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	hartrees
Energy at 0K	-278.145834
Energy at 298.15K
HF Energy	-278.145834
Nuclear repulsion energy	132.716599

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'	3162	3162	11.23	38.87	0.71	0.83
2	A'	3077	3077	38.46	122.56	0.21	0.35
3	A'	3071	3071	2.61	124.84	0.01	0.02
4	A'	1477	1477	6.46	6.19	0.75	0.86
5	A'	1435	1435	75.62	1.55	0.42	0.59
6	A'	1384	1384	0.66	0.61	0.69	0.82
7	A'	1169	1169	93.37	2.57	0.45	0.62
8	A'	1154	1154	43.50	2.57	0.35	0.52
9	A'	881	881	6.19	5.49	0.19	0.32
10	A'	573	573	4.83	0.84	0.46	0.63
11	A'	469	469	12.24	0.87	0.63	0.77
12	A"	3160	3160	7.32	49.05	0.75	0.86
13	A"	1478	1478	0.58	4.58	0.75	0.86
14	A"	1386	1386	19.69	5.49	0.75	0.86
15	A"	1158	1158	163.47	1.97	0.75	0.86
16	A"	956	956	55.31	3.00	0.75	0.86
17	A"	383	383	0.25	0.33	0.75	0.86
18	A"	231	231	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	1.036	0.000
H3	1.266	0.714	0.000
F4	0.321	-0.647	1.094
F5	0.321	-0.647	-1.094
H6	-1.790	0.412	0.000
H7	-0.898	1.668	0.887
H8	-0.898	1.668	-0.887

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.4973	1.0941	1.3608	1.3608	2.1249	2.1306	2.1306
C2	1.4973		2.1851	2.3468	2.3468	1.0902	1.0898	1.0898
H3	1.0941	2.1851		1.9853	1.9853	3.0701	2.5257	2.5257
F4	1.3608	2.3468	1.9853		2.1872	2.6020	2.6246	3.2818
F5	1.3608	2.3468	1.9853	2.1872		2.6020	3.2818	2.6246
H6	2.1249	1.0902	3.0701	2.6020	2.6020		1.7780	1.7780
H7	2.1306	1.0898	2.5257	2.6246	3.2818	1.7780		1.7749
H8	2.1306	1.0898	2.5257	3.2818	2.6246	1.7780	1.7749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.410	C1	C2	H7	109.886
C1	C2	H8	109.886	C2	C1	H3	114.063
C2	C1	F4	110.306	C2	C1	F5	110.306
H3	C1	F4	107.451	H3	C1	F5	107.451
F4	C1	F5	106.965	H6	C2	H7	109.297
H6	C2	H8	109.297	H7	C2	H8	109.047

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

using model chemistry: PBE1PBE/Def2TZVPP

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	0.300
2	C	-0.237
3	H	0.051
4	F	-0.200
5	F	-0.200
6	H	0.100
7	H	0.093
8	H	0.093

	x	y	z	Total
	-0.358	2.163	0.000	2.192
CHELPG
AIM
ESP

	x	y	z
x	4.039	-0.143	0.000
y	-0.143	4.060	0.000
z	0.000	0.000	4.047

<r²>	71.648
(<r²>)^1/2	8.465

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

using model chemistry: PBE1PBE/Def2TZVPP

States and conformations

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