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 PBEPBEultrafine/TZVP

	hartrees
Energy at 0K	-377.305527
Energy at 298.15K
HF Energy	-377.305527
Nuclear repulsion energy	188.752077

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 PBEPBEultrafine/TZVP

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	3047	3012	20.09	41.06	0.72	0.84
2	A	3001	2967	28.26	92.06	0.33	0.49
3	A	2984	2950	14.36	141.42	0.07	0.13
4	A	1439	1422	3.83	6.38	0.72	0.84
5	A	1397	1381	12.51	3.24	0.68	0.81
6	A	1353	1337	16.82	5.10	0.74	0.85
7	A	1297	1282	12.25	3.06	0.74	0.85
8	A	1226	1212	7.76	7.91	0.74	0.85
9	A	1103	1091	83.40	4.32	0.49	0.66
10	A	1093	1081	9.66	1.70	0.60	0.75
11	A	1047	1036	253.45	0.32	0.57	0.73
12	A	1030	1019	36.52	5.80	0.52	0.68
13	A	871	861	43.86	4.62	0.38	0.55
14	A	556	550	3.26	2.47	0.37	0.54
15	A	460	455	18.25	0.91	0.74	0.85
16	A	410	406	4.59	1.97	0.54	0.70
17	A	236	234	8.23	0.10	0.60	0.75
18	A	112	111	8.30	0.04	0.47	0.64

Unscaled Zero Point Vibrational Energy (zpe) 11332.3 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 11203.1 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 PBEPBEultrafine/TZVP

A	B	C
0.29613	0.11858	0.09140

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

Geometric Data calculated at PBEPBEultrafine/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.780	-0.587	-0.291
C2	0.469	0.021	0.329
F3	-1.904	0.107	0.155
F4	1.543	-0.778	-0.005
F5	0.698	1.275	-0.181
H6	-0.720	-0.514	-1.388
H7	-0.864	-1.640	0.019
H8	0.417	0.103	1.427

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5201	1.3943	2.3484	2.3793	1.1011	1.1009	2.2040
C2	1.5201		2.3806	1.3802	1.3733	2.1552	2.1513	1.1023
F3	1.3943	2.3806		3.5630	2.8718	2.0417	2.0377	2.6469
F4	2.3484	1.3802	3.5630		2.2272	2.6651	2.5571	2.0238
F5	2.3793	1.3733	2.8718	2.2272		2.5823	3.3129	2.0094
H6	1.1011	2.1552	2.0417	2.6651	2.5823		1.8073	3.0976
H7	1.1009	2.1513	2.0377	2.5571	3.3129	1.8073		2.5806
H8	2.2040	1.1023	2.6469	2.0238	2.0094	3.0976	2.5806

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	108.042	C1	C2	F5	110.533
C1	C2	H8	113.418	C2	C1	F3	109.462
C2	C1	H6	109.581	C2	C1	H7	109.285
F3	C1	H6	109.247	F3	C1	H7	108.929
F4	C2	F5	107.974	F4	C2	H8	108.704
F5	C2	H8	108.026	H6	C1	H7	110.319

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.026
2	C	0.162
3	F	-0.195
4	F	-0.165
5	F	-0.153
6	H	0.135
7	H	0.128
8	H	0.113

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

	x	y	z	Total
	-0.286	-1.466	0.346	1.534
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.934	1.646	1.514
y	1.646	-28.313	0.539
z	1.514	0.539	-25.197

Traceless
	x	y	z
x	-6.179	1.646	1.514
y	1.646	0.752	0.539
z	1.514	0.539	5.427

Polar
3z²-r²	10.853
x²-y²	-4.621
xy	1.646
xz	1.514
yz	0.539

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

	x	y	z
x	4.206	-0.058	-0.009
y	-0.058	4.140	0.042
z	-0.009	0.042	3.925

<r²> (average value of r²) Å²

<r²>	113.696
(<r²>)^1/2	10.663

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at PBEPBEultrafine/TZVP

	hartrees
Energy at 0K	-377.303411
Energy at 298.15K
HF Energy	-377.303411
Nuclear repulsion energy	191.284102

