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	hartrees
Energy at 0K	-278.061731
Energy at 298.15K
HF Energy	-277.858172
Nuclear repulsion energy	132.075820

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	3202	15.01	42.35	0.74	0.85
2	A'	3121	3121	52.83	107.15	0.24	0.39
3	A'	3107	3107	4.47	86.11	0.02	0.04
4	A'	1524	1524	4.12	15.20	0.75	0.86
5	A'	1474	1474	69.52	3.17	0.69	0.82
6	A'	1423	1423	6.31	1.14	0.75	0.85
7	A'	1187	1187	38.91	1.70	0.05	0.09
8	A'	1167	1167	82.07	5.13	0.75	0.86
9	A'	891	891	7.89	6.63	0.23	0.37
10	A'	568	568	6.36	0.82	0.51	0.68
11	A'	465	465	12.21	1.01	0.65	0.79
12	A"	3198	3198	11.77	52.96	0.75	0.86
13	A"	1526	1526	0.02	10.86	0.75	0.86
14	A"	1434	1434	37.30	9.60	0.75	0.86
15	A"	1189	1189	128.42	2.98	0.75	0.86
16	A"	983	983	53.35	5.09	0.75	0.86
17	A"	382	382	0.06	0.24	0.75	0.86
18	A"	256	256	0.08	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.325	0.166	0.000
C2	-0.907	1.027	0.000
H3	1.262	0.730	0.000
F4	0.325	-0.644	1.105
F5	0.325	-0.644	-1.105
H6	-1.787	0.386	0.000
H7	-0.923	1.659	0.888
H8	-0.923	1.659	-0.888

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5033	1.0929	1.3703	1.3703	2.1241	2.1386	2.1386
C2	1.5033		2.1890	2.3524	2.3524	1.0896	1.0895	1.0895
H3	1.0929	2.1890		1.9964	1.9964	3.0686	2.5348	2.5348
F4	1.3703	2.3524	1.9964		2.2096	2.5971	2.6284	3.2913
F5	1.3703	2.3524	1.9964	2.2096		2.5971	3.2913	2.6284
H6	2.1241	1.0896	3.0686	2.5971	2.5971		1.7765	1.7765
H7	2.1386	1.0895	2.5348	2.6284	3.2913	1.7765		1.7759
H8	2.1386	1.0895	2.5348	3.2913	2.6284	1.7765	1.7759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	108.964	C1	C2	H7	110.121
C1	C2	H8	110.121	C2	C1	H3	114.022
C2	C1	F4	109.807	C2	C1	F5	109.807
H3	C1	F4	107.757	H3	C1	F5	107.757
F4	C1	F5	107.462	H6	C2	H7	109.217
H6	C2	H8	109.217	H7	C2	H8	109.180

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

using model chemistry: B2PLYP/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	0.520
2	C	-0.383
3	H	0.086
4	F	-0.310
5	F	-0.310
6	H	0.141
7	H	0.127
8	H	0.127

	x	y	z	Total
	-0.318	1.978	0.000	2.003
CHELPG
AIM
ESP

	x	y	z
x	3.451	-0.060	-0.000
y	-0.060	3.429	0.002
z	-0.000	0.002	3.455

<r²>	71.937
(<r²>)^1/2	8.482

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

using model chemistry: B2PLYP/6-31G**

States and conformations

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