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	hartrees
Energy at 0K	-276.725658
Energy at 298.15K
HF Energy	-276.725658
Nuclear repulsion energy	130.652709

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	10.93	39.35	0.70	0.82
2	A'	3124	3124	54.11	105.13	0.29	0.45
3	A'	3113	3113	2.12	77.58	0.02	0.04
4	A'	1556	1556	6.26	20.51	0.75	0.86
5	A'	1488	1488	46.49	3.74	0.74	0.85
6	A'	1454	1454	29.89	3.49	0.75	0.86
7	A'	1197	1197	36.05	1.86	0.12	0.21
8	A'	1149	1149	86.73	5.35	0.74	0.85
9	A'	893	893	5.46	7.00	0.20	0.34
10	A'	553	553	7.20	1.02	0.55	0.71
11	A'	445	445	15.10	1.28	0.67	0.80
12	A"	3199	3199	5.87	52.33	0.75	0.86
13	A"	1562	1562	1.95	15.31	0.75	0.86
14	A"	1451	1451	40.68	12.17	0.75	0.86
15	A"	1222	1222	97.96	4.08	0.75	0.86
16	A"	1008	1008	34.65	5.50	0.75	0.86
17	A"	362	362	0.01	0.37	0.75	0.86
18	A"	258	258	0.11	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.328	0.171	0.000
C2	-0.911	1.028	0.000
H3	1.247	0.760	0.000
F4	0.328	-0.647	1.128
F5	0.328	-0.647	-1.128
H6	-1.791	0.382	0.000
H7	-0.928	1.657	0.891
H8	-0.928	1.657	-0.891

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5070	1.0914	1.3935	1.3935	2.1296	2.1405	2.1405
C2	1.5070		2.1750	2.3697	2.3697	1.0919	1.0909	1.0909
H3	1.0914	2.1750		2.0239	2.0239	3.0616	2.5164	2.5164
F4	1.3935	2.3697	2.0239		2.2563	2.6119	2.6352	3.3115
F5	1.3935	2.3697	2.0239	2.2563		2.6119	3.3115	2.6352
H6	2.1296	1.0919	3.0616	2.6119	2.6119		1.7792	1.7792
H7	2.1405	1.0909	2.5164	2.6352	3.3115	1.7792		1.7826
H8	2.1405	1.0909	2.5164	3.3115	2.6352	1.7792	1.7826

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.010	C1	C2	H7	109.925
C1	C2	H8	109.925	C2	C1	H3	112.676
C2	C1	F4	109.511	C2	C1	F5	109.511
H3	C1	F4	108.460	H3	C1	F5	108.460
F4	C1	F5	108.112	H6	C2	H7	109.193
H6	C2	H8	109.193	H7	C2	H8	109.574

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

using model chemistry: wB97X-D/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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Number	Element	Mulliken
1	C	0.386
2	C	-0.700
3	H	0.210
4	F	-0.308
5	F	-0.308
6	H	0.253
7	H	0.234
8	H	0.234

	x	y	z	Total
	-0.315	2.215	0.000	2.237
CHELPG
AIM
ESP

	x	y	z
x	2.980	-0.017	0.000
y	-0.017	2.990	0.000
z	0.000	0.000	3.104

<r²>	73.070
(<r²>)^1/2	8.548

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

using model chemistry: wB97X-D/3-21G

States and conformations

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