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 PBEPBEultrafine/TZVP

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'	2976	2942	48.50	163.45	0.01	0.03
2	A'	2961	2927	13.50	57.86	0.67	0.80
3	A'	1435	1418	6.20	5.93	0.71	0.83
4	A'	1379	1363	11.66	3.09	0.60	0.75
5	A'	1357	1341	28.10	4.61	0.66	0.79
6	A'	1130	1118	121.75	4.03	0.21	0.35
7	A'	1055	1043	29.92	3.42	0.74	0.85
8	A'	837	827	33.22	5.84	0.18	0.31
9	A'	737	728	48.35	3.26	0.54	0.70
10	A'	498	492	10.60	1.82	0.75	0.85
11	A'	227	224	1.88	0.26	0.48	0.65
12	A"	3027	2992	16.60	57.28	0.75	0.86
13	A"	1338	1323	19.97	1.98	0.75	0.86
14	A"	1240	1225	9.86	13.92	0.75	0.86
15	A"	1078	1066	111.12	1.04	0.75	0.86
16	A"	905	895	89.25	3.45	0.75	0.86
17	A"	359	355	0.27	0.36	0.75	0.86
18	A"	110	108	2.06	0.08	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11323.2 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 11194.1 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 PBEPBEultrafine/TZVP

A	B	C
0.24305	0.13551	0.11085

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

Geometric Data calculated at PBEPBEultrafine/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.737	-0.841	0.000
C2	0.358	0.630	0.000
F3	-0.389	-1.653	0.000
F4	-0.389	0.944	1.111
F5	-0.389	0.944	-1.111
H6	1.334	-1.054	-0.902
H7	1.334	-1.054	0.902
H8	1.260	1.269	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5188	1.3882	2.3844	2.3844	1.1024	1.1024	2.1741
C2	1.5188		2.4020	1.3747	1.3747	2.1454	2.1454	1.1057
F3	1.3882	2.4020		2.8243	2.8243	2.0347	2.0347	3.3555
F4	2.3844	1.3747	2.8243		2.2214	3.3182	2.6466	2.0145
F5	2.3844	1.3747	2.8243	2.2214		2.6466	3.3182	2.0145
H6	1.1024	2.1454	2.0347	3.3182	2.6466		1.8034	2.4937
H7	1.1024	2.1454	2.0347	2.6466	3.3182	1.8034		2.4937
H8	2.1741	1.1057	3.3555	2.0145	2.0145	2.4937	2.4937

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	110.890	C1	C2	F5	110.890
C1	C2	H8	110.890	C2	C1	F3	111.361
C2	C1	H6	108.828	C2	C1	H7	108.828
F3	C1	H6	109.026	F3	C1	H7	109.026
F4	C2	F5	107.795	F4	C2	H8	108.126
F5	C2	H8	108.126	H6	C1	H7	109.757

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.031
2	C	0.182
3	F	-0.186
4	F	-0.156
5	F	-0.156
6	H	0.127
7	H	0.127
8	H	0.093

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

	x	y	z	Total
	3.173	0.043	0.000	3.173
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.641	-0.363	0.000
y	-0.363	-29.366	0.000
z	0.000	0.000	-29.016

Traceless
	x	y	z
x	3.550	-0.363	0.000
y	-0.363	-2.038	0.000
z	0.000	0.000	-1.512

Polar
3z²-r²	-3.024
x²-y²	3.725
xy	-0.363
xz	0.000
yz	0.000

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

	x	y	z
x	4.126	0.000	0.000
y	0.000	4.113	0.000
z	0.000	0.000	4.094

<r²> (average value of r²) Å²

<r²>	105.662
(<r²>)^1/2	10.279

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

using model chemistry: PBEPBEultrafine/TZVP

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: PBEPBEultrafine/TZVP

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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