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 B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-377.409669
Energy at 298.15K
HF Energy	-377.409669
Nuclear repulsion energy	190.378693

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3131	3021	27.10
2	A	3084	2976	33.05
3	A	3063	2956	17.32
4	A	1466	1414	2.23
5	A	1447	1396	20.85
6	A	1390	1342	24.79
7	A	1323	1277	22.28
8	A	1251	1207	13.84
9	A	1166	1125	96.89
10	A	1131	1092	70.32
11	A	1125	1086	188.66
12	A	1103	1064	16.01
13	A	908	876	32.49
14	A	577	556	3.77
15	A	468	451	17.30
16	A	425	410	5.14
17	A	237	229	7.73
18	A	112	108	7.41

Unscaled Zero Point Vibrational Energy (zpe) 11702.9 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 11293.3 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 B3PW91/cc-pVDZ

A	B	C
0.30171	0.12059	0.09306

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.778	-0.580	-0.288
C2	0.467	0.021	0.325
F3	-1.887	0.109	0.154
F4	1.529	-0.770	-0.004
F5	0.694	1.261	-0.181
H6	-0.710	-0.510	-1.386
H7	-0.858	-1.637	0.013
H8	0.407	0.102	1.424

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5120	1.3783	2.3317	2.3595	1.1021	1.1018	2.1905
C2	1.5120		2.3614	1.3645	1.3590	2.1437	2.1446	1.1030
F3	1.3783	2.3614		3.5303	2.8458	2.0345	2.0312	2.6214
F4	2.3317	1.3645	3.5303		2.2035	2.6435	2.5390	2.0147
F5	2.3595	1.3590	2.8458	2.2035		2.5614	3.2930	2.0003
H6	1.1021	2.1437	2.0345	2.6435	2.5614		1.8022	3.0848
H7	1.1018	2.1446	2.0312	2.5390	3.2930	1.8022		2.5714
H8	2.1905	1.1030	2.6214	2.0147	2.0003	3.0848	2.5714

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	108.202	C1	C2	F5	110.421
C1	C2	H8	112.854	C2	C1	F3	109.489
C2	C1	H6	109.170	C2	C1	H7	109.263
F3	C1	H6	109.717	F3	C1	H7	109.470
F4	C2	F5	108.010	F4	C2	H8	109.010
F5	C2	H8	108.227	H6	C1	H7	109.718

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.169
2	C	0.329
3	F	-0.236
4	F	-0.210
5	F	-0.201
6	H	0.058
7	H	0.051
8	H	0.041

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

	x	y	z	Total
	-0.250	-1.342	0.323	1.403
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.582	1.388	1.246
y	1.388	-27.295	0.487
z	1.246	0.487	-24.469

Traceless
	x	y	z
x	-5.700	1.388	1.246
y	1.388	0.731	0.487
z	1.246	0.487	4.969

Polar
3z²-r²	9.938
x²-y²	-4.287
xy	1.388
xz	1.246
yz	0.487

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

	x	y	z
x	3.473	-0.005	0.032
y	-0.005	3.488	0.058
z	0.032	0.058	3.419

<r²> (average value of r²) Å²

<r²>	111.418
(<r²>)^1/2	10.555

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-377.407110
Energy at 298.15K
HF Energy	-377.407110
Nuclear repulsion energy	193.125600

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3061	2954	62.39
2	A'	3045	2939	11.26
3	A'	1461	1409	5.99
4	A'	1428	1378	33.72
5	A'	1398	1349	25.05
6	A'	1191	1150	124.40
7	A'	1111	1072	24.25
8	A'	878	848	33.92
9	A'	759	732	48.92
10	A'	516	498	11.69
11	A'	227	219	1.80
12	A"	3115	3006	23.44
13	A"	1383	1335	35.91
14	A"	1272	1228	18.00
15	A"	1144	1104	112.20
16	A"	951	918	55.75
17	A"	364	351	0.15
18	A"	109	105	1.84

Unscaled Zero Point Vibrational Energy (zpe) 11706.3 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 11296.5 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 B3PW91/cc-pVDZ

A	B	C
0.24696	0.13884	0.11375

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.735	-0.834	0.000
C2	0.356	0.629	0.000
F3	-0.388	-1.627	0.000
F4	-0.388	0.928	1.099
F5	-0.388	0.928	-1.099
H6	1.335	-1.050	-0.900
H7	1.335	-1.050	0.900
H8	1.255	1.272	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5109	1.3748	2.3607	2.3607	1.1028	1.1028	2.1692
C2	1.5109		2.3755	1.3603	1.3603	2.1412	2.1412	1.1055
F3	1.3748	2.3755		2.7818	2.7818	2.0277	2.0277	3.3324
F4	2.3607	1.3603	2.7818		2.1979	3.2976	2.6303	2.0062
F5	2.3607	1.3603	2.7818	2.1979		2.6303	3.2976	2.0062
H6	1.1028	2.1412	2.0277	3.2976	2.6303		1.7998	2.4911
H7	1.1028	2.1412	2.0277	2.6303	3.2976	1.7998		2.4911
H8	2.1692	1.1055	3.3324	2.0062	2.0062	2.4911	2.4911

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	110.500	C1	C2	F5	110.500
C1	C2	H8	111.055	C2	C1	F3	110.721
C2	C1	H6	109.009	C2	C1	H7	109.009
F3	C1	H6	109.356	F3	C1	H7	109.356
F4	C2	F5	107.772	F4	C2	H8	108.457
F5	C2	H8	108.457	H6	C1	H7	109.369

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.179
2	C	0.334
3	F	-0.229
4	F	-0.203
5	F	-0.203
6	H	0.048
7	H	0.048
8	H	0.025

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

	x	y	z	Total
	2.934	0.060	0.000	2.935
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.766	-0.270	0.000
y	-0.270	-28.377	0.000
z	0.000	0.000	-27.939

Traceless
	x	y	z
x	3.392	-0.270	0.000
y	-0.270	-2.024	0.000
z	0.000	0.000	-1.368

Polar
3z²-r²	-2.736
x²-y²	3.611
xy	-0.270
xz	0.000
yz	0.000

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

	x	y	z
x	3.476	0.004	0.000
y	0.004	3.487	0.000
z	0.000	0.000	3.453

<r²> (average value of r²) Å²

<r²>	103.145
(<r²>)^1/2	10.156

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

using model chemistry: B3PW91/cc-pVDZ

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: B3PW91/cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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