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 PBE1PBE/6-311+G(3df,2p)

	hartrees
Energy at 0K	-377.300238
Energy at 298.15K
HF Energy	-377.300238
Nuclear repulsion energy	191.523035

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 PBE1PBE/6-311+G(3df,2p)

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	3132	3132	16.84	34.60	0.69	0.81
2	A	3086	3086	23.82	81.36	0.29	0.45
3	A	3068	3068	14.70	129.95	0.06	0.11
4	A	1489	1489	6.02	3.83	0.74	0.85
5	A	1454	1454	14.66	1.42	0.48	0.65
6	A	1397	1397	16.37	2.30	0.74	0.85
7	A	1341	1341	10.82	1.41	0.75	0.86
8	A	1271	1271	15.17	3.60	0.67	0.81
9	A	1176	1176	89.79	3.93	0.53	0.70
10	A	1139	1139	20.62	2.07	0.58	0.73
11	A	1134	1134	263.46	0.08	0.35	0.52
12	A	1111	1111	19.57	5.97	0.37	0.54
13	A	915	915	29.99	4.01	0.26	0.41
14	A	586	586	3.49	1.78	0.26	0.41
15	A	477	477	17.85	0.51	0.73	0.85
16	A	430	430	5.23	1.30	0.41	0.58
17	A	243	243	7.82	0.06	0.53	0.69
18	A	116	116	8.00	0.04	0.70	0.83

Unscaled Zero Point Vibrational Energy (zpe) 11782.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11782.4 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 PBE1PBE/6-311+G(3df,2p)

A	B	C
0.30621	0.12185	0.09414

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

Geometric Data calculated at PBE1PBE/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.777	-0.581	-0.284
C2	0.467	0.020	0.325
F3	-1.875	0.113	0.153
F4	1.521	-0.763	-0.006
F5	0.691	1.251	-0.181
H6	-0.718	-0.515	-1.373
H7	-0.867	-1.624	0.025
H8	0.414	0.103	1.414

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5094	1.3702	2.3221	2.3492	1.0925	1.0921	2.1841
C2	1.5094		2.3497	1.3543	1.3494	2.1386	2.1377	1.0939
F3	1.3702	2.3497		3.5107	2.8264	2.0154	2.0126	2.6130
F4	2.3221	1.3543	3.5107		2.1853	2.6356	2.5383	1.9983
F5	2.3492	1.3494	2.8264	2.1853		2.5545	3.2760	1.9843
H6	1.0925	2.1386	2.0154	2.6356	2.5545		1.7908	3.0715
H7	1.0921	2.1377	2.0126	2.5383	3.2760	1.7908		2.5599
H8	2.1841	1.0939	2.6130	1.9983	1.9843	3.0715	2.5599

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	108.244	C1	C2	F5	110.392
C1	C2	H8	113.098	C2	C1	F3	109.273
C2	C1	H6	109.518	C2	C1	H7	109.468
F3	C1	H6	109.327	F3	C1	H7	109.123
F4	C2	F5	107.857	F4	C2	H8	108.961
F5	C2	H8	108.155	H6	C1	H7	110.114

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.180
2	C	0.777
3	F	-0.443
4	F	-0.447
5	F	-0.453
6	H	0.136
7	H	0.129
8	H	0.121

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

	x	y	z	Total
	-0.298	-1.458	0.363	1.532
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.483	1.703	1.555
y	1.703	-28.065	0.512
z	1.555	0.512	-24.908

Traceless
	x	y	z
x	-5.996	1.703	1.555
y	1.703	0.630	0.512
z	1.555	0.512	5.366

Polar
3z²-r²	10.732
x²-y²	-4.417
xy	1.703
xz	1.555
yz	0.512

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

	x	y	z
x	4.536	-0.047	-0.009
y	-0.047	4.376	0.061
z	-0.009	0.061	4.129

<r²> (average value of r²) Å²

<r²>	110.797
(<r²>)^1/2	10.526

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at PBE1PBE/6-311+G(3df,2p)

	hartrees
Energy at 0K	-377.298450
Energy at 298.15K
HF Energy	-377.298450
Nuclear repulsion energy	194.213593

