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	hartrees
Energy at 0K	-278.117216
Energy at 298.15K
HF Energy	-278.117216
Nuclear repulsion energy	131.291538

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'	3073	3048	10.17	39.66	0.72	0.84
2	A'	2987	2962	2.11	165.32	0.00	0.01
3	A'	2975	2950	36.28	102.41	0.27	0.43
4	A'	1432	1421	5.35	4.34	0.75	0.86
5	A'	1371	1360	62.78	0.94	0.58	0.74
6	A'	1332	1321	2.41	0.95	0.42	0.59
7	A'	1116	1107	23.13	2.41	0.04	0.08
8	A'	1097	1088	110.67	3.17	0.73	0.84
9	A'	845	838	7.34	6.22	0.14	0.25
10	A'	546	542	4.52	1.00	0.29	0.45
11	A'	447	443	10.60	0.99	0.62	0.77
12	A"	3069	3044	7.25	52.18	0.75	0.86
13	A"	1433	1421	1.62	3.39	0.75	0.86
14	A"	1322	1311	12.39	4.16	0.75	0.86
15	A"	1086	1077	138.41	1.82	0.75	0.86
16	A"	895	888	87.65	2.55	0.75	0.86
17	A"	369	366	0.40	0.48	0.75	0.86
18	A"	220	218	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	1.047	0.000
H3	1.280	0.713	0.000
F4	0.322	-0.655	1.109
F5	0.322	-0.655	-1.109
H6	-1.803	0.424	0.000
H7	-0.900	1.684	0.893
H8	-0.900	1.684	-0.893

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5054	1.1025	1.3799	1.3799	2.1401	2.1429	2.1429
C2	1.5054		2.2049	2.3699	2.3699	1.0971	1.0970	1.0970
H3	1.1025	2.2049		2.0042	2.0042	3.0960	2.5478	2.5478
F4	1.3799	2.3699	2.0042		2.2172	2.6280	2.6479	3.3120
F5	1.3799	2.3699	2.0042	2.2172		2.6280	3.3120	2.6479
H6	2.1401	1.0971	3.0960	2.6280	2.6280		1.7893	1.7893
H7	2.1429	1.0970	2.5478	2.6479	3.3120	1.7893		1.7853
H8	2.1429	1.0970	2.5478	3.3120	2.6479	1.7893	1.7853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.633	C1	C2	H7	109.866
C1	C2	H8	109.866	C2	C1	H3	114.560
C2	C1	F4	110.367	C2	C1	F5	110.367
H3	C1	F4	107.146	H3	C1	F5	107.146
F4	C1	F5	106.906	H6	C2	H7	109.269
H6	C2	H8	109.269	H7	C2	H8	108.918

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

using model chemistry: PBEPBE/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	0.661
2	C	-0.360
3	H	0.115
4	F	-0.413
5	F	-0.413
6	H	0.141
7	H	0.135
8	H	0.135

	x	y	z	Total
	-0.385	2.218	0.000	2.251
CHELPG
AIM
ESP

	x	y	z
x	4.544	-0.238	0.000
y	-0.238	4.593	0.000
z	0.000	0.000	4.577

<r²>	73.111
(<r²>)^1/2	8.550

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

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

States and conformations

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