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	hartrees
Energy at 0K	-278.084225
Energy at 298.15K
HF Energy	-278.084225
Nuclear repulsion energy	131.149417

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'	3077	3045	18.96	46.36	0.73	0.84
2	A'	2993	2962	19.60	196.80	0.06	0.12
3	A'	2991	2960	40.11	39.72	0.71	0.83
4	A'	1453	1438	6.02	10.60	0.75	0.86
5	A'	1394	1379	77.33	4.12	0.59	0.75
6	A'	1347	1333	4.91	1.01	0.75	0.86
7	A'	1131	1119	26.03	0.96	0.02	0.03
8	A'	1103	1091	109.04	3.93	0.75	0.86
9	A'	850	841	8.58	5.55	0.26	0.41
10	A'	548	542	5.47	1.08	0.56	0.72
11	A'	450	445	11.03	1.23	0.67	0.81
12	A"	3075	3043	13.79	58.71	0.75	0.86
13	A"	1453	1438	0.83	8.17	0.75	0.86
14	A"	1356	1342	25.15	10.23	0.75	0.86
15	A"	1111	1100	128.65	2.40	0.75	0.86
16	A"	912	902	80.05	3.90	0.75	0.86
17	A"	370	366	0.13	0.51	0.75	0.86
18	A"	246	243	0.07	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.324	0.167	0.000
C2	-0.904	1.039	0.000
H3	1.280	0.720	0.000
F4	0.324	-0.651	1.113
F5	0.324	-0.651	-1.113
H6	-1.801	0.403	0.000
H7	-0.920	1.678	0.894
H8	-0.920	1.678	-0.894

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5067	1.1038	1.3812	1.3812	2.1381	2.1521	2.1521
C2	1.5067		2.2069	2.3674	2.3674	1.0994	1.0993	1.0993
H3	1.1038	2.2069		2.0079	2.0079	3.0965	2.5602	2.5602
F4	1.3812	2.3674	2.0079		2.2261	2.6201	2.6495	3.3170
F5	1.3812	2.3674	2.0079	2.2261		2.6201	3.3170	2.6495
H6	2.1381	1.0994	3.0965	2.6201	2.6201		1.7894	1.7894
H7	2.1521	1.0993	2.5602	2.6495	3.3170	1.7894		1.7889
H8	2.1521	1.0993	2.5602	3.3170	2.6495	1.7894	1.7889

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.261	C1	C2	H7	110.372
C1	C2	H8	110.372	C2	C1	H3	114.543
C2	C1	F4	110.043	C2	C1	F5	110.043
H3	C1	F4	107.271	H3	C1	F5	107.271
F4	C1	F5	107.383	H6	C2	H7	108.950
H6	C2	H8	108.950	H7	C2	H8	108.907

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

using model chemistry: PBEPBEultrafine/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	0.253
2	C	-0.700
3	H	0.179
4	F	-0.214
5	F	-0.214
6	H	0.236
7	H	0.229
8	H	0.229

	x	y	z	Total
	-0.305	2.021	0.000	2.044
CHELPG
AIM
ESP

	x	y	z
x	3.785	-0.124	0.000
y	-0.124	3.712	0.000
z	0.000	0.000	3.723

<r²>	72.998
(<r²>)^1/2	8.544

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

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

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