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 PBE1PBE/6-311+G(3df,2p)

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'	3067	3067	53.44	156.42	0.02	0.03
2	A'	3052	3052	2.48	44.07	0.71	0.83
3	A'	1482	1482	7.52	3.62	0.73	0.85
4	A'	1433	1433	22.13	2.07	0.31	0.47
5	A'	1408	1408	15.66	1.45	0.68	0.81
6	A'	1205	1205	125.95	4.09	0.16	0.27
7	A'	1128	1128	30.29	3.37	0.75	0.86
8	A'	882	882	27.66	6.69	0.12	0.22
9	A'	772	772	50.08	2.18	0.44	0.62
10	A'	524	524	12.05	1.02	0.75	0.85
11	A'	234	234	1.50	0.19	0.35	0.52
12	A"	3116	3116	13.40	48.13	0.75	0.86
13	A"	1386	1386	22.23	1.06	0.75	0.86
14	A"	1288	1288	20.86	6.59	0.75	0.86
15	A"	1151	1151	128.16	1.53	0.75	0.86
16	A"	957	957	55.46	1.98	0.75	0.86
17	A"	369	369	0.43	0.21	0.75	0.86
18	A"	117	117	1.97	0.07	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11785.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11785.2 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 PBE1PBE/6-311+G(3df,2p)

A	B	C
0.25097	0.13974	0.11470

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

Geometric Data calculated at PBE1PBE/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.731	-0.834	0.000
C2	0.353	0.626	0.000
F3	-0.385	-1.622	0.000
F4	-0.385	0.927	1.090
F5	-0.385	0.927	-1.090
H6	1.321	-1.051	-0.894
H7	1.321	-1.051	0.894
H8	1.246	1.263	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5081	1.3654	2.3527	2.3527	1.0933	1.0933	2.1593
C2	1.5081		2.3658	1.3506	1.3506	2.1327	2.1327	1.0963
F3	1.3654	2.3658		2.7722	2.7722	2.0091	2.0091	3.3135
F4	2.3527	1.3506	2.7722		2.1799	3.2805	2.6199	1.9900
F5	2.3527	1.3506	2.7722	2.1799		2.6199	3.2805	1.9900
H6	1.0933	2.1327	2.0091	3.2805	2.6199		1.7880	2.4816
H7	1.0933	2.1327	2.0091	2.6199	3.2805	1.7880		2.4816
H8	2.1593	1.0963	3.3135	1.9900	1.9900	2.4816	2.4816

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	110.656	C1	C2	F5	110.656
C1	C2	H8	111.025	C2	C1	F3	110.735
C2	C1	H6	109.095	C2	C1	H7	109.095
F3	C1	H6	109.095	F3	C1	H7	109.095
F4	C2	F5	107.614	F4	C2	H8	108.389
F5	C2	H8	108.389	H6	C1	H7	109.712

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.167
2	C	0.816
3	F	-0.456
4	F	-0.451
5	F	-0.451
6	H	0.129
7	H	0.129
8	H	0.116

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

	x	y	z	Total
	3.146	0.047	0.000	3.146
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.436	-0.368	0.000
y	-0.368	-28.903	0.000
z	0.000	0.000	-28.704

Traceless
	x	y	z
x	3.368	-0.368	0.000
y	-0.368	-1.833	0.000
z	0.000	0.000	-1.535

Polar
3z²-r²	-3.070
x²-y²	3.467
xy	-0.368
xz	0.000
yz	0.000

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

	x	y	z
x	4.338	-0.021	0.000
y	-0.021	4.429	0.000
z	0.000	0.000	4.290

<r²> (average value of r²) Å²

<r²>	102.743
(<r²>)^1/2	10.136

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

using model chemistry: PBE1PBE/6-311+G(3df,2p)

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: PBE1PBE/6-311+G(3df,2p)

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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