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	hartrees
Energy at 0K	-376.777535
Energy at 298.15K
HF Energy	-375.840740
Nuclear repulsion energy	189.528833

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3168	3168	19.16
2	A	3143	3143	14.25
3	A	3096	3096	15.73
4	A	1494	1494	7.73
5	A	1468	1468	11.11
6	A	1400	1400	17.51
7	A	1344	1344	13.79
8	A	1263	1263	13.76
9	A	1178	1178	71.08
10	A	1144	1144	27.53
11	A	1117	1117	228.87
12	A	1086	1086	43.77
13	A	914	914	35.85
14	A	572	572	3.95
15	A	475	475	19.55
16	A	425	425	5.84
17	A	242	242	8.62
18	A	119	119	8.53

Atom	x (Å)	y (Å)	z (Å)
C1	-0.773	-0.601	-0.286
C2	0.466	0.019	0.333
F3	-1.889	0.110	0.151
F4	1.546	-0.759	-0.008
F5	0.677	1.269	-0.184
H6	-0.714	-0.540	-1.382
H7	-0.868	-1.647	0.043
H8	0.420	0.103	1.428

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5173	1.3940	2.3406	2.3682	1.0999	1.1000	2.2030
C2	1.5173		2.3640	1.3743	1.3683	2.1559	2.1541	1.0993
F3	1.3940	2.3640		3.5470	2.8354	2.0381	2.0344	2.6382
F4	2.3406	1.3743	3.5470		2.2135	2.6545	2.5728	2.0185
F5	2.3682	1.3683	2.8354	2.2135		2.5776	3.3074	2.0057
H6	1.0999	2.1559	2.0381	2.6545	2.5776		1.8111	3.0978
H7	1.1000	2.1541	2.0344	2.5728	3.3074	1.8111		2.5762
H8	2.2030	1.0993	2.6382	2.0185	2.0057	3.0978	2.5762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	107.985	C1	C2	F5	110.205
C1	C2	H8	113.733	C2	C1	F3	108.515
C2	C1	H6	109.900	C2	C1	H7	109.754
F3	C1	H6	109.051	F3	C1	H7	108.750
F4	C2	F5	107.625	F4	C2	H8	108.866
F5	C2	H8	108.252	H6	C1	H7	110.825

All results from a given calculation for CHF₂CH₂F (Ethane, 1,1,2-trifluoro)

using model chemistry: CCSD=FULL/daug-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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All results from a given calculation for CHF2CH2F (Ethane, 1,1,2-trifluoro)

using model chemistry: CCSD=FULL/daug-cc-pVDZ

States and conformations

All results from a given calculation for CHF₂CH₂F (Ethane, 1,1,2-trifluoro)