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	hartrees
Energy at 0K	-278.080747
Energy at 298.15K
HF Energy	-277.869109
Nuclear repulsion energy	131.879654

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'	3181	3046	12.99	47.79	0.73	0.84
2	A'	3100	2969	51.44	131.70	0.23	0.38
3	A'	3083	2952	4.88	100.67	0.02	0.04
4	A'	1474	1411	9.01	12.64	0.74	0.85
5	A'	1441	1380	77.32	2.38	0.45	0.62
6	A'	1384	1325	2.73	0.73	0.73	0.84
7	A'	1162	1113	53.97	1.72	0.17	0.29
8	A'	1159	1110	75.37	4.67	0.66	0.80
9	A'	880	843	9.79	5.75	0.22	0.37
10	A'	566	542	6.08	0.93	0.54	0.70
11	A'	465	445	12.86	1.08	0.65	0.79
12	A"	3179	3045	9.86	59.42	0.75	0.86
13	A"	1477	1415	0.01	8.80	0.75	0.86
14	A"	1394	1335	32.16	9.54	0.75	0.86
15	A"	1164	1114	143.80	2.59	0.75	0.86
16	A"	960	919	55.94	3.72	0.75	0.86
17	A"	378	362	0.05	0.40	0.75	0.86
18	A"	240	230	0.10	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.324	0.165	0.000
C2	-0.904	1.034	0.000
H3	1.272	0.728	0.000
F4	0.324	-0.648	1.103
F5	0.324	-0.648	-1.103
H6	-1.797	0.394	0.000
H7	-0.915	1.671	0.896
H8	-0.915	1.671	-0.896

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5046	1.1017	1.3701	1.3701	2.1340	2.1457	2.1457
C2	1.5046		2.1972	2.3567	2.3567	1.0991	1.0987	1.0987
H3	1.1017	2.1972		2.0013	2.0013	3.0871	2.5441	2.5441
F4	1.3701	2.3567	2.0013		2.2059	2.6083	2.6368	3.3021
F5	1.3701	2.3567	2.0013	2.2059		2.6083	3.3021	2.6368
H6	2.1340	1.0991	3.0871	2.6083	2.6083		1.7918	1.7918
H7	2.1457	1.0987	2.5441	2.6368	3.3021	1.7918		1.7911
H8	2.1457	1.0987	2.5441	3.3021	2.6368	1.7918	1.7911

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.092	C1	C2	H7	110.039
C1	C2	H8	110.039	C2	C1	H3	114.027
C2	C1	F4	110.038	C2	C1	F5	110.038
H3	C1	F4	107.628	H3	C1	F5	107.628
F4	C1	F5	107.222	H6	C2	H7	109.227
H6	C2	H8	109.227	H7	C2	H8	109.199

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

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	C	0.374
2	C	-0.072
3	H	0.013
4	F	-0.229
5	F	-0.229
6	H	0.054
7	H	0.045
8	H	0.045

	x	y	z	Total
	-0.308	2.048	0.000	2.071
CHELPG
AIM
ESP

	x	y	z
x	3.522	-0.086	-0.000
y	-0.086	3.461	0.002
z	-0.000	0.002	3.477

<r²>	72.260
(<r²>)^1/2	8.501

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

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

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