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	hartrees
Energy at 0K	-278.130437
Energy at 298.15K
HF Energy	-278.130437
Nuclear repulsion energy	132.767861

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'	3159	3035	11.95	40.59	0.71	0.83
2	A'	3071	2951	35.69	166.47	0.14	0.24
3	A'	3069	2949	7.81	77.13	0.04	0.08
4	A'	1477	1419	6.41	6.78	0.74	0.85
5	A'	1435	1379	77.46	1.84	0.38	0.55
6	A'	1384	1330	0.56	0.55	0.64	0.78
7	A'	1172	1126	92.78	2.39	0.53	0.69
8	A'	1155	1110	42.45	2.58	0.36	0.53
9	A'	882	848	5.81	5.22	0.20	0.33
10	A'	574	551	4.82	0.82	0.48	0.65
11	A'	470	452	12.19	0.88	0.63	0.77
12	A"	3157	3034	8.11	50.95	0.75	0.86
13	A"	1478	1421	0.41	4.92	0.75	0.86
14	A"	1389	1335	21.34	5.86	0.75	0.86
15	A"	1164	1119	158.51	2.02	0.75	0.86
16	A"	959	921	51.23	2.81	0.75	0.86
17	A"	383	368	0.20	0.35	0.75	0.86
18	A"	230	221	0.06	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.321	0.162	0.000
C2	-0.896	1.034	0.000
H3	1.265	0.716	0.000
F4	0.321	-0.646	1.093
F5	0.321	-0.646	-1.093
H6	-1.788	0.407	0.000
H7	-0.900	1.666	0.888
H8	-0.900	1.666	-0.888

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.4973	1.0944	1.3598	1.3598	2.1236	2.1311	2.1311
C2	1.4973		2.1842	2.3453	2.3453	1.0902	1.0898	1.0898
H3	1.0944	2.1842		1.9857	1.9857	3.0687	2.5253	2.5253
F4	1.3598	2.3453	1.9857		2.1870	2.5991	2.6232	3.2808
F5	1.3598	2.3453	1.9857	2.1870		2.5991	3.2808	2.6232
H6	2.1236	1.0902	3.0687	2.5991	2.5991		1.7781	1.7781
H7	2.1311	1.0898	2.5253	2.6232	3.2808	1.7781		1.7754
H8	2.1311	1.0898	2.5253	3.2808	2.6232	1.7781	1.7754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.304	C1	C2	H7	109.919
C1	C2	H8	109.919	C2	C1	H3	113.964
C2	C1	F4	110.249	C2	C1	F5	110.249
H3	C1	F4	107.523	H3	C1	F5	107.523
F4	C1	F5	107.051	H6	C2	H7	109.299
H6	C2	H8	109.299	H7	C2	H8	109.085

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

using model chemistry: PBE1PBE/cc-pVTZ

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	0.346
2	C	-0.303
3	H	0.032
4	F	-0.200
5	F	-0.200
6	H	0.114
7	H	0.106
8	H	0.106

	x	y	z	Total
	-0.339	2.094	0.000	2.121
CHELPG
AIM
ESP

	x	y	z
x	3.966	-0.142	0.000
y	-0.142	3.938	0.000
z	0.000	0.000	3.917

<r²>	71.536
(<r²>)^1/2	8.458

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

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

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