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	hartrees
Energy at 0K	-276.508989
Energy at 298.15K
HF Energy	-276.508989
Nuclear repulsion energy	130.852268

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'	3189	3063	10.75	39.69	0.70	0.82
2	A'	3104	2981	28.96	151.34	0.11	0.19
3	A'	3103	2980	29.02	31.05	0.46	0.63
4	A'	1548	1487	5.82	20.03	0.75	0.86
5	A'	1475	1416	47.77	4.07	0.75	0.85
6	A'	1446	1389	29.96	3.14	0.75	0.86
7	A'	1192	1144	34.89	1.81	0.12	0.21
8	A'	1154	1109	84.06	5.24	0.73	0.85
9	A'	895	860	4.55	6.84	0.21	0.34
10	A'	548	526	6.87	1.01	0.58	0.74
11	A'	441	424	15.08	1.22	0.67	0.81
12	A"	3192	3066	6.07	51.56	0.75	0.86
13	A"	1555	1493	1.14	14.61	0.75	0.86
14	A"	1441	1384	42.80	12.58	0.75	0.86
15	A"	1221	1173	98.28	4.01	0.75	0.86
16	A"	1009	969	28.36	5.47	0.75	0.86
17	A"	353	339	0.01	0.36	0.75	0.86
18	A"	262	251	0.12	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.329	0.173	0.000
C2	-0.913	1.020	0.000
H3	1.247	0.768	0.000
F4	0.329	-0.644	1.127
F5	0.329	-0.644	-1.127
H6	-1.787	0.362	0.000
H7	-0.938	1.649	0.892
H8	-0.938	1.649	-0.892

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5034	1.0937	1.3915	1.3915	2.1243	2.1403	2.1403
C2	1.5034		2.1745	2.3621	2.3621	1.0933	1.0922	1.0922
H3	1.0937	2.1745		2.0258	2.0258	3.0604	2.5192	2.5192
F4	1.3915	2.3621	2.0258		2.2537	2.5997	2.6298	3.3073
F5	1.3915	2.3621	2.0258	2.2537		2.5997	3.3073	2.6298
H6	2.1243	1.0933	3.0604	2.5997	2.5997		1.7809	1.7809
H7	2.1403	1.0922	2.5192	2.6298	3.3073	1.7809		1.7848
H8	2.1403	1.0922	2.5192	3.3073	2.6298	1.7809	1.7848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	108.755	C1	C2	H7	110.088
C1	C2	H8	110.088	C2	C1	H3	112.757
C2	C1	F4	109.299	C2	C1	F5	109.299
H3	C1	F4	108.613	H3	C1	F5	108.613
F4	C1	F5	108.155	H6	C2	H7	109.148
H6	C2	H8	109.148	H7	C2	H8	109.590

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

using model chemistry: PBE1PBE/3-21G

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	0.372
2	C	-0.715
3	H	0.212
4	F	-0.302
5	F	-0.302
6	H	0.257
7	H	0.239
8	H	0.239

	x	y	z	Total
	-0.318	2.137	0.000	2.161
CHELPG
AIM
ESP

	x	y	z
x	3.011	-0.029	0.000
y	-0.029	3.015	0.000
z	0.000	0.000	3.117

<r²>	72.873
(<r²>)^1/2	8.537

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

using model chemistry: PBE1PBE/3-21G

States and conformations

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