CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A
1	2	no	Cs	¹A^'

Conformer 1 (C1)

Jump to S1C2

Energy calculated at TPSSh/cc-pVTZ

	hartrees
Energy at 0K	-377.676783
Energy at 298.15K
HF Energy	-377.676783
Nuclear repulsion energy	190.094234

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at TPSSh/cc-pVTZ

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	3113	3015	26.02	35.69	0.70	0.82
2	A	3075	2978	23.96	100.62	0.30	0.47
3	A	3051	2954	17.85	122.66	0.07	0.12
4	A	1501	1454	3.95	5.40	0.73	0.84
5	A	1444	1398	10.90	2.51	0.44	0.61
6	A	1393	1349	16.61	3.44	0.74	0.85
7	A	1336	1294	13.04	2.00	0.74	0.85
8	A	1261	1221	11.19	5.42	0.72	0.84
9	A	1144	1108	86.63	3.79	0.64	0.78
10	A	1127	1092	6.73	1.96	0.43	0.60
11	A	1092	1057	269.26	0.05	0.56	0.72
12	A	1072	1038	14.82	5.76	0.52	0.68
13	A	900	871	37.67	4.36	0.33	0.49
14	A	567	549	3.43	1.98	0.36	0.53
15	A	462	448	17.19	0.72	0.73	0.84
16	A	416	403	5.26	1.51	0.51	0.67
17	A	232	224	7.79	0.07	0.61	0.76
18	A	110	107	7.64	0.03	0.69	0.82

Unscaled Zero Point Vibrational Energy (zpe) 11647.9 cm^-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 11278.6 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at TPSSh/cc-pVTZ

A	B	C
0.30094	0.12024	0.09279

See section I.F.4 to change rotational constant units

Geometric Data calculated at TPSSh/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.776	-0.587	-0.290
C2	0.466	0.020	0.329
F3	-1.888	0.109	0.155
F4	1.535	-0.768	-0.005
F5	0.691	1.263	-0.182
H6	-0.719	-0.512	-1.378
H7	-0.868	-1.631	0.018
H8	0.417	0.104	1.417

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5148	1.3854	2.3360	2.3640	1.0917	1.0920	2.1944
C2	1.5148		2.3621	1.3696	1.3633	2.1449	2.1449	1.0921
F3	1.3854	2.3621		3.5375	2.8453	2.0255	2.0218	2.6278
F4	2.3360	1.3696	3.5375		2.2073	2.6518	2.5534	2.0081
F5	2.3640	1.3633	2.8453	2.2073		2.5633	3.2934	1.9938
H6	1.0917	2.1449	2.0255	2.6518	2.5633		1.7944	3.0790
H7	1.0920	2.1449	2.0218	2.5534	3.2934	1.7944		2.5729
H8	2.1944	1.0921	2.6278	2.0081	1.9938	3.0790	2.5729

picture of Ethane, 1,1,2-trifluoro state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.062	C1	C2	F5	110.331
C1	C2	H8	113.666	C2	C1	F3	108.984
C2	C1	H6	109.687	C2	C1	H7	109.674
F3	C1	H6	109.132	F3	C1	H7	108.815
F4	C2	F5	107.736	F4	C2	H8	108.805
F5	C2	H8	108.074	H6	C1	H7	110.521

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.138
2	C	0.341
3	F	-0.228
4	F	-0.201
5	F	-0.193
6	H	0.058
7	H	0.052
8	H	0.034

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.274	-1.391	0.343	1.459
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	4.140	-0.031	0.015
y	-0.031	4.028	0.061
z	0.015	0.061	3.829

<r²> (average value of r²) Å²

<r²>	111.898
(<r²>)^1/2	10.578

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at TPSSh/cc-pVTZ

	hartrees
Energy at 0K	-377.674633
Energy at 298.15K
HF Energy	-377.674633
Nuclear repulsion energy	192.871030

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at TPSSh/cc-pVTZ

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'	3049	2952	61.91	149.21	0.03	0.06
2	A'	3033	2937	3.08	57.98	0.52	0.68
3	A'	1496	1448	5.14	5.22	0.73	0.84
4	A'	1424	1379	7.54	1.58	0.30	0.46
5	A'	1407	1362	29.30	3.58	0.50	0.66
6	A'	1171	1134	126.09	3.18	0.35	0.52
7	A'	1093	1058	26.83	2.97	0.74	0.85
8	A'	862	834	30.03	6.27	0.16	0.28
9	A'	751	728	48.96	2.75	0.52	0.69
10	A'	506	490	11.01	1.38	0.75	0.86
11	A'	224	217	1.63	0.17	0.48	0.64
12	A"	3093	2995	20.88	54.81	0.75	0.86
13	A"	1381	1337	21.00	1.27	0.75	0.86
14	A"	1276	1236	15.11	9.84	0.75	0.86
15	A"	1124	1088	102.99	0.99	0.75	0.86
16	A"	946	916	78.98	2.76	0.75	0.86
17	A"	357	346	0.21	0.26	0.75	0.86
18	A"	108	105	1.80	0.06	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11650.3 cm^-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 11281.0 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at TPSSh/cc-pVTZ

A	B	C
0.24612	0.13845	0.11345

See section I.F.4 to change rotational constant units

Geometric Data calculated at TPSSh/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.741	-0.836	0.000
C2	0.360	0.629	0.000
F3	-0.389	-1.628	0.000
F4	-0.389	0.929	1.101
F5	-0.389	0.929	-1.101
H6	1.327	-1.056	-0.896
H7	1.327	-1.056	0.896
H8	1.244	1.276	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5140	1.3797	2.3671	2.3671	1.0931	1.0931	2.1706
C2	1.5140		2.3786	1.3645	1.3645	2.1400	2.1400	1.0950
F3	1.3797	2.3786		2.7845	2.7845	2.0183	2.0183	3.3314
F4	2.3671	1.3645	2.7845		2.2016	3.2974	2.6322	1.9991
F5	2.3671	1.3645	2.7845	2.2016		2.6322	3.2974	1.9991
H6	1.0931	2.1400	2.0183	3.2974	2.6322		1.7917	2.4994
H7	1.0931	2.1400	2.0183	2.6322	3.2974	1.7917		2.4994
H8	2.1706	1.0950	3.3314	1.9991	1.9991	2.4994	2.4994

picture of Ethane, 1,1,2-trifluoro state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.533	C1	C2	F5	110.533
C1	C2	H8	111.594	C2	C1	F3	110.485
C2	C1	H6	109.273	C2	C1	H7	109.273
F3	C1	H6	108.864	F3	C1	H7	108.864
F4	C2	F5	107.557	F4	C2	H8	108.246
F5	C2	H8	108.246	H6	C1	H7	110.071

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.150
2	C	0.346
3	F	-0.219
4	F	-0.194
5	F	-0.194
6	H	0.046
7	H	0.046
8	H	0.019

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	3.023	0.055	0.000	3.023
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	3.999	-0.021	0.000
y	-0.021	4.071	0.000
z	0.000	0.000	3.958

<r²> (average value of r²) Å²

<r²>	103.565
(<r²>)^1/2	10.177

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

	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: TPSSh/cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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