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	hartrees
Energy at 0K	-62.092192
Energy at 298.15K
HF Energy	-62.092192
Nuclear repulsion energy	75.861291

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'	3187	3187	43.35	37.62	0.69	0.82
2	A'	3137	3137	52.71	109.19	0.29	0.45
3	A'	3100	3100	8.12	136.17	0.02	0.04
4	A'	1496	1496	6.74	12.84	0.75	0.86
5	A'	1460	1460	76.49	2.65	0.25	0.40
6	A'	1386	1386	6.94	2.34	0.37	0.54
7	A'	1167	1167	65.89	2.58	0.12	0.21
8	A'	1153	1153	70.39	6.65	0.73	0.84
9	A'	876	876	7.64	7.72	0.23	0.38
10	A'	562	562	5.66	1.48	0.55	0.71
11	A'	460	460	13.70	0.98	0.64	0.78
12	A"	3184	3184	29.04	53.93	0.75	0.86
13	A"	1498	1498	0.40	9.59	0.75	0.86
14	A"	1405	1405	33.34	6.90	0.75	0.86
15	A"	1157	1157	178.40	4.71	0.75	0.86
16	A"	955	955	65.45	6.39	0.75	0.86
17	A"	375	375	0.13	0.39	0.75	0.86
18	A"	231	231	0.06	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.328	0.164	0.000
C2	-0.916	1.046	0.000
H3	1.279	0.720	0.000
F4	0.328	-0.653	1.106
F5	0.328	-0.653	-1.106
H6	-1.812	0.408	0.000
H7	-0.919	1.682	0.898
H8	-0.919	1.682	-0.898

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5250	1.1012	1.3756	1.3756	2.1539	2.1600	2.1600
C2	1.5250		2.2190	2.3791	2.3791	1.1000	1.1002	1.1002
H3	1.1012	2.2190		2.0032	2.0032	3.1065	2.5619	2.5619
F4	1.3756	2.3791	2.0032		2.2127	2.6325	2.6558	3.3205
F5	1.3756	2.3791	2.0032	2.2127		2.6325	3.3205	2.6558
H6	2.1539	1.1000	3.1065	2.6325	2.6325		1.7962	1.7962
H7	2.1600	1.1002	2.5619	2.6558	3.3205	1.7962		1.7955
H8	2.1600	1.1002	2.5619	3.3205	2.6558	1.7962	1.7955

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.203	C1	C2	H7	109.671
C1	C2	H8	109.671	C2	C1	H3	114.370
C2	C1	F4	110.104	C2	C1	F5	110.104
H3	C1	F4	107.442	H3	C1	F5	107.442
F4	C1	F5	107.081	H6	C2	H7	109.454
H6	C2	H8	109.454	H7	C2	H8	109.375

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

using model chemistry: wB97X-D/CEP-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	0.014
2	C	-0.298
3	H	0.171
4	F	-0.176
5	F	-0.176
6	H	0.162
7	H	0.151
8	H	0.151

	x	y	z	Total
	-0.350	2.395	0.000	2.420
CHELPG
AIM
ESP

	x	y	z
x	3.405	-0.182	0.000
y	-0.182	3.441	0.000
z	0.000	0.000	3.434

<r²>	61.699
(<r²>)^1/2	7.855

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

using model chemistry: wB97X-D/CEP-31G*

States and conformations

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