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	hartrees
Energy at 0K	-278.252408
Energy at 298.15K
HF Energy	-277.982099
Nuclear repulsion energy	132.305393

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'	3167	3167	14.29	35.00	0.68	0.81
2	A'	3108	3108	34.05	109.64	0.26	0.41
3	A'	3079	3079	2.65	135.80	0.01	0.02
4	A'	1498	1498	4.98	6.23	0.75	0.86
5	A'	1448	1448	65.45	1.50	0.40	0.57
6	A'	1404	1404	2.14	0.72	0.69	0.81
7	A'	1168	1168	31.89	1.86	0.02	0.04
8	A'	1151	1151	102.47	3.54	0.73	0.84
9	A'	878	878	8.43	6.01	0.17	0.29
10	A'	570	570	5.70	0.94	0.41	0.58
11	A'	467	467	12.28	0.94	0.64	0.78
12	A"	3163	3163	8.75	49.31	0.75	0.86
13	A"	1498	1498	0.76	4.86	0.75	0.86
14	A"	1399	1399	18.13	5.16	0.75	0.86
15	A"	1150	1150	140.20	1.92	0.75	0.86
16	A"	953	953	77.65	3.32	0.75	0.86
17	A"	384	384	0.17	0.35	0.75	0.86
18	A"	234	234	0.06	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.322	0.166	0.000
C2	-0.900	1.037	0.000
H3	1.264	0.713	0.000
F4	0.322	-0.649	1.099
F5	0.322	-0.649	-1.099
H6	-1.788	0.410	0.000
H7	-0.903	1.667	0.886
H8	-0.903	1.667	-0.886

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5000	1.0889	1.3684	1.3684	2.1241	2.1301	2.1301
C2	1.5000		2.1875	2.3540	2.3540	1.0874	1.0872	1.0872
H3	1.0889	2.1875		1.9872	1.9872	3.0669	2.5279	2.5279
F4	1.3684	2.3540	1.9872		2.1984	2.6040	2.6283	3.2868
F5	1.3684	2.3540	1.9872	2.1984		2.6040	3.2868	2.6283
H6	2.1241	1.0874	3.0669	2.6040	2.6040		1.7744	1.7744
H7	2.1301	1.0872	2.5279	2.6283	3.2868	1.7744		1.7719
H8	2.1301	1.0872	2.5279	3.2868	2.6283	1.7744	1.7719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.325	C1	C2	H7	109.807
C1	C2	H8	109.807	C2	C1	H3	114.404
C2	C1	F4	110.215	C2	C1	F5	110.215
H3	C1	F4	107.399	H3	C1	F5	107.399
F4	C1	F5	106.887	H6	C2	H7	109.367
H6	C2	H8	109.367	H7	C2	H8	109.153

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

using model chemistry: B2PLYP/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	0.329
2	C	-0.230
3	H	0.062
4	F	-0.222
5	F	-0.222
6	H	0.100
7	H	0.091
8	H	0.091

	x	y	z	Total
	-0.349	2.227	0.000	2.254
CHELPG
AIM
ESP

	x	y	z
x	3.995	-0.143	-0.000
y	-0.143	4.049	0.002
z	-0.000	0.002	4.056

<r²>	72.130
(<r²>)^1/2	8.493

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

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

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