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/6-31G

	hartrees
Energy at 0K	-377.063174
Energy at 298.15K
HF Energy	-377.063174
Nuclear repulsion energy	187.627752

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/6-31G

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	3205	3063	21.14	27.89	0.55	0.71
2	A	3181	3040	13.37	101.85	0.38	0.55
3	A	3128	2991	8.53	102.57	0.09	0.16
4	A	1545	1477	6.04	10.42	0.74	0.85
5	A	1469	1404	9.45	3.92	0.74	0.85
6	A	1427	1364	20.44	6.64	0.74	0.85
7	A	1358	1299	12.22	3.59	0.74	0.85
8	A	1268	1212	9.07	10.74	0.73	0.85
9	A	1177	1125	38.45	4.92	0.75	0.86
10	A	1145	1095	52.79	4.07	0.58	0.74
11	A	1098	1050	160.93	1.30	0.36	0.53
12	A	1067	1020	13.73	8.71	0.47	0.64
13	A	926	886	35.48	6.04	0.33	0.49
14	A	551	526	5.94	2.58	0.41	0.58
15	A	466	445	23.57	1.16	0.73	0.84
16	A	410	392	8.93	2.03	0.60	0.75
17	A	235	224	12.44	0.10	0.61	0.76
18	A	121	115	11.47	0.06	0.69	0.82

Unscaled Zero Point Vibrational Energy (zpe) 11887.3 cm^-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 11363.1 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 PBE1PBE/6-31G

A	B	C
0.28888	0.11838	0.09082

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

Geometric Data calculated at PBE1PBE/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.754	-0.595	-0.309
C2	0.454	0.021	0.337
F3	-1.909	0.086	0.162
F4	1.561	-0.776	0.002
F5	0.673	1.300	-0.182
H6	-0.693	-0.489	-1.393
H7	-0.830	-1.649	-0.033
H8	0.390	0.099	1.422

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5017	1.4208	2.3429	2.3756	1.0914	1.0913	2.1872
C2	1.5017		2.3702	1.4042	1.3974	2.1372	2.1380	1.0897
F3	1.4208	2.3702		3.5788	2.8740	2.0562	2.0519	2.6211
F4	2.3429	1.4042	3.5788		2.2647	2.6664	2.5454	2.0377
F5	2.3756	1.3974	2.8740	2.2647		2.5559	3.3124	2.0233
H6	1.0914	2.1372	2.0562	2.6664	2.5559		1.7921	3.0726
H7	1.0913	2.1380	2.0519	2.5454	3.3124	1.7921		2.5804
H8	2.1872	1.0897	2.6211	2.0377	2.0233	3.0726	2.5804

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	107.413	C1	C2	F5	110.004
C1	C2	H8	114.200	C2	C1	F3	108.355
C2	C1	H6	110.004	C2	C1	H7	110.077
F3	C1	H6	109.160	F3	C1	H7	108.822
F4	C2	F5	107.867	F4	C2	H8	108.933
F5	C2	H8	108.248	H6	C1	H7	110.381

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.041
2	C	0.399
3	F	-0.338
4	F	-0.321
5	F	-0.310
6	H	0.211
7	H	0.198
8	H	0.201

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

	x	y	z	Total
	-0.303	-1.735	0.391	1.804
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.563	1.809	1.688
y	1.809	-27.996	0.713
z	1.688	0.713	-24.220

Traceless
	x	y	z
x	-7.455	1.809	1.688
y	1.809	0.896	0.713
z	1.688	0.713	6.559

Polar
3z²-r²	13.118
x²-y²	-5.567
xy	1.809
xz	1.688
yz	0.713

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

	x	y	z
x	3.256	-0.141	-0.073
y	-0.141	3.324	0.016
z	-0.073	0.016	3.038

<r²> (average value of r²) Å²

<r²>	114.160
(<r²>)^1/2	10.685

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at PBE1PBE/6-31G

	hartrees
Energy at 0K	-377.059481
Energy at 298.15K
HF Energy	-377.059481
Nuclear repulsion energy	190.463953

