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	hartrees
Energy at 0K	-278.046472
Energy at 298.15K
HF Energy	-278.046472
Nuclear repulsion energy	132.493377

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'	3186	3040	12.17	45.80	0.74	0.85
2	A'	3089	2948	5.92	148.56	0.03	0.05
3	A'	3085	2944	53.90	54.07	0.55	0.71
4	A'	1496	1428	6.51	15.53	0.75	0.86
5	A'	1454	1388	80.80	3.18	0.69	0.82
6	A'	1398	1334	2.61	0.98	0.75	0.86
7	A'	1185	1131	83.11	2.81	0.37	0.55
8	A'	1164	1111	42.98	3.76	0.60	0.75
9	A'	890	849	5.50	6.26	0.25	0.40
10	A'	570	544	5.28	0.79	0.57	0.72
11	A'	466	445	12.13	0.93	0.63	0.77
12	A"	3184	3039	9.67	54.50	0.75	0.86
13	A"	1499	1431	0.03	9.91	0.75	0.86
14	A"	1418	1353	38.60	10.99	0.75	0.86
15	A"	1192	1138	147.70	2.80	0.75	0.86
16	A"	977	933	37.59	4.81	0.75	0.86
17	A"	380	362	0.13	0.22	0.75	0.86
18	A"	251	240	0.07	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.324	0.163	0.000
C2	-0.903	1.026	0.000
H3	1.263	0.730	0.000
F4	0.324	-0.643	1.099
F5	0.324	-0.643	-1.099
H6	-1.790	0.388	0.000
H7	-0.919	1.660	0.889
H8	-0.919	1.660	-0.889

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5008	1.0972	1.3625	1.3625	2.1258	2.1399	2.1399
C2	1.5008		2.1863	2.3453	2.3453	1.0924	1.0920	1.0920
H3	1.0972	2.1863		1.9937	1.9937	3.0718	2.5333	2.5333
F4	1.3625	2.3453	1.9937		2.1978	2.5959	2.6256	3.2867
F5	1.3625	2.3453	1.9937	2.1978		2.5959	3.2867	2.6256
H6	2.1258	1.0924	3.0718	2.5959	2.5959		1.7793	1.7793
H7	2.1399	1.0920	2.5333	2.6256	3.2867	1.7793		1.7785
H8	2.1399	1.0920	2.5333	3.2867	2.6256	1.7793	1.7785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.102	C1	C2	H7	110.248
C1	C2	H8	110.248	C2	C1	H3	113.697
C2	C1	F4	109.893	C2	C1	F5	109.893
H3	C1	F4	107.814	H3	C1	F5	107.814
F4	C1	F5	107.516	H6	C2	H7	109.088
H6	C2	H8	109.088	H7	C2	H8	109.042

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

using model chemistry: HSEh1PBE/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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Number	Element	Mulliken
1	C	0.476
2	C	-0.452
3	H	0.103
4	F	-0.295
5	F	-0.295
6	H	0.163
7	H	0.150
8	H	0.150

	x	y	z	Total
	-0.328	1.932	0.000	1.960
CHELPG
AIM
ESP

	x	y	z
x	3.517	-0.064	0.000
y	-0.064	3.462	0.000
z	0.000	0.000	3.466

<r²>	71.476
(<r²>)^1/2	8.454

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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