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	hartrees
Energy at 0K	-278.125482
Energy at 298.15K
HF Energy	-278.125482
Nuclear repulsion energy	132.527545

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'	3163	3038	15.06	42.48	0.71	0.83
2	A'	3091	2968	45.48	118.13	0.27	0.43
3	A'	3072	2950	2.82	114.86	0.01	0.02
4	A'	1478	1420	7.80	9.42	0.75	0.85
5	A'	1441	1384	84.79	2.68	0.45	0.62
6	A'	1384	1329	1.56	0.68	0.72	0.84
7	A'	1168	1122	73.22	1.83	0.34	0.51
8	A'	1157	1111	69.33	3.36	0.62	0.76
9	A'	882	848	8.00	5.20	0.24	0.39
10	A'	570	548	5.87	0.94	0.58	0.73
11	A'	469	451	13.56	1.03	0.64	0.78
12	A"	3161	3036	10.00	54.69	0.75	0.86
13	A"	1481	1422	0.33	6.50	0.75	0.86
14	A"	1400	1345	28.04	8.96	0.75	0.86
15	A"	1164	1118	156.34	2.36	0.75	0.86
16	A"	958	920	59.03	3.51	0.75	0.86
17	A"	382	367	0.12	0.40	0.75	0.86
18	A"	243	233	0.08	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.323	0.165	0.000
C2	-0.900	1.030	0.000
H3	1.266	0.720	0.000
F4	0.323	-0.645	1.097
F5	0.323	-0.645	-1.097
H6	-1.787	0.395	0.000
H7	-0.912	1.663	0.889
H8	-0.912	1.663	-0.889

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.4978	1.0943	1.3639	1.3639	2.1225	2.1350	2.1350
C2	1.4978		2.1879	2.3464	2.3464	1.0916	1.0913	1.0913
H3	1.0943	2.1879		1.9891	1.9891	3.0706	2.5343	2.5343
F4	1.3639	2.3464	1.9891		2.1946	2.5958	2.6257	3.2858
F5	1.3639	2.3464	1.9891	2.1946		2.5958	3.2858	2.6257
H6	2.1225	1.0916	3.0706	2.5958	2.5958		1.7791	1.7791
H7	2.1350	1.0913	2.5343	2.6257	3.2858	1.7791		1.7782
H8	2.1350	1.0913	2.5343	3.2858	2.6257	1.7791	1.7782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.107	C1	C2	H7	110.111
C1	C2	H8	110.111	C2	C1	H3	114.247
C2	C1	F4	110.071	C2	C1	F5	110.071
H3	C1	F4	107.518	H3	C1	F5	107.518
F4	C1	F5	107.133	H6	C2	H7	109.186
H6	C2	H8	109.186	H7	C2	H8	109.119

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

using model chemistry: HSEh1PBE/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	0.351
2	C	-0.388
3	H	0.101
4	F	-0.242
5	F	-0.242
6	H	0.145
7	H	0.137
8	H	0.137

	x	y	z	Total
	-0.312	2.141	0.000	2.164
CHELPG
AIM
ESP

	x	y	z
x	3.632	-0.100	0.000
y	-0.100	3.570	0.000
z	0.000	0.000	3.579

<r²>	71.699
(<r²>)^1/2	8.468

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

using model chemistry: HSEh1PBE/6-311G**

States and conformations

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