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/6-31G

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'	3145	3007	38.33	100.21	0.12	0.22
2	A'	3115	2977	6.16	81.53	0.20	0.34
3	A'	1540	1472	6.08	10.61	0.73	0.85
4	A'	1461	1396	4.04	1.52	0.69	0.82
5	A'	1427	1364	28.33	7.11	0.72	0.83
6	A'	1185	1133	77.97	6.73	0.44	0.61
7	A'	1076	1028	10.60	3.63	0.73	0.84
8	A'	895	855	41.18	7.61	0.10	0.18
9	A'	743	710	51.47	3.80	0.59	0.74
10	A'	475	454	16.95	2.41	0.75	0.86
11	A'	226	216	2.35	0.23	0.56	0.72
12	A"	3182	3042	13.66	55.43	0.75	0.86
13	A"	1416	1353	26.20	1.92	0.75	0.86
14	A"	1285	1228	13.01	21.63	0.75	0.86
15	A"	1147	1096	69.10	0.89	0.75	0.86
16	A"	974	931	61.24	4.96	0.75	0.86
17	A"	363	347	0.18	0.36	0.75	0.86
18	A"	112	107	3.05	0.12	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11882.8 cm^-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 11358.8 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/6-31G

A	B	C
0.23398	0.13791	0.11186

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

Geometric Data calculated at PBE1PBE/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.761	-0.818	0.000
C2	0.371	0.630	0.000
F3	-0.397	-1.633	0.000
F4	-0.397	0.923	1.131
F5	-0.397	0.923	-1.131
H6	1.346	-1.043	-0.895
H7	1.346	-1.043	0.895
H8	1.240	1.292	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5001	1.4167	2.3781	2.3781	1.0924	1.0924	2.1641
C2	1.5001		2.3904	1.3987	1.3987	2.1333	2.1333	1.0925
F3	1.4167	2.3904		2.7958	2.7958	2.0467	2.0467	3.3527
F4	2.3781	1.3987	2.7958		2.2629	3.3184	2.6384	2.0243
F5	2.3781	1.3987	2.7958	2.2629		2.6384	3.3184	2.0243
H6	1.0924	2.1333	2.0467	3.3184	2.6384		1.7900	2.5030
H7	1.0924	2.1333	2.0467	2.6384	3.3184	1.7900		2.5030
H8	2.1641	1.0925	3.3527	2.0243	2.0243	2.5030	2.5030

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	110.195	C1	C2	F5	110.195
C1	C2	H8	112.216	C2	C1	F3	110.046
C2	C1	H6	109.747	C2	C1	H7	109.747
F3	C1	H6	108.629	F3	C1	H7	108.629
F4	C2	F5	107.977	F4	C2	H8	108.063
F5	C2	H8	108.063	H6	C1	H7	110.022

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.026
2	C	0.405
3	F	-0.328
4	F	-0.311
5	F	-0.311
6	H	0.195
7	H	0.195
8	H	0.182

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

	x	y	z	Total
	3.847	0.139	0.000	3.849
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.697	-0.372	0.000
y	-0.372	-29.106	0.000
z	0.000	0.000	-28.928

Traceless
	x	y	z
x	4.320	-0.372	0.000
y	-0.372	-2.294	0.000
z	0.000	0.000	-2.026

Polar
3z²-r²	-4.052
x²-y²	4.410
xy	-0.372
xz	0.000
yz	0.000

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

	x	y	z
x	3.254	0.065	0.000
y	0.065	3.133	0.000
z	0.000	0.000	3.327

<r²> (average value of r²) Å²

<r²>	105.194
(<r²>)^1/2	10.256

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

using model chemistry: PBE1PBE/6-31G

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/6-31G

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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