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	hartrees
Energy at 0K	-278.202869
Energy at 298.15K
HF Energy	-278.202869
Nuclear repulsion energy	130.495762

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'	3103	3103	17.34	38.47	0.73	0.84
2	A'	3024	3024	39.16	131.67	0.21	0.35
3	A'	3004	3004	5.08	155.09	0.01	0.01
4	A'	1431	1431	4.44	4.34	0.75	0.86
5	A'	1380	1380	57.62	0.85	0.58	0.73
6	A'	1333	1333	3.67	1.01	0.40	0.57
7	A'	1119	1119	19.21	2.45	0.05	0.10
8	A'	1089	1089	112.21	3.61	0.66	0.80
9	A'	839	839	12.17	7.03	0.12	0.22
10	A'	541	541	5.83	1.06	0.26	0.41
11	A'	443	443	10.26	1.00	0.67	0.80
12	A"	3093	3093	12.95	53.64	0.75	0.86
13	A"	1430	1430	0.81	3.45	0.75	0.86
14	A"	1320	1320	12.37	4.01	0.75	0.86
15	A"	1079	1079	120.32	1.74	0.75	0.86
16	A"	885	885	113.94	3.09	0.75	0.86
17	A"	372	372	0.41	0.50	0.75	0.86
18	A"	222	222	0.04	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.322	0.171	0.000
C2	-0.903	1.053	0.000
H3	1.284	0.712	0.000
F4	0.322	-0.660	1.117
F5	0.322	-0.660	-1.117
H6	-1.810	0.432	0.000
H7	-0.895	1.692	0.896
H8	-0.895	1.692	-0.896

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5100	1.1039	1.3917	1.3917	2.1485	2.1448	2.1448
C2	1.5100		2.2134	2.3838	2.3838	1.1000	1.1006	1.1006
H3	1.1039	2.2134		2.0136	2.0136	3.1071	2.5519	2.5519
F4	1.3917	2.3838	2.0136		2.2343	2.6432	2.6572	3.3265
F5	1.3917	2.3838	2.0136	2.2343		2.6432	3.3265	2.6572
H6	2.1485	1.1000	3.1071	2.6432	2.6432		1.7972	1.7972
H7	2.1448	1.1006	2.5519	2.6572	3.3265	1.7972		1.7924
H8	2.1448	1.1006	2.5519	3.3265	2.6572	1.7972	1.7924

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.808	C1	C2	H7	109.484
C1	C2	H8	109.484	C2	C1	H3	114.839
C2	C1	F4	110.406	C2	C1	F5	110.406
H3	C1	F4	107.016	H3	C1	F5	107.016
F4	C1	F5	106.775	H6	C2	H7	109.506
H6	C2	H8	109.506	H7	C2	H8	109.035

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

using model chemistry: B97D3/aug-cc-pVDZ

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	1.238
2	C	0.444
3	H	-0.387
4	F	-0.447
5	F	-0.447
6	H	-0.141
7	H	-0.130
8	H	-0.130

	x	y	z	Total
	-0.388	2.290	0.000	2.323
CHELPG
AIM
ESP

	x	y	z
x	4.570	-0.238	0.000
y	-0.238	4.655	0.000
z	0.000	0.000	4.633

<r²>	73.747
(<r²>)^1/2	8.588

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

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

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