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 B97D3/cc-pVTZ

	hartrees
Energy at 0K	-377.488845
Energy at 298.15K
HF Energy	-377.488845
Nuclear repulsion energy	189.236187

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 B97D3/cc-pVTZ

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	3057	3014	30.18	40.28	0.72	0.84
2	A	3011	2969	34.02	92.21	0.33	0.50
3	A	2996	2954	19.21	139.57	0.07	0.12
4	A	1462	1442	3.28	5.95	0.71	0.83
5	A	1409	1389	10.01	2.73	0.47	0.64
6	A	1364	1345	16.21	3.81	0.74	0.85
7	A	1311	1292	11.76	2.26	0.74	0.85
8	A	1239	1221	8.95	5.68	0.73	0.84
9	A	1111	1096	71.31	2.98	0.51	0.67
10	A	1098	1083	20.55	2.42	0.61	0.76
11	A	1054	1039	261.65	0.11	0.72	0.84
12	A	1038	1023	22.79	5.42	0.55	0.71
13	A	877	864	41.27	4.31	0.34	0.50
14	A	560	552	3.03	2.08	0.35	0.52
15	A	465	458	17.30	0.76	0.73	0.85
16	A	413	407	3.85	1.64	0.51	0.68
17	A	239	236	7.07	0.09	0.60	0.75
18	A	114	113	7.13	0.03	0.68	0.81

Unscaled Zero Point Vibrational Energy (zpe) 11407.9 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 11248.2 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 B97D3/cc-pVTZ

A	B	C
0.29784	0.11908	0.09182

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.781	-0.586	-0.290
C2	0.469	0.021	0.328
F3	-1.899	0.108	0.155
F4	1.541	-0.775	-0.005
F5	0.696	1.271	-0.182
H6	-0.722	-0.515	-1.382
H7	-0.866	-1.634	0.018
H8	0.416	0.103	1.420

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5211	1.3895	2.3466	2.3755	1.0957	1.0958	2.1987
C2	1.5211		2.3762	1.3753	1.3688	2.1518	2.1495	1.0971
F3	1.3895	2.3762		3.5547	2.8634	2.0340	2.0302	2.6380
F4	2.3466	1.3753	3.5547		2.2208	2.6617	2.5558	2.0167
F5	2.3755	1.3688	2.8634	2.2208		2.5776	3.3050	2.0019
H6	1.0957	2.1518	2.0340	2.6617	2.5776		1.7980	3.0873
H7	1.0958	2.1495	2.0302	2.5558	3.3050	1.7980		2.5752
H8	2.1987	1.0971	2.6380	2.0167	2.0019	3.0873	2.5752

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	108.122	C1	C2	F5	110.459
C1	C2	H8	113.239	C2	C1	F3	109.368
C2	C1	H6	109.562	C2	C1	H7	109.373
F3	C1	H6	109.289	F3	C1	H7	108.977
F4	C2	F5	108.056	F4	C2	H8	108.792
F5	C2	H8	108.043	H6	C1	H7	110.254

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.120
2	C	0.330
3	F	-0.218
4	F	-0.192
5	F	-0.184
6	H	0.059
7	H	0.054
8	H	0.031

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

	x	y	z	Total
	-0.259	-1.340	0.320	1.402
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.917	1.462	1.332
y	1.462	-27.665	0.488
z	1.332	0.488	-24.835

Traceless
	x	y	z
x	-5.667	1.462	1.332
y	1.462	0.711	0.488
z	1.332	0.488	4.956

Polar
3z²-r²	9.912
x²-y²	-4.252
xy	1.462
xz	1.332
yz	0.488

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

	x	y	z
x	4.243	-0.023	0.025
y	-0.023	4.129	0.066
z	0.025	0.066	3.933

<r²> (average value of r²) Å²

<r²>	112.832
(<r²>)^1/2	10.622

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-377.486818
Energy at 298.15K
HF Energy	-377.486818
Nuclear repulsion energy	191.801155

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 B97D3/cc-pVTZ

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'	2987	2946	61.12	159.27	0.01	0.03
2	A'	2970	2928	16.87	57.10	0.68	0.81
3	A'	1457	1437	4.91	5.70	0.71	0.83
4	A'	1393	1374	6.56	1.56	0.38	0.55
5	A'	1374	1355	29.20	4.44	0.47	0.64
6	A'	1137	1121	126.55	2.74	0.31	0.48
7	A'	1061	1046	28.47	3.04	0.74	0.85
8	A'	837	825	31.16	5.93	0.17	0.29
9	A'	740	729	47.39	2.96	0.50	0.67
10	A'	502	495	9.60	1.44	0.75	0.86
11	A'	230	227	1.53	0.21	0.45	0.62
12	A"	3036	2994	24.86	57.75	0.75	0.86
13	A"	1352	1333	19.12	1.52	0.75	0.86
14	A"	1254	1236	12.23	10.27	0.75	0.86
15	A"	1090	1074	97.16	0.95	0.75	0.86
16	A"	918	905	90.23	2.79	0.75	0.86
17	A"	362	357	0.29	0.30	0.75	0.86
18	A"	113	112	1.68	0.06	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11405.5 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 11245.9 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 B97D3/cc-pVTZ

A	B	C
0.24444	0.13617	0.11143

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.736	-0.841	0.000
C2	0.357	0.631	0.000
F3	-0.388	-1.648	0.000
F4	-0.388	0.941	1.107
F5	-0.388	0.941	-1.107
H6	1.330	-1.055	-0.897
H7	1.330	-1.055	0.897
H8	1.254	1.267	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5202	1.3835	2.3802	2.3802	1.0972	1.0972	2.1710
C2	1.5202		2.3973	1.3699	1.3699	2.1435	2.1435	1.1005
F3	1.3835	2.3973		2.8158	2.8158	2.0271	2.0271	3.3458
F4	2.3802	1.3699	2.8158		2.2150	3.3097	2.6417	2.0074
F5	2.3802	1.3699	2.8158	2.2150		2.6417	3.3097	2.0074
H6	1.0972	2.1435	2.0271	3.3097	2.6417		1.7947	2.4904
H7	1.0972	2.1435	2.0271	2.6417	3.3097	1.7947		2.4904
H8	2.1710	1.1005	3.3458	2.0074	2.0074	2.4904	2.4904

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	110.784	C1	C2	F5	110.784
C1	C2	H8	110.863	C2	C1	F3	111.212
C2	C1	H6	108.890	C2	C1	H7	108.890
F3	C1	H6	109.051	F3	C1	H7	109.051
F4	C2	F5	107.886	F4	C2	H8	108.206
F5	C2	H8	108.206	H6	C1	H7	109.733

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.132
2	C	0.335
3	F	-0.210
4	F	-0.186
5	F	-0.186
6	H	0.049
7	H	0.049
8	H	0.016

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

	x	y	z	Total
	2.898	0.040	0.000	2.898
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.198	-0.308	0.000
y	-0.308	-28.704	0.000
z	0.000	0.000	-28.309

Traceless
	x	y	z
x	3.308	-0.308	0.000
y	-0.308	-1.950	0.000
z	0.000	0.000	-1.358

Polar
3z²-r²	-2.716
x²-y²	3.506
xy	-0.308
xz	0.000
yz	0.000

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

	x	y	z
x	4.098	-0.022	0.000
y	-0.022	4.185	0.000
z	0.000	0.000	4.056

<r²> (average value of r²) Å²

<r²>	104.832
(<r²>)^1/2	10.239

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

using model chemistry: B97D3/cc-pVTZ

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: B97D3/cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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