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	hartrees
Energy at 0K	-278.268968
Energy at 298.15K
HF Energy	-277.972224
Nuclear repulsion energy	132.313513

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	3032	13.31	31.96	0.66	0.79
2	A'	3106	2979	28.62	109.98	0.24	0.38
3	A'	3077	2951	2.43	153.67	0.01	0.01
4	A'	1502	1440	4.80	4.13	0.75	0.86
5	A'	1448	1389	62.08	0.67	0.42	0.60
6	A'	1404	1346	2.71	0.75	0.45	0.62
7	A'	1170	1122	24.15	2.69	0.03	0.05
8	A'	1148	1101	107.72	3.35	0.74	0.85
9	A'	878	843	9.08	7.00	0.11	0.20
10	A'	568	544	5.59	0.93	0.26	0.41
11	A'	467	448	12.32	0.87	0.60	0.75
12	A"	3157	3028	7.94	47.21	0.75	0.86
13	A"	1502	1440	1.11	3.15	0.75	0.86
14	A"	1392	1335	16.36	3.49	0.75	0.86
15	A"	1145	1099	137.39	1.95	0.75	0.86
16	A"	949	910	89.28	2.59	0.75	0.86
17	A"	385	369	0.23	0.39	0.75	0.86
18	A"	231	222	0.05	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.322	0.168	0.000
C2	-0.899	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	-1.787	0.410	0.000
H7	-0.901	1.666	0.886
H8	-0.901	1.666	-0.886

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.4979	1.0883	1.3695	1.3695	2.1221	2.1272	2.1272
C2	1.4979		2.1867	2.3534	2.3534	1.0869	1.0868	1.0868
H3	1.0883	2.1867		1.9874	1.9874	3.0655	2.5262	2.5262
F4	1.3695	2.3534	1.9874		2.1982	2.6026	2.6271	3.2857
F5	1.3695	2.3534	1.9874	2.1982		2.6026	3.2857	2.6271
H6	2.1221	1.0869	3.0655	2.6026	2.6026		1.7742	1.7742
H7	2.1272	1.0868	2.5262	2.6271	3.2857	1.7742		1.7715
H8	2.1272	1.0868	2.5262	3.2857	2.6271	1.7742	1.7715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.334	C1	C2	H7	109.749
C1	C2	H8	109.749	C2	C1	H3	114.527
C2	C1	F4	110.237	C2	C1	F5	110.237
H3	C1	F4	107.373	H3	C1	F5	107.373
F4	C1	F5	106.753	H6	C2	H7	109.408
H6	C2	H8	109.408	H7	C2	H8	109.177

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVTZ

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	0.531
2	C	-0.859
3	H	0.298
4	F	-0.388
5	F	-0.388
6	H	0.246
7	H	0.280
8	H	0.280

	x	y	z	Total
	-0.361	2.300	0.000	2.328
CHELPG
AIM
ESP

	x	y	z
x	4.339	-0.200	-0.000
y	-0.200	4.398	0.001
z	-0.000	0.001	4.380

<r²>	72.184
(<r²>)^1/2	8.496

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVTZ

States and conformations

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