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 BLYP/Def2TZVPP

	hartrees
Energy at 0K	-377.647135
Energy at 298.15K
HF Energy	-377.647135
Nuclear repulsion energy	187.968505

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 BLYP/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	3038	3038	22.69	37.20	0.70	0.82
2	A	3001	3001	23.64	99.44	0.31	0.48
3	A	2980	2980	16.22	133.75	0.06	0.12
4	A	1452	1452	4.10	5.22	0.72	0.84
5	A	1390	1390	7.96	2.52	0.57	0.73
6	A	1347	1347	14.14	3.64	0.74	0.85
7	A	1295	1295	10.38	2.23	0.75	0.86
8	A	1221	1221	8.06	5.86	0.72	0.84
9	A	1089	1089	23.00	1.72	0.14	0.25
10	A	1080	1080	63.55	3.79	0.74	0.85
11	A	1015	1015	251.93	0.26	0.66	0.79
12	A	1002	1002	23.92	6.29	0.48	0.64
13	A	862	862	50.22	4.62	0.34	0.51
14	A	546	546	3.17	2.32	0.33	0.49
15	A	457	457	18.26	0.82	0.73	0.84
16	A	404	404	3.92	1.73	0.51	0.68
17	A	236	236	7.70	0.10	0.62	0.76
18	A	111	111	7.77	0.04	0.64	0.78

Unscaled Zero Point Vibrational Energy (zpe) 11262.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11262.7 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 BLYP/Def2TZVPP

A	B	C
0.29377	0.11752	0.09065

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

Geometric Data calculated at BLYP/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.780	-0.590	-0.298
C2	0.467	0.020	0.331
F3	-1.912	0.106	0.159
F4	1.552	-0.780	-0.002
F5	0.700	1.280	-0.183
H6	-0.728	-0.505	-1.390
H7	-0.872	-1.641	0.003
H8	0.416	0.104	1.424

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5242	1.4048	2.3590	2.3877	1.0971	1.0972	2.2088
C2	1.5242		2.3869	1.3885	1.3813	2.1605	2.1581	1.0978
F3	1.4048	2.3869		3.5794	2.8840	2.0436	2.0392	2.6496
F4	2.3590	1.3885	3.5794		2.2369	2.6838	2.5724	2.0269
F5	2.3877	1.3813	2.8840	2.2369		2.5855	3.3223	2.0120
H6	1.0971	2.1605	2.0436	2.6838	2.5855		1.8034	3.0990
H7	1.0972	2.1581	2.0392	2.5724	3.3223	1.8034		2.5929
H8	2.2088	1.0978	2.6496	2.0269	2.0120	3.0990	2.5929

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	108.081	C1	C2	F5	110.435
C1	C2	H8	113.802	C2	C1	F3	109.090
C2	C1	H6	109.946	C2	C1	H7	109.750
F3	C1	H6	108.914	F3	C1	H7	108.559
F4	C2	F5	107.728	F4	C2	H8	108.658
F5	C2	H8	107.962	H6	C1	H7	110.547

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.075
2	C	0.268
3	F	-0.229
4	F	-0.199
5	F	-0.191
6	H	0.097
7	H	0.091
8	H	0.089

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

	x	y	z	Total
	-0.288	-1.423	0.326	1.488
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.855	1.602	1.490
y	1.602	-28.331	0.538
z	1.490	0.538	-25.291

Traceless
	x	y	z
x	-6.045	1.602	1.490
y	1.602	0.742	0.538
z	1.490	0.538	5.302

Polar
3z²-r²	10.605
x²-y²	-4.525
xy	1.602
xz	1.490
yz	0.538

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

	x	y	z
x	4.517	-0.053	-0.003
y	-0.053	4.370	0.051
z	-0.003	0.051	4.097

<r²> (average value of r²) Å²

<r²>	114.484
(<r²>)^1/2	10.700

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at BLYP/Def2TZVPP

	hartrees
Energy at 0K	-377.644962
Energy at 298.15K
HF Energy	-377.644962
Nuclear repulsion energy	190.624887

