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	hartrees
Energy at 0K	-278.125119
Energy at 298.15K
HF Energy	-277.895776
Nuclear repulsion energy	131.312337

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	3172	15.38	30.81	0.66	0.79
2	A'	3126	3126	26.40	111.04	0.25	0.41
3	A'	3074	3074	2.88	158.94	0.01	0.01
4	A'	1472	1472	5.69	4.42	0.75	0.85
5	A'	1430	1430	63.63	0.70	0.40	0.57
6	A'	1375	1375	1.47	0.71	0.44	0.61
7	A'	1155	1155	22.13	2.63	0.13	0.22
8	A'	1136	1136	102.09	3.67	0.46	0.63
9	A'	867	867	11.71	7.36	0.11	0.19
10	A'	556	556	5.94	1.16	0.21	0.35
11	A'	457	457	12.35	0.93	0.59	0.74
12	A"	3166	3166	9.14	49.33	0.75	0.86
13	A"	1472	1472	0.95	3.22	0.75	0.86
14	A"	1365	1365	14.40	4.00	0.75	0.86
15	A"	1123	1123	137.81	1.95	0.75	0.86
16	A"	929	929	92.04	3.08	0.75	0.86
17	A"	379	379	0.26	0.43	0.75	0.86
18	A"	230	230	0.05	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.322	0.171	0.000
C2	-0.902	1.045	0.000
H3	1.276	0.712	0.000
F4	0.322	-0.655	1.108
F5	0.322	-0.655	-1.108
H6	-1.800	0.416	0.000
H7	-0.900	1.680	0.893
H8	-0.900	1.680	-0.893

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5043	1.0968	1.3819	1.3819	2.1360	2.1372	2.1372
C2	1.5043		2.2040	2.3697	2.3697	1.0958	1.0962	1.0962
H3	1.0968	2.2040		2.0017	2.0017	3.0903	2.5435	2.5435
F4	1.3819	2.3697	2.0017		2.2157	2.6222	2.6440	3.3090
F5	1.3819	2.3697	2.0017	2.2157		2.6222	3.3090	2.6440
H6	2.1360	1.0958	3.0903	2.6222	2.6222		1.7907	1.7907
H7	2.1372	1.0962	2.5435	2.6440	3.3090	1.7907		1.7866
H8	2.1372	1.0962	2.5435	3.3090	2.6440	1.7907	1.7866

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.472	C1	C2	H7	109.541
C1	C2	H8	109.541	C2	C1	H3	114.941
C2	C1	F4	110.309	C2	C1	F5	110.309
H3	C1	F4	107.153	H3	C1	F5	107.153
F4	C1	F5	106.581	H6	C2	H7	109.558
H6	C2	H8	109.558	H7	C2	H8	109.156

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

using model chemistry: B2PLYP/daug-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	1.992
2	C	0.603
3	H	-0.655
4	F	-0.711
5	F	-0.711
6	H	-0.190
7	H	-0.163
8	H	-0.163

	x	y	z	Total
	-0.372	2.358	0.000	2.387
CHELPG
AIM
ESP

	x	y	z
x	4.419	-0.205	-0.000
y	-0.205	4.488	0.001
z	-0.000	0.001	4.481

<r²>	73.121
(<r²>)^1/2	8.551

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

using model chemistry: B2PLYP/daug-cc-pVDZ

States and conformations

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