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 HF/CEP-121G

	hartrees
Energy at 0K	-84.206497
Energy at 298.15K
HF Energy	-84.206497
Nuclear repulsion energy	107.335449

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 HF/CEP-121G

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	3355	3061	25.20	21.44	0.27	0.43
2	A	3340	3048	6.86	90.87	0.41	0.58
3	A	3263	2977	14.32	100.30	0.08	0.15
4	A	1635	1492	9.17	7.33	0.75	0.85
5	A	1576	1438	7.90	2.34	0.75	0.86
6	A	1504	1372	27.18	5.65	0.75	0.86
7	A	1443	1317	21.31	2.35	0.73	0.84
8	A	1346	1228	15.65	9.73	0.72	0.84
9	A	1241	1133	38.07	8.41	0.74	0.85
10	A	1209	1103	65.32	4.31	0.52	0.69
11	A	1138	1039	221.46	3.67	0.38	0.55
12	A	1105	1008	80.32	10.88	0.42	0.59
13	A	973	888	63.81	8.43	0.29	0.45
14	A	583	532	8.76	3.18	0.30	0.46
15	A	485	442	37.54	0.80	0.74	0.85
16	A	433	395	8.82	2.25	0.54	0.70
17	A	266	243	17.75	0.11	0.56	0.71
18	A	104	95	18.54	0.07	0.65	0.78

Unscaled Zero Point Vibrational Energy (zpe) 12499.2 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 11405.5 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 HF/CEP-121G

A	B	C
0.29128	0.11666	0.09053

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

Geometric Data calculated at HF/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.784	-0.553	-0.351
C2	0.448	0.016	0.330
F3	-1.917	0.104	0.193
F4	1.531	-0.811	0.022
F5	0.750	1.273	-0.183
H6	-0.761	-0.364	-1.414
H7	-0.878	-1.607	-0.139
H8	0.372	0.099	1.401

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5189	1.4179	2.3596	2.3907	1.0792	1.0793	2.1984
C2	1.5189		2.3710	1.3970	1.3908	2.1560	2.1478	1.0771
F3	1.4179	2.3710		3.5717	2.9363	2.0339	2.0287	2.5883
F4	2.3596	1.3970	3.5717		2.2346	2.7411	2.5427	2.0190
F5	2.3907	1.3908	2.9363	2.2346		2.5453	3.3084	2.0078
H6	1.0792	2.1560	2.0339	2.7411	2.5453		1.7837	3.0696
H7	1.0793	2.1478	2.0287	2.5427	3.3084	1.7837		2.6164
H8	2.1984	1.0771	2.5883	2.0190	2.0078	3.0696	2.6164

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	107.963	C1	C2	F5	110.416
C1	C2	H8	114.676	C2	C1	F3	107.624
C2	C1	H6	111.032	C2	C1	H7	110.366
F3	C1	H6	108.313	F3	C1	H7	107.894
F4	C2	F5	106.555	F4	C2	H8	108.699
F5	C2	H8	108.219	H6	C1	H7	111.460

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	0.028
2	C	0.400
3	F	-0.349
4	F	-0.310
5	F	-0.295
6	H	0.182
7	H	0.175
8	H	0.169

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

	x	y	z	Total
	-0.555	-2.030	0.341	2.132
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.124	2.412	2.547
y	2.412	-29.334	0.897
z	2.547	0.897	-24.185

Traceless
	x	y	z
x	-9.365	2.412	2.547
y	2.412	0.821	0.897
z	2.547	0.897	8.544

Polar
3z²-r²	17.088
x²-y²	-6.791
xy	2.412
xz	2.547
yz	0.897

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

	x	y	z
x	3.238	-0.164	-0.135
y	-0.164	3.275	0.011
z	-0.135	0.011	2.994

<r²> (average value of r²) Å²

<r²>	94.870
(<r²>)^1/2	9.740

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at HF/CEP-121G

	hartrees
Energy at 0K	-84.202384
Energy at 298.15K
HF Energy	-84.202384
Nuclear repulsion energy	109.072807

