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	hartrees
Energy at 0K	-278.017168
Energy at 298.15K
HF Energy	-278.017168
Nuclear repulsion energy	132.523937

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'	3190	3041	13.16	44.94	0.73	0.84
2	A'	3103	2958	52.74	127.84	0.20	0.34
3	A'	3097	2952	7.71	70.64	0.04	0.07
4	A'	1513	1442	5.92	15.87	0.75	0.86
5	A'	1466	1398	82.37	3.42	0.69	0.82
6	A'	1412	1346	4.11	1.03	0.75	0.86
7	A'	1191	1135	77.33	2.54	0.31	0.48
8	A'	1171	1116	48.34	3.99	0.65	0.79
9	A'	895	853	5.58	6.25	0.25	0.41
10	A'	572	545	5.29	0.79	0.57	0.73
11	A'	467	445	12.01	0.93	0.63	0.77
12	A"	3189	3040	9.91	54.84	0.75	0.86
13	A"	1516	1445	0.00	10.59	0.75	0.86
14	A"	1430	1363	42.92	10.59	0.75	0.86
15	A"	1201	1144	145.82	2.96	0.75	0.86
16	A"	986	939	38.68	4.92	0.75	0.86
17	A"	380	362	0.11	0.22	0.75	0.86
18	A"	253	241	0.07	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.324	0.162	0.000
C2	-0.903	1.027	0.000
H3	1.263	0.728	0.000
F4	0.324	-0.643	1.098
F5	0.324	-0.643	-1.098
H6	-1.791	0.388	0.000
H7	-0.920	1.661	0.890
H8	-0.920	1.661	-0.890

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5019	1.0966	1.3612	1.3612	2.1276	2.1419	2.1419
C2	1.5019		2.1871	2.3452	2.3452	1.0936	1.0931	1.0931
H3	1.0966	2.1871		1.9916	1.9916	3.0733	2.5353	2.5353
F4	1.3612	2.3452	1.9916		2.1967	2.5969	2.6260	3.2875
F5	1.3612	2.3452	1.9916	2.1967		2.5969	3.2875	2.6260
H6	2.1276	1.0936	3.0733	2.5969	2.5969		1.7809	1.7809
H7	2.1419	1.0931	2.5353	2.6260	3.2875	1.7809		1.7806
H8	2.1419	1.0931	2.5353	3.2875	2.6260	1.7809	1.7806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.107	C1	C2	H7	110.265
C1	C2	H8	110.265	C2	C1	H3	113.726
C2	C1	F4	109.892	C2	C1	F5	109.892
H3	C1	F4	107.768	H3	C1	F5	107.768
F4	C1	F5	107.585	H6	C2	H7	109.058
H6	C2	H8	109.058	H7	C2	H8	109.062

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	0.440
2	C	-0.589
3	H	0.144
4	F	-0.292
5	F	-0.292
6	H	0.205
7	H	0.192
8	H	0.192

	x	y	z	Total
	-0.316	1.916	0.000	1.942
CHELPG
AIM
ESP

	x	y	z
x	3.465	-0.061	0.000
y	-0.061	3.415	0.000
z	0.000	0.000	3.421

<r²>	71.473
(<r²>)^1/2	8.454

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-)