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	hartrees
Energy at 0K	-277.979450
Energy at 298.15K
HF Energy	-277.979450
Nuclear repulsion energy	130.163073

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'	3202	3063	14.70	35.24	0.66	0.79
2	A'	3154	3017	35.33	110.89	0.33	0.49
3	A'	3099	2964	1.85	105.83	0.01	0.02
4	A'	1530	1463	7.30	17.51	0.75	0.86
5	A'	1479	1415	48.96	4.13	0.74	0.85
6	A'	1421	1359	26.71	2.95	0.75	0.86
7	A'	1200	1148	34.10	2.33	0.36	0.53
8	A'	1146	1096	84.21	4.77	0.62	0.76
9	A'	890	851	11.88	7.43	0.19	0.32
10	A'	545	522	9.80	1.15	0.51	0.67
11	A'	440	421	16.55	1.64	0.71	0.83
12	A"	3196	3058	7.59	56.63	0.75	0.86
13	A"	1532	1466	4.22	14.88	0.75	0.86
14	A"	1407	1346	32.26	9.43	0.75	0.86
15	A"	1183	1131	101.36	4.49	0.75	0.86
16	A"	967	925	61.71	6.30	0.75	0.86
17	A"	373	357	0.06	0.50	0.75	0.86
18	A"	255	244	0.10	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.325	0.184	0.000
C2	-0.905	1.032	0.000
H3	1.269	0.732	0.000
F4	0.325	-0.652	1.133
F5	0.325	-0.652	-1.133
H6	-1.789	0.389	0.000
H7	-0.929	1.666	0.889
H8	-0.929	1.666	-0.889

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.4944	1.0911	1.4083	1.4083	2.1240	2.1352	2.1352
C2	1.4944		2.1947	2.3737	2.3737	1.0923	1.0921	1.0921
H3	1.0911	2.1947		2.0224	2.0224	3.0767	2.5481	2.5481
F4	1.4083	2.3737	2.0224		2.2664	2.6152	2.6469	3.3220
F5	1.4083	2.3737	2.0224	2.2664		2.6152	3.3220	2.6469
H6	2.1240	1.0923	3.0767	2.6152	2.6152		1.7771	1.7771
H7	2.1352	1.0921	2.5481	2.6469	3.3220	1.7771		1.7779
H8	2.1352	1.0921	2.5481	3.3220	2.6469	1.7771	1.7779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.417	C1	C2	H7	110.321
C1	C2	H8	110.321	C2	C1	H3	115.288
C2	C1	F4	109.689	C2	C1	F5	109.689
H3	C1	F4	107.346	H3	C1	F5	107.346
F4	C1	F5	107.153	H6	C2	H7	108.886
H6	C2	H8	108.886	H7	C2	H8	108.978

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	0.421
2	C	-0.537
3	H	0.176
4	F	-0.327
5	F	-0.327
6	H	0.210
7	H	0.192
8	H	0.192

	x	y	z	Total
	-0.403	2.608	0.000	2.639
CHELPG
AIM
ESP

	x	y	z
x	3.143	-0.060	0.000
y	-0.060	3.224	0.000
z	0.000	0.000	3.382

<r²>	73.619
(<r²>)^1/2	8.580

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-)