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	hartrees
Energy at 0K	-278.245112
Energy at 298.15K
HF Energy	-278.245112
Nuclear repulsion energy	131.632241

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'	3164	3052	12.11	35.95	0.72	0.84
2	A'	3092	2982	32.64	116.60	0.22	0.36
3	A'	3064	2956	2.71	150.54	0.00	0.01
4	A'	1453	1401	7.05	4.41	0.75	0.86
5	A'	1415	1365	68.39	0.73	0.42	0.59
6	A'	1358	1310	0.86	0.70	0.44	0.62
7	A'	1144	1104	35.15	2.58	0.27	0.42
8	A'	1140	1100	93.79	3.37	0.41	0.58
9	A'	868	837	9.19	6.40	0.12	0.22
10	A'	556	537	5.27	0.85	0.30	0.47
11	A'	457	440	12.28	0.87	0.64	0.78
12	A"	3158	3046	8.31	49.00	0.75	0.86
13	A"	1452	1401	0.74	3.15	0.75	0.86
14	A"	1354	1307	14.65	3.97	0.75	0.86
15	A"	1124	1084	154.29	2.06	0.75	0.86
16	A"	930	897	74.08	2.56	0.75	0.86
17	A"	377	363	0.32	0.42	0.75	0.86
18	A"	225	217	0.05	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.321	0.167	0.000
C2	-0.898	1.045	0.000
H3	1.277	0.712	0.000
F4	0.321	-0.654	1.104
F5	0.321	-0.654	-1.104
H6	-1.801	0.423	0.000
H7	-0.894	1.682	0.893
H8	-0.894	1.682	-0.893

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5018	1.1001	1.3760	1.3760	2.1373	2.1369	2.1369
C2	1.5018		2.2002	2.3646	2.3646	1.0968	1.0970	1.0970
H3	1.1001	2.2002		1.9995	1.9995	3.0916	2.5398	2.5398
F4	1.3760	2.3646	1.9995		2.2076	2.6233	2.6413	3.3046
F5	1.3760	2.3646	1.9995	2.2076		2.6233	3.3046	2.6413
H6	2.1373	1.0968	3.0916	2.6233	2.6233		1.7907	1.7907
H7	2.1369	1.0970	2.5398	2.6413	3.3046	1.7907		1.7866
H8	2.1369	1.0970	2.5398	3.3046	2.6413	1.7907	1.7866

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.682	C1	C2	H7	109.636
C1	C2	H8	109.636	C2	C1	H3	114.593
C2	C1	F4	110.424	C2	C1	F5	110.424
H3	C1	F4	107.178	H3	C1	F5	107.178
F4	C1	F5	106.673	H6	C2	H7	109.418
H6	C2	H8	109.418	H7	C2	H8	109.037

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

using model chemistry: B3PW91/aug-cc-pVDZ

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	1.180
2	C	0.266
3	H	-0.311
4	F	-0.450
5	F	-0.450
6	H	-0.085
7	H	-0.075
8	H	-0.075

	x	y	z	Total
	-0.376	2.300	0.000	2.331
CHELPG
AIM
ESP

	x	y	z
x	4.365	-0.207	0.000
y	-0.207	4.427	0.000
z	0.000	0.000	4.404

<r²>	72.653
(<r²>)^1/2	8.524

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

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

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