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 BLYP/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'	2973	2973	56.27	167.83	0.01	0.03
2	A'	2960	2960	5.37	52.80	0.74	0.85
3	A'	1447	1447	5.11	5.32	0.71	0.83
4	A'	1377	1377	4.82	1.17	0.46	0.63
5	A'	1355	1355	25.96	4.75	0.52	0.69
6	A'	1107	1107	117.50	3.16	0.24	0.38
7	A'	1029	1029	27.12	3.27	0.74	0.85
8	A'	827	827	32.85	6.47	0.14	0.25
9	A'	723	723	48.87	3.20	0.51	0.68
10	A'	488	488	9.62	1.51	0.74	0.85
11	A'	227	227	1.53	0.24	0.49	0.66
12	A"	3017	3017	18.09	57.43	0.75	0.86
13	A"	1331	1331	14.89	1.51	0.75	0.86
14	A"	1236	1236	10.68	10.49	0.75	0.86
15	A"	1063	1063	84.56	0.82	0.75	0.86
16	A"	894	894	106.73	3.12	0.75	0.86
17	A"	356	356	0.36	0.33	0.75	0.86
18	A"	110	110	1.81	0.09	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11259.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11259.3 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 BLYP/Def2TZVPP

A	B	C
0.24038	0.13504	0.11047

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

Geometric Data calculated at BLYP/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.746	-0.841	0.000
C2	0.364	0.633	0.000
F3	-0.392	-1.653	0.000
F4	-0.392	0.943	1.116
F5	-0.392	0.943	-1.116
H6	1.336	-1.063	-0.900
H7	1.336	-1.063	0.900
H8	1.254	1.281	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5232	1.3982	2.3925	2.3925	1.0985	1.0985	2.1818
C2	1.5232		2.4080	1.3828	1.3828	2.1520	2.1520	1.1009
F3	1.3982	2.4080		2.8258	2.8258	2.0359	2.0359	3.3641
F4	2.3925	1.3828	2.8258		2.2318	3.3274	2.6561	2.0169
F5	2.3925	1.3828	2.8258	2.2318		2.6561	3.3274	2.0169
H6	1.0985	2.1520	2.0359	3.3274	2.6561		1.7998	2.5115
H7	1.0985	2.1520	2.0359	2.6561	3.3274	1.7998		2.5115
H8	2.1818	1.1009	3.3641	2.0169	2.0169	2.5115	2.5115

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	110.738	C1	C2	F5	110.738
C1	C2	H8	111.484	C2	C1	F3	110.954
C2	C1	H6	109.263	C2	C1	H7	109.263
F3	C1	H6	108.669	F3	C1	H7	108.669
F4	C2	F5	107.607	F4	C2	H8	108.065
F5	C2	H8	108.065	H6	C1	H7	110.012

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.075
2	C	0.292
3	F	-0.220
4	F	-0.193
5	F	-0.193
6	H	0.086
7	H	0.086
8	H	0.067

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

	x	y	z	Total
	3.099	0.045	0.000	3.099
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.710	-0.352	0.000
y	-0.352	-29.318	0.000
z	0.000	0.000	-29.026

Traceless
	x	y	z
x	3.461	-0.352	0.000
y	-0.352	-1.950	0.000
z	0.000	0.000	-1.512

Polar
3z²-r²	-3.023
x²-y²	3.608
xy	-0.352
xz	0.000
yz	0.000

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

	x	y	z
x	4.333	-0.019	0.000
y	-0.019	4.399	0.000
z	0.000	0.000	4.304

<r²> (average value of r²) Å²

<r²>	106.110
(<r²>)^1/2	10.301

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

using model chemistry: BLYP/Def2TZVPP

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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

using model chemistry: BLYP/Def2TZVPP

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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