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/Def2TZVPP

	hartrees
Energy at 0K	-377.698302
Energy at 298.15K
HF Energy	-377.698302
Nuclear repulsion energy	189.993162

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/Def2TZVPP

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	3117	3117	24.23	34.06	0.69	0.82
2	A	3081	3081	22.38	99.94	0.30	0.46
3	A	3055	3055	17.41	122.98	0.06	0.12
4	A	1500	1500	4.31	4.70	0.73	0.84
5	A	1443	1443	10.37	2.15	0.51	0.68
6	A	1391	1391	16.15	3.12	0.74	0.85
7	A	1336	1336	12.82	1.93	0.75	0.86
8	A	1261	1261	11.39	5.31	0.71	0.83
9	A	1142	1142	86.85	3.92	0.59	0.74
10	A	1126	1126	6.47	1.92	0.41	0.59
11	A	1087	1087	277.38	0.05	0.60	0.75
12	A	1068	1068	16.59	6.20	0.48	0.65
13	A	898	898	38.83	4.48	0.31	0.48
14	A	566	566	3.41	2.03	0.34	0.50
15	A	463	463	17.60	0.71	0.73	0.84
16	A	415	415	5.23	1.53	0.50	0.66
17	A	234	234	7.92	0.07	0.62	0.77
18	A	111	111	7.91	0.04	0.66	0.80

Unscaled Zero Point Vibrational Energy (zpe) 11646.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11646.3 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/Def2TZVPP

A	B	C
0.30073	0.12004	0.09267

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

Geometric Data calculated at TPSSh/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.777	-0.586	-0.291
C2	0.465	0.020	0.329
F3	-1.890	0.111	0.156
F4	1.535	-0.770	-0.004
F5	0.694	1.263	-0.182
H6	-0.724	-0.510	-1.379
H7	-0.872	-1.629	0.016
H8	0.418	0.105	1.416

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5153	1.3867	2.3370	2.3660	1.0915	1.0917	2.1958
C2	1.5153		2.3633	1.3703	1.3640	2.1475	2.1458	1.0917
F3	1.3867	2.3633		3.5394	2.8497	2.0247	2.0206	2.6293
F4	2.3370	1.3703	3.5394		2.2071	2.6568	2.5554	2.0076
F5	2.3660	1.3640	2.8497	2.2071		2.5667	3.2953	1.9936
H6	1.0915	2.1475	2.0247	2.6568	2.5667		1.7948	3.0813
H7	1.0917	2.1458	2.0206	2.5554	3.2953	1.7948		2.5748
H8	2.1958	1.0917	2.6293	2.0076	1.9936	3.0813	2.5748

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	108.066	C1	C2	F5	110.411
C1	C2	H8	113.769	C2	C1	F3	108.970
C2	C1	H6	109.872	C2	C1	H7	109.727
F3	C1	H6	108.996	F3	C1	H7	108.651
F4	C2	F5	107.649	F4	C2	H8	108.733
F5	C2	H8	108.035	H6	C1	H7	110.590

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.144
2	C	0.306
3	F	-0.222
4	F	-0.195
5	F	-0.187
6	H	0.062
7	H	0.054
8	H	0.040

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

	x	y	z	Total
	-0.295	-1.430	0.346	1.500
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	4.301	-0.051	-0.008
y	-0.051	4.173	0.049
z	-0.008	0.049	3.923

<r²> (average value of r²) Å²

<r²>	112.138
(<r²>)^1/2	10.590

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at TPSSh/Def2TZVPP

	hartrees
Energy at 0K	-377.696243
Energy at 298.15K
HF Energy	-377.696243
Nuclear repulsion energy	192.732757

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/Def2TZVPP

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'	3053	3053	59.13	149.46	0.03	0.07
2	A'	3038	3038	2.51	59.84	0.45	0.62
3	A'	1495	1495	5.29	4.64	0.73	0.84
4	A'	1422	1422	7.31	1.52	0.34	0.51
5	A'	1406	1406	29.19	3.27	0.55	0.71
6	A'	1169	1169	125.13	3.49	0.28	0.44
7	A'	1090	1090	28.96	3.17	0.75	0.85
8	A'	860	860	30.88	6.53	0.14	0.25
9	A'	750	750	49.52	2.79	0.51	0.67
10	A'	505	505	11.11	1.36	0.75	0.85
11	A'	227	227	1.62	0.20	0.51	0.67
12	A"	3097	3097	18.95	53.47	0.75	0.86
13	A"	1378	1378	19.45	1.20	0.75	0.86
14	A"	1276	1276	15.24	9.54	0.75	0.86
15	A"	1120	1120	108.24	1.03	0.75	0.86
16	A"	943	943	81.08	2.81	0.75	0.86
17	A"	358	358	0.27	0.26	0.75	0.86
18	A"	111	111	1.89	0.08	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11648.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11648.2 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/Def2TZVPP

A	B	C
0.24619	0.13800	0.11313

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

Geometric Data calculated at TPSSh/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.740	-0.837	0.000
C2	0.360	0.629	0.000
F3	-0.389	-1.632	0.000
F4	-0.389	0.932	1.101
F5	-0.389	0.932	-1.101
H6	1.325	-1.058	-0.896
H7	1.325	-1.058	0.896
H8	1.244	1.274	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5144	1.3806	2.3694	2.3694	1.0929	1.0929	2.1703
C2	1.5144		2.3816	1.3651	1.3651	2.1406	2.1406	1.0946
F3	1.3806	2.3816		2.7902	2.7902	2.0174	2.0174	3.3333
F4	2.3694	1.3651	2.7902		2.2017	3.2993	2.6345	1.9986
F5	2.3694	1.3651	2.7902	2.2017		2.6345	3.2993	1.9986
H6	1.0929	2.1406	2.0174	3.2993	2.6345		1.7918	2.4998
H7	1.0929	2.1406	2.0174	2.6345	3.2993	1.7918		2.4998
H8	2.1703	1.0946	3.3333	1.9986	1.9986	2.4998	2.4998

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	110.637	C1	C2	F5	110.637
C1	C2	H8	111.563	C2	C1	F3	110.619
C2	C1	H6	109.304	C2	C1	H7	109.304
F3	C1	H6	108.742	F3	C1	H7	108.742
F4	C2	F5	107.497	F4	C2	H8	108.184
F5	C2	H8	108.184	H6	C1	H7	110.119

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.145
2	C	0.328
3	F	-0.213
4	F	-0.188
5	F	-0.188
6	H	0.049
7	H	0.049
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
	3.102	0.050	0.000	3.103
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	4.144	-0.017	0.000
y	-0.017	4.194	0.000
z	0.000	0.000	4.105

<r²> (average value of r²) Å²

<r²>	103.855
(<r²>)^1/2	10.191

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

using model chemistry: TPSSh/Def2TZVPP

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/Def2TZVPP

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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