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	hartrees
Energy at 0K	-277.955167
Energy at 298.15K
HF Energy	-277.955167
Nuclear repulsion energy	130.204477

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'	3204	3062	13.67	35.58	0.66	0.80
2	A'	3155	3016	35.18	109.95	0.32	0.49
3	A'	3101	2964	1.73	105.15	0.01	0.02
4	A'	1529	1462	7.39	17.46	0.75	0.86
5	A'	1478	1413	50.32	4.08	0.74	0.85
6	A'	1421	1358	26.33	2.85	0.75	0.86
7	A'	1200	1147	34.23	2.36	0.37	0.54
8	A'	1149	1098	84.53	4.76	0.62	0.76
9	A'	891	852	11.33	7.39	0.19	0.32
10	A'	546	522	9.71	1.14	0.51	0.68
11	A'	440	421	16.67	1.62	0.71	0.83
12	A"	3198	3057	7.07	56.27	0.75	0.86
13	A"	1532	1465	4.25	14.80	0.75	0.86
14	A"	1408	1346	32.63	9.39	0.75	0.86
15	A"	1185	1133	103.45	4.46	0.75	0.86
16	A"	970	927	59.33	6.27	0.75	0.86
17	A"	373	357	0.06	0.50	0.75	0.86
18	A"	254	243	0.09	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.325	0.183	0.000
C2	-0.905	1.032	0.000
H3	1.269	0.731	0.000
F4	0.325	-0.652	1.132
F5	0.325	-0.652	-1.132
H6	-1.789	0.390	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		1.4948	1.0913	1.4073	1.4073	2.1245	2.1356	2.1356
C2	1.4948		2.1948	2.3734	2.3734	1.0925	1.0922	1.0922
H3	1.0913	2.1948		2.0218	2.0218	3.0771	2.5480	2.5480
F4	1.4073	2.3734	2.0218		2.2649	2.6152	2.6467	3.3215
F5	1.4073	2.3734	2.0218	2.2649		2.6152	3.3215	2.6467
H6	2.1245	1.0925	3.0771	2.6152	2.6152		1.7774	1.7774
H7	2.1356	1.0922	2.5480	2.6467	3.3215	1.7774		1.7782
H8	2.1356	1.0922	2.5480	3.3215	2.6467	1.7774	1.7782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.418	C1	C2	H7	110.311
C1	C2	H8	110.311	C2	C1	H3	115.254
C2	C1	F4	109.698	C2	C1	F5	109.698
H3	C1	F4	107.352	H3	C1	F5	107.352
F4	C1	F5	107.158	H6	C2	H7	108.892
H6	C2	H8	108.892	H7	C2	H8	108.984

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

using model chemistry: PBE1PBE/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	0.422
2	C	-0.546
3	H	0.178
4	F	-0.328
5	F	-0.328
6	H	0.213
7	H	0.195
8	H	0.195

	x	y	z	Total
	-0.402	2.607	0.000	2.638
CHELPG
AIM
ESP

	x	y	z
x	3.140	-0.060	0.000
y	-0.060	3.219	0.000
z	0.000	0.000	3.376

<r²>	73.588
(<r²>)^1/2	8.578

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

using model chemistry: PBE1PBE/6-31G

States and conformations

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