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	hartrees
Energy at 0K	-278.251326
Energy at 298.15K
HF Energy	-278.251326
Nuclear repulsion energy	131.042793

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'	3062	3046	16.34	44.81	0.74	0.85
2	A'	2982	2966	3.84	106.99	0.01	0.02
3	A'	2940	2924	59.99	90.70	0.30	0.46
4	A'	1449	1441	2.96	13.88	0.75	0.86
5	A'	1382	1374	51.40	3.89	0.75	0.86
6	A'	1352	1345	6.52	1.39	0.67	0.80
7	A'	1128	1122	33.63	1.74	0.04	0.07
8	A'	1092	1086	84.17	4.01	0.75	0.86
9	A'	842	837	5.24	6.71	0.20	0.34
10	A'	550	547	4.04	0.83	0.43	0.60
11	A'	446	444	8.88	1.00	0.65	0.79
12	A"	3059	3042	13.70	53.95	0.75	0.86
13	A"	1451	1443	0.01	9.61	0.75	0.86
14	A"	1363	1355	22.18	8.95	0.75	0.86
15	A"	1110	1104	109.24	1.87	0.75	0.86
16	A"	919	914	62.72	4.20	0.75	0.86
17	A"	364	362	0.12	0.30	0.75	0.86
18	A"	227	226	0.06	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.327	0.162	0.000
C2	-0.913	1.043	0.000
H3	1.275	0.733	0.000
F4	0.327	-0.652	1.111
F5	0.327	-0.652	-1.111
H6	-1.811	0.409	0.000
H7	-0.922	1.682	0.895
H8	-0.922	1.682	-0.895

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5213	1.1064	1.3768	1.3768	2.1529	2.1614	2.1614
C2	1.5213		2.2098	2.3757	2.3757	1.0997	1.0996	1.0996
H3	1.1064	2.2098		2.0121	2.0121	3.1034	2.5552	2.5552
F4	1.3768	2.3757	2.0121		2.2213	2.6331	2.6558	3.3210
F5	1.3768	2.3757	2.0121	2.2213		2.6331	3.3210	2.6558
H6	2.1529	1.0997	3.1034	2.6331	2.6331		1.7922	1.7922
H7	2.1614	1.0996	2.5552	2.6558	3.3210	1.7922		1.7898
H8	2.1614	1.0996	2.5552	3.3210	2.6558	1.7922	1.7898

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.396	C1	C2	H7	110.079
C1	C2	H8	110.079	C2	C1	H3	113.547
C2	C1	F4	110.021	C2	C1	F5	110.021
H3	C1	F4	107.749	H3	C1	F5	107.749
F4	C1	F5	107.545	H6	C2	H7	109.156
H6	C2	H8	109.156	H7	C2	H8	108.952

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

using model chemistry: BLYP/6-31G(2df,p)

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	0.122
2	C	-0.385
3	H	0.068
4	F	-0.088
5	F	-0.088
6	H	0.129
7	H	0.120
8	H	0.120

	x	y	z	Total
	-0.330	1.780	0.000	1.810
CHELPG
AIM
ESP

	x	y	z
x	3.905	-0.146	0.000
y	-0.146	3.866	0.000
z	0.000	0.000	3.839

<r²>	72.933
(<r²>)^1/2	8.540

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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