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	hartrees
Energy at 0K	-62.108379
Energy at 298.15K
HF Energy	-62.108379
Nuclear repulsion energy	75.678547

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'	3130	3034	29.99	40.27	0.70	0.83
2	A'	3077	2983	46.38	127.47	0.28	0.44
3	A'	3042	2949	5.54	124.36	0.01	0.03
4	A'	1493	1447	4.67	9.97	0.75	0.86
5	A'	1440	1396	67.14	2.58	0.51	0.67
6	A'	1384	1342	10.80	1.40	0.75	0.86
7	A'	1153	1118	35.83	1.72	0.04	0.08
8	A'	1125	1090	104.04	4.84	0.74	0.85
9	A'	858	831	8.85	7.39	0.22	0.36
10	A'	553	536	6.35	1.03	0.49	0.65
11	A'	452	438	12.56	1.19	0.62	0.76
12	A"	3123	3027	20.06	59.02	0.75	0.86
13	A"	1494	1448	0.67	8.35	0.75	0.86
14	A"	1391	1349	28.68	9.19	0.75	0.86
15	A"	1139	1104	141.33	2.82	0.75	0.86
16	A"	941	912	83.90	5.20	0.75	0.86
17	A"	372	360	0.10	0.35	0.75	0.86
18	A"	233	225	0.08	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.327	0.169	0.000
C2	-0.913	1.049	0.000
H3	1.278	0.717	0.000
F4	0.327	-0.656	1.112
F5	0.327	-0.656	-1.112
H6	-1.808	0.418	0.000
H7	-0.918	1.684	0.893
H8	-0.918	1.684	-0.893

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5198	1.0978	1.3849	1.3849	2.1494	2.1544	2.1544
C2	1.5198		2.2153	2.3832	2.3832	1.0953	1.0957	1.0957
H3	1.0978	2.2153		2.0069	2.0069	3.1005	2.5599	2.5599
F4	1.3849	2.3832	2.0069		2.2246	2.6362	2.6597	3.3235
F5	1.3849	2.3832	2.0069	2.2246		2.6362	3.3235	2.6597
H6	2.1494	1.0953	3.1005	2.6362	2.6362		1.7865	1.7865
H7	2.1544	1.0957	2.5599	2.6597	3.3235	1.7865		1.7853
H8	2.1544	1.0957	2.5599	3.3235	2.6597	1.7865	1.7853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.487	C1	C2	H7	109.858
C1	C2	H8	109.858	C2	C1	H3	114.670
C2	C1	F4	110.175	C2	C1	F5	110.175
H3	C1	F4	107.309	H3	C1	F5	107.309
F4	C1	F5	106.863	H6	C2	H7	109.251
H6	C2	H8	109.251	H7	C2	H8	109.119

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

using model chemistry: B3LYP/CEP-121G*

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	0.367
2	C	-0.546
3	H	0.128
4	F	-0.247
5	F	-0.247
6	H	0.187
7	H	0.179
8	H	0.179

	x	y	z	Total
	-0.345	2.298	0.000	2.323
CHELPG
AIM
ESP

	x	y	z
x	3.845	-0.085	0.000
y	-0.085	3.860	0.000
z	0.000	0.000	3.848

<r²>	62.193
(<r²>)^1/2	7.886

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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