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 HF/CEP-121G

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'	3311	3021	35.23	82.80	0.15	0.27
2	A'	3249	2964	15.08	93.56	0.13	0.23
3	A'	1632	1489	9.85	6.67	0.74	0.85
4	A'	1551	1415	11.00	1.91	0.70	0.83
5	A'	1529	1395	30.59	4.04	0.75	0.86
6	A'	1257	1147	112.93	8.65	0.44	0.62
7	A'	1130	1031	22.15	5.97	0.75	0.86
8	A'	925	844	63.82	11.92	0.06	0.11
9	A'	772	704	80.74	4.18	0.57	0.72
10	A'	506	462	23.60	2.05	0.74	0.85
11	A'	249	227	3.80	0.30	0.56	0.72
12	A"	3330	3039	16.92	45.41	0.75	0.86
13	A"	1500	1369	31.97	1.89	0.75	0.86
14	A"	1364	1245	20.57	17.95	0.75	0.86
15	A"	1213	1107	93.90	1.93	0.75	0.86
16	A"	1025	935	100.84	6.92	0.75	0.86
17	A"	380	347	0.19	0.33	0.75	0.86
18	A"	117	107	4.68	0.14	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12519.8 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 11424.3 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 HF/CEP-121G

A	B	C
0.23836	0.13628	0.11150

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

Geometric Data calculated at HF/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.762	-0.835	0.000
C2	0.373	0.631	0.000
F3	-0.396	-1.639	0.000
F4	-0.396	0.934	1.118
F5	-0.396	0.934	-1.118
H6	1.328	-1.067	-0.891
H7	1.328	-1.067	0.891
H8	1.230	1.288	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5170	1.4098	2.3924	2.3924	1.0806	1.0806	2.1747
C2	1.5170		2.3972	1.3909	1.3909	2.1423	2.1423	1.0797
F3	1.4098	2.3972		2.8060	2.8060	2.0232	2.0232	3.3490
F4	2.3924	1.3909	2.8060		2.2364	3.3190	2.6518	2.0052
F5	2.3924	1.3909	2.8060	2.2364		2.6518	3.3190	2.0052
H6	1.0806	2.1423	2.0232	3.3190	2.6518		1.7814	2.5204
H7	1.0806	2.1423	2.0232	2.6518	3.3190	1.7814		2.5204
H8	2.1747	1.0797	3.3490	2.0052	2.0052	2.5204	2.5204

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	110.636	C1	C2	F5	110.636
C1	C2	H8	112.656	C2	C1	F3	109.925
C2	C1	H6	109.985	C2	C1	H7	109.985
F3	C1	H6	107.932	F3	C1	H7	107.932
F4	C2	F5	107.009	F4	C2	H8	107.841
F5	C2	H8	107.841	H6	C1	H7	111.033

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	0.030
2	C	0.404
3	F	-0.332
4	F	-0.294
5	F	-0.294
6	H	0.169
7	H	0.169
8	H	0.148

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

	x	y	z	Total
	4.813	0.156	0.000	4.816
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.098	-0.493	0.000
y	-0.493	-30.238	0.000
z	0.000	0.000	-30.242

Traceless
	x	y	z
x	5.142	-0.493	0.000
y	-0.493	-2.568	0.000
z	0.000	0.000	-2.574

Polar
3z²-r²	-5.148
x²-y²	5.140
xy	-0.493
xz	0.000
yz	0.000

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

	x	y	z
x	3.251	0.063	0.000
y	0.063	3.039	0.000
z	0.000	0.000	3.279

<r²> (average value of r²) Å²

<r²>	87.480
(<r²>)^1/2	9.353

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

using model chemistry: HF/CEP-121G

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: HF/CEP-121G

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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