12	A"	3168	3168	14.38	55.44	0.75	0.86
13	A"	1520	1520	0.65	7.68	0.75	0.86
14	A"	1429	1429	29.42	9.11	0.75	0.86
15	A"	1171	1171	134.14	2.53	0.75	0.86
16	A"	965	965	77.83	4.08	0.75	0.86
17	A"	386	386	0.06	0.41	0.75	0.86
18	A"	251	251	0.09	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.324	0.166	0.000
C2	-0.903	1.032	0.000
H3	1.266	0.716	0.000
F4	0.324	-0.646	1.102
F5	0.324	-0.646	-1.102
H6	-1.788	0.396	0.000
H7	-0.918	1.663	0.888
H8	-0.918	1.663	-0.888

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5016	1.0910	1.3687	1.3687	2.1246	2.1384	2.1384
C2	1.5016		2.1920	2.3524	2.3524	1.0898	1.0898	1.0898
H3	1.0910	2.1920		1.9890	1.9890	3.0711	2.5409	2.5409
F4	1.3687	2.3524	1.9890		2.2043	2.6002	2.6306	3.2916
F5	1.3687	2.3524	1.9890	2.2043		2.6002	3.2916	2.6306
H6	2.1246	1.0898	3.0711	2.6002	2.6002		1.7755	1.7755
H7	2.1384	1.0898	2.5409	2.6306	3.2916	1.7755		1.7758
H8	2.1384	1.0898	2.5409	3.2916	2.6306	1.7755	1.7758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.108	C1	C2	H7	110.201
C1	C2	H8	110.201	C2	C1	H3	114.524
C2	C1	F4	109.993	C2	C1	F5	109.993
H3	C1	F4	107.389	H3	C1	F5	107.389
F4	C1	F5	107.264	H6	C2	H7	109.094
H6	C2	H8	109.094	H7	C2	H8	109.120

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

using model chemistry: B2PLYP=FULL/6-311G*

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/6-311G*

States and conformations

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