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	hartrees
Energy at 0K	-276.489031
Energy at 298.15K
HF Energy	-276.489031
Nuclear repulsion energy	129.554816

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'	3101	2957	12.42	43.39	0.72	0.84
2	A'	3018	2878	1.71	96.63	0.01	0.02
3	A'	2975	2836	71.02	92.84	0.33	0.50
4	A'	1507	1437	5.46	20.35	0.75	0.86
5	A'	1423	1357	35.53	4.91	0.74	0.85
6	A'	1391	1326	32.07	4.70	0.75	0.86
7	A'	1149	1096	28.21	1.86	0.17	0.30
8	A'	1096	1045	80.86	4.90	0.69	0.82
9	A'	860	820	4.41	6.87	0.21	0.35
10	A'	528	503	5.57	1.12	0.60	0.75
11	A'	422	402	12.00	1.33	0.70	0.82
12	A"	3102	2958	8.98	53.92	0.75	0.86
13	A"	1511	1441	1.18	15.50	0.75	0.86
14	A"	1385	1321	38.11	13.16	0.75	0.86
15	A"	1161	1107	85.22	4.14	0.75	0.86
16	A"	959	915	36.16	5.65	0.75	0.86
17	A"	337	322	0.01	0.39	0.75	0.86
18	A"	259	247	0.12	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.332	0.176	0.000
C2	-0.923	1.024	0.000
H3	1.256	0.783	0.000
F4	0.332	-0.647	1.142
F5	0.332	-0.647	-1.142
H6	-1.799	0.357	0.000
H7	-0.951	1.658	0.899
H8	-0.951	1.658	-0.899

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5147	1.1054	1.4077	1.4077	2.1389	2.1567	2.1567
C2	1.5147		2.1921	2.3816	2.3816	1.1014	1.1004	1.1004
H3	1.1054	2.1921		2.0500	2.0500	3.0847	2.5386	2.5386
F4	1.4077	2.3816	2.0500		2.2837	2.6180	2.6496	3.3356
F5	1.4077	2.3816	2.0500	2.2837		2.6180	3.3356	2.6496
H6	2.1389	1.1014	3.0847	2.6180	2.6180		1.7948	1.7948
H7	2.1567	1.1004	2.5386	2.6496	3.3356	1.7948		1.7978
H8	2.1567	1.1004	2.5386	3.3356	2.6496	1.7948	1.7978

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	108.660	C1	C2	H7	110.110
C1	C2	H8	110.110	C2	C1	H3	112.646
C2	C1	F4	109.113	C2	C1	F5	109.113
H3	C1	F4	108.731	H3	C1	F5	108.731
F4	C1	F5	108.420	H6	C2	H7	109.196
H6	C2	H8	109.196	H7	C2	H8	109.544

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

using model chemistry: PBEPBE/3-21G*

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	0.301
2	C	-0.670
3	H	0.196
4	F	-0.258
5	F	-0.258
6	H	0.241
7	H	0.224
8	H	0.224

	x	y	z	Total
	-0.314	1.907	0.000	1.932
CHELPG
AIM
ESP

	x	y	z
x	3.155	-0.059	0.000
y	-0.059	3.173	0.000
z	0.000	0.000	3.273

<r²>	73.980
(<r²>)^1/2	8.601

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

using model chemistry: PBEPBE/3-21G*

States and conformations

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