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	hartrees
Energy at 0K	-278.269691
Energy at 298.15K
HF Energy	-278.269691
Nuclear repulsion energy	131.345040

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'	3085	3045	16.83	38.81	0.73	0.84
2	A'	3000	2961	5.84	200.85	0.01	0.02
3	A'	2996	2957	39.24	64.78	0.47	0.64
4	A'	1457	1438	4.52	4.29	0.75	0.86
5	A'	1392	1374	53.23	0.80	0.55	0.71
6	A'	1355	1338	5.98	1.13	0.41	0.58
7	A'	1128	1114	23.46	2.30	0.03	0.07
8	A'	1094	1080	117.85	3.21	0.75	0.86
9	A'	845	834	8.74	6.58	0.13	0.24
10	A'	552	545	5.09	1.07	0.27	0.42
11	A'	452	446	10.32	1.02	0.62	0.76
12	A"	3078	3038	12.36	52.70	0.75	0.86
13	A"	1458	1439	1.33	3.41	0.75	0.86
14	A"	1345	1327	13.06	3.97	0.75	0.86
15	A"	1094	1080	124.15	1.63	0.75	0.86
16	A"	898	886	109.07	2.79	0.75	0.86
17	A"	376	371	0.38	0.48	0.75	0.86
18	A"	225	222	0.05	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.322	0.165	0.000
C2	-0.900	1.050	0.000
H3	1.275	0.708	0.000
F4	0.322	-0.655	1.108
F5	0.322	-0.655	-1.108
H6	-1.803	0.434	0.000
H7	-0.895	1.685	0.890
H8	-0.895	1.685	-0.890

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5085	1.0975	1.3787	1.3787	2.1413	2.1408	2.1408
C2	1.5085		2.2015	2.3723	2.3723	1.0928	1.0931	1.0931
H3	1.0975	2.2015		1.9993	1.9993	3.0898	2.5405	2.5405
F4	1.3787	2.3723	1.9993		2.2169	2.6320	2.6465	3.3089
F5	1.3787	2.3723	1.9993	2.2169		2.6320	3.3089	2.6465
H6	2.1413	1.0928	3.0898	2.6320	2.6320		1.7832	1.7832
H7	2.1408	1.0931	2.5405	2.6465	3.3089	1.7832		1.7795
H8	2.1408	1.0931	2.5405	3.3089	2.6465	1.7832	1.7795

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.772	C1	C2	H7	109.715
C1	C2	H8	109.715	C2	C1	H3	114.373
C2	C1	F4	110.422	C2	C1	F5	110.422
H3	C1	F4	107.135	H3	C1	F5	107.135
F4	C1	F5	107.023	H6	C2	H7	109.326
H6	C2	H8	109.326	H7	C2	H8	108.969

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

using model chemistry: B97D3/6-311+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	0.715
2	C	-0.354
3	H	0.107
4	F	-0.434
5	F	-0.434
6	H	0.137
7	H	0.132
8	H	0.132

	x	y	z	Total
	-0.375	2.233	0.000	2.265
CHELPG
AIM
ESP

	x	y	z
x	4.476	-0.233	0.000
y	-0.233	4.528	0.000
z	0.000	0.000	4.514

<r²>	73.015
(<r²>)^1/2	8.545

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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