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	hartrees
Energy at 0K	-278.235039
Energy at 298.15K
HF Energy	-277.963408
Nuclear repulsion energy	132.372353

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'	3161	3161	13.22	33.14	0.68	0.81
2	A'	3101	3101	29.46	108.85	0.24	0.39
3	A'	3073	3073	2.51	137.34	0.01	0.01
4	A'	1500	1500	5.05	4.34	0.75	0.86
5	A'	1445	1445	61.05	0.78	0.34	0.51
6	A'	1401	1401	2.86	0.74	0.49	0.66
7	A'	1168	1168	30.94	2.57	0.03	0.06
8	A'	1149	1149	103.30	3.29	0.75	0.86
9	A'	878	878	8.36	6.58	0.12	0.21
10	A'	569	569	5.50	0.93	0.28	0.44
11	A'	467	467	12.52	0.89	0.61	0.76
12	A"	3157	3157	8.35	48.06	0.75	0.86
13	A"	1501	1501	1.27	3.21	0.75	0.86
14	A"	1395	1395	15.52	3.67	0.75	0.86
15	A"	1145	1145	142.86	1.93	0.75	0.86
16	A"	949	949	84.31	2.63	0.75	0.86
17	A"	383	383	0.22	0.39	0.75	0.86
18	A"	234	234	0.06	0.00	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	1.265	0.712	0.000
F4	0.322	-0.649	1.098
F5	0.322	-0.649	-1.098
H6	-1.789	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		1.5006	1.0896	1.3670	1.3670	2.1253	2.1306	2.1306
C2	1.5006		2.1899	2.3535	2.3535	1.0875	1.0874	1.0874
H3	1.0896	2.1899		1.9860	1.9860	3.0693	2.5301	2.5301
F4	1.3670	2.3535	1.9860		2.1953	2.6044	2.6284	3.2861
F5	1.3670	2.3535	1.9860	2.1953		2.6044	3.2861	2.6284
H6	2.1253	1.0875	3.0693	2.6044	2.6044		1.7746	1.7746
H7	2.1306	1.0874	2.5301	2.6284	3.2861	1.7746		1.7720
H8	2.1306	1.0874	2.5301	3.2861	2.6284	1.7746	1.7720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.370	C1	C2	H7	109.795
C1	C2	H8	109.795	C2	C1	H3	114.510
C2	C1	F4	110.226	C2	C1	F5	110.226
H3	C1	F4	107.357	H3	C1	F5	107.357
F4	C1	F5	106.830	H6	C2	H7	109.364
H6	C2	H8	109.364	H7	C2	H8	109.137

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

using model chemistry: B2PLYP/6-311+G(3df,2p)

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	0.708
2	C	-0.425
3	H	0.147
4	F	-0.456
5	F	-0.456
6	H	0.164
7	H	0.158
8	H	0.158

	x	y	z	Total
	-0.359	2.306	0.000	2.334
CHELPG
AIM
ESP

	x	y	z
x	4.227	-0.196	-0.000
y	-0.196	4.288	0.001
z	-0.000	0.001	4.290

<r²>	72.168
(<r²>)^1/2	8.495

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

using model chemistry: B2PLYP/6-311+G(3df,2p)

States and conformations

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