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	hartrees
Energy at 0K	-278.101129
Energy at 298.15K
HF Energy	-278.101129
Nuclear repulsion energy	132.590773

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'	3165	3037	14.36	42.44	0.71	0.83
2	A'	3092	2966	45.62	117.94	0.27	0.42
3	A'	3074	2949	2.76	113.17	0.01	0.02
4	A'	1478	1418	8.17	9.43	0.75	0.85
5	A'	1442	1383	85.77	2.63	0.44	0.61
6	A'	1383	1327	1.40	0.66	0.71	0.83
7	A'	1171	1123	87.52	2.23	0.46	0.63
8	A'	1158	1111	54.74	2.97	0.54	0.70
9	A'	884	848	7.59	5.19	0.24	0.39
10	A'	571	548	5.75	0.94	0.58	0.74
11	A'	470	451	13.58	1.02	0.64	0.78
12	A"	3164	3036	9.57	54.09	0.75	0.86
13	A"	1480	1420	0.26	6.40	0.75	0.86
14	A"	1401	1344	28.73	9.04	0.75	0.86
15	A"	1168	1121	159.25	2.36	0.75	0.86
16	A"	960	921	55.29	3.48	0.75	0.86
17	A"	382	367	0.12	0.40	0.75	0.86
18	A"	242	233	0.08	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.323	0.164	0.000
C2	-0.900	1.030	0.000
H3	1.266	0.719	0.000
F4	0.323	-0.645	1.096
F5	0.323	-0.645	-1.096
H6	-1.788	0.395	0.000
H7	-0.911	1.663	0.889
H8	-0.911	1.663	-0.889

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.4980	1.0947	1.3626	1.3626	2.1229	2.1353	2.1353
C2	1.4980		2.1878	2.3457	2.3457	1.0918	1.0915	1.0915
H3	1.0947	2.1878		1.9883	1.9883	3.0709	2.5339	2.5339
F4	1.3626	2.3457	1.9883		2.1927	2.5957	2.6252	3.2850
F5	1.3626	2.3457	1.9883	2.1927		2.5957	3.2850	2.6252
H6	2.1229	1.0918	3.0709	2.5957	2.5957		1.7795	1.7795
H7	2.1353	1.0915	2.5339	2.6252	3.2850	1.7795		1.7785
H8	2.1353	1.0915	2.5339	3.2850	2.6252	1.7795	1.7785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.112	C1	C2	H7	110.107
C1	C2	H8	110.107	C2	C1	H3	114.195
C2	C1	F4	110.081	C2	C1	F5	110.081
H3	C1	F4	107.527	H3	C1	F5	107.527
F4	C1	F5	107.150	H6	C2	H7	109.189
H6	C2	H8	109.189	H7	C2	H8	109.118

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

using model chemistry: PBE1PBE/6-311G**

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	0.351
2	C	-0.389
3	H	0.100
4	F	-0.241
5	F	-0.241
6	H	0.145
7	H	0.137
8	H	0.137

	x	y	z	Total
	-0.312	2.130	0.000	2.153
CHELPG
AIM
ESP

	x	y	z
x	3.630	-0.099	0.000
y	-0.099	3.566	0.000
z	0.000	0.000	3.574

<r²>	71.646
(<r²>)^1/2	8.464

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

using model chemistry: PBE1PBE/6-311G**

States and conformations

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