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	hartrees
Energy at 0K	-278.266450
Energy at 298.15K
HF Energy	-278.266450
Nuclear repulsion energy	131.797721

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'	3172	3037	13.54	34.51	0.71	0.83
2	A'	3105	2973	31.95	110.10	0.22	0.36
3	A'	3070	2939	3.18	148.28	0.01	0.01
4	A'	1464	1402	8.25	4.16	0.74	0.85
5	A'	1430	1369	67.85	0.68	0.28	0.44
6	A'	1370	1311	1.18	0.66	0.50	0.67
7	A'	1153	1104	20.03	2.61	0.08	0.15
8	A'	1151	1101	110.29	3.40	0.64	0.78
9	A'	874	837	9.76	6.54	0.12	0.21
10	A'	563	539	5.78	0.84	0.29	0.45
11	A'	463	443	12.73	0.84	0.63	0.78
12	A"	3167	3032	9.28	47.02	0.75	0.86
13	A"	1463	1401	0.82	2.93	0.75	0.86
14	A"	1368	1309	16.33	3.64	0.75	0.86
15	A"	1136	1087	157.12	1.99	0.75	0.86
16	A"	941	901	76.85	2.53	0.75	0.86
17	A"	383	367	0.28	0.42	0.75	0.86
18	A"	230	221	0.05	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.322	0.167	0.000
C2	-0.900	1.043	0.000
H3	1.275	0.714	0.000
F4	0.322	-0.653	1.101
F5	0.322	-0.653	-1.101
H6	-1.801	0.418	0.000
H7	-0.895	1.679	0.893
H8	-0.895	1.679	-0.893

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5033	1.0990	1.3731	1.3731	2.1372	2.1364	2.1364
C2	1.5033		2.1999	2.3627	2.3627	1.0965	1.0965	1.0965
H3	1.0990	2.1999		1.9975	1.9975	3.0900	2.5377	2.5377
F4	1.3731	2.3627	1.9975		2.2023	2.6199	2.6385	3.3011
F5	1.3731	2.3627	1.9975	2.2023		2.6199	3.3011	2.6385
H6	2.1372	1.0965	3.0900	2.6199	2.6199		1.7911	1.7911
H7	2.1364	1.0965	2.5377	2.6385	3.3011	1.7911		1.7870
H8	2.1364	1.0965	2.5377	3.3011	2.6385	1.7911	1.7870

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.589	C1	C2	H7	109.527
C1	C2	H8	109.527	C2	C1	H3	114.531
C2	C1	F4	110.370	C2	C1	F5	110.370
H3	C1	F4	107.289	H3	C1	F5	107.289
F4	C1	F5	106.631	H6	C2	H7	109.520
H6	C2	H8	109.520	H7	C2	H8	109.143

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

using model chemistry: wB97X-D/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	1.159
2	C	0.274
3	H	-0.298
4	F	-0.441
5	F	-0.441
6	H	-0.092
7	H	-0.080
8	H	-0.080

	x	y	z	Total
	-0.368	2.331	0.000	2.360
CHELPG
AIM
ESP

	x	y	z
x	4.323	-0.192	0.000
y	-0.192	4.388	0.000
z	0.000	0.000	4.371

<r²>	72.506
(<r²>)^1/2	8.515

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

using model chemistry: wB97X-D/aug-cc-pVDZ

States and conformations

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