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	hartrees
Energy at 0K	-278.282862
Energy at 298.15K
HF Energy	-278.282862
Nuclear repulsion energy	132.691055

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'	3174	3174	11.18	38.46	0.68	0.81
2	A'	3117	3117	38.20	103.04	0.30	0.46
3	A'	3086	3086	1.47	115.59	0.01	0.03
4	A'	1488	1488	8.89	8.87	0.74	0.85
5	A'	1454	1454	87.36	2.11	0.30	0.47
6	A'	1392	1392	1.52	0.71	0.58	0.73
7	A'	1186	1186	103.03	2.74	0.56	0.72
8	A'	1164	1164	39.13	3.10	0.44	0.61
9	A'	891	891	7.07	5.50	0.22	0.37
10	A'	575	575	6.70	0.87	0.59	0.74
11	A'	474	474	15.13	1.00	0.62	0.77
12	A"	3176	3176	6.70	50.18	0.75	0.86
13	A"	1492	1492	0.14	5.82	0.75	0.86
14	A"	1414	1414	34.29	8.55	0.75	0.86
15	A"	1190	1190	163.64	2.52	0.75	0.86
16	A"	975	975	45.99	3.55	0.75	0.86
17	A"	386	386	0.08	0.40	0.75	0.86
18	A"	241	241	0.09	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.325	0.168	0.000
C2	-0.907	1.025	0.000
H3	1.264	0.725	0.000
F4	0.325	-0.642	1.094
F5	0.325	-0.642	-1.094
H6	-1.784	0.376	0.000
H7	-0.923	1.654	0.889
H8	-0.923	1.654	-0.889

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5008	1.0918	1.3617	1.3617	2.1191	2.1350	2.1350
C2	1.5008		2.1914	2.3442	2.3442	1.0903	1.0898	1.0898
H3	1.0918	2.1914		1.9874	1.9874	3.0674	2.5370	2.5370
F4	1.3617	2.3442	1.9874		2.1888	2.5851	2.6219	3.2815
F5	1.3617	2.3442	1.9874	2.1888		2.5851	3.2815	2.6219
H6	2.1191	1.0903	3.0674	2.5851	2.5851		1.7789	1.7789
H7	2.1350	1.0898	2.5370	2.6219	3.2815	1.7789		1.7789
H8	2.1350	1.0898	2.5370	3.2815	2.6219	1.7789	1.7789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	108.698	C1	C2	H7	109.993
C1	C2	H8	109.993	C2	C1	H3	114.475
C2	C1	F4	109.862	C2	C1	F5	109.862
H3	C1	F4	107.687	H3	C1	F5	107.687
F4	C1	F5	106.975	H6	C2	H7	109.366
H6	C2	H8	109.366	H7	C2	H8	109.407

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

using model chemistry: M06-2X/6-311G**

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	0.368
2	C	-0.430
3	H	0.111
4	F	-0.255
5	F	-0.255
6	H	0.159
7	H	0.151
8	H	0.151

	x	y	z	Total
	-0.314	2.227	0.000	2.249
CHELPG
AIM
ESP

	x	y	z
x	3.573	-0.096	0.000
y	-0.096	3.497	0.000
z	0.000	0.000	3.502

<r²>	71.613
(<r²>)^1/2	8.462

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

using model chemistry: M06-2X/6-311G**

States and conformations

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