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	hartrees
Energy at 0K	-278.284672
Energy at 298.15K
HF Energy	-278.284672
Nuclear repulsion energy	129.714377

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'	3066	3060	14.34	37.17	0.72	0.83
2	A'	3004	2999	30.93	131.05	0.23	0.37
3	A'	2979	2973	3.44	159.93	0.00	0.01
4	A'	1416	1414	4.35	4.61	0.75	0.86
5	A'	1362	1359	51.05	0.83	0.69	0.82
6	A'	1318	1316	5.95	1.13	0.44	0.61
7	A'	1106	1104	18.57	2.44	0.04	0.08
8	A'	1065	1062	109.11	3.89	0.66	0.79
9	A'	826	824	12.74	7.42	0.12	0.22
10	A'	530	529	6.16	1.14	0.26	0.41
11	A'	434	433	10.18	1.06	0.68	0.81
12	A"	3057	3051	10.13	55.67	0.75	0.86
13	A"	1415	1413	1.23	3.82	0.75	0.86
14	A"	1300	1297	10.75	4.01	0.75	0.86
15	A"	1060	1058	105.02	1.73	0.75	0.86
16	A"	860	858	124.14	3.58	0.75	0.86
17	A"	366	365	0.42	0.55	0.75	0.86
18	A"	213	212	0.05	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.324	0.176	0.000
C2	-0.909	1.057	0.000
H3	1.291	0.715	0.000
F4	0.324	-0.663	1.125
F5	0.324	-0.663	-1.125
H6	-1.816	0.428	0.000
H7	-0.905	1.698	0.899
H8	-0.905	1.698	-0.899

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5152	1.1062	1.4034	1.4034	2.1551	2.1532	2.1532
C2	1.5152		2.2258	2.3965	2.3965	1.1037	1.1043	1.1043
H3	1.1062	2.2258		2.0241	2.0241	3.1198	2.5685	2.5685
F4	1.4034	2.3965	2.0241		2.2498	2.6527	2.6716	3.3441
F5	1.4034	2.3965	2.0241	2.2498		2.6527	3.3441	2.6716
H6	2.1551	1.1037	3.1198	2.6527	2.6527		1.8029	1.8029
H7	2.1532	1.1043	2.5685	2.6716	3.3441	1.8029		1.7980
H8	2.1532	1.1043	2.5685	3.3441	2.6716	1.8029	1.7980

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.751	C1	C2	H7	109.571
C1	C2	H8	109.571	C2	C1	H3	115.335
C2	C1	F4	110.334	C2	C1	F5	110.334
H3	C1	F4	106.923	H3	C1	F5	106.923
F4	C1	F5	106.557	H6	C2	H7	109.470
H6	C2	H8	109.470	H7	C2	H8	108.990

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

using model chemistry: BLYP/aug-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	1.308
2	C	0.797
3	H	-0.518
4	F	-0.411
5	F	-0.411
6	H	-0.260
7	H	-0.253
8	H	-0.253

	x	y	z	Total
	-0.398	2.354	0.000	2.388
CHELPG
AIM
ESP

	x	y	z
x	4.672	-0.254	0.000
y	-0.254	4.777	0.000
z	0.000	0.000	4.765

<r²>	74.662
(<r²>)^1/2	8.641

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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