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	-84.328312
Energy at 298.15K
HF Energy	-84.328312
Nuclear repulsion energy	109.614926

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	3338	3016	63.62	22.83	0.24	0.39
2	A	3322	3001	14.04	103.65	0.42	0.59
3	A	3265	2949	28.77	103.99	0.08	0.16
4	A	1643	1485	9.37	5.92	0.73	0.84
5	A	1618	1462	13.33	2.30	0.50	0.66
6	A	1540	1391	38.26	4.07	0.75	0.85
7	A	1469	1327	37.83	2.16	0.74	0.85
8	A	1375	1242	20.21	7.56	0.72	0.84
9	A	1275	1152	127.15	4.97	0.69	0.81
10	A	1242	1122	108.11	5.00	0.75	0.85
11	A	1224	1106	172.63	1.20	0.17	0.29
12	A	1193	1078	89.39	5.82	0.42	0.60
13	A	988	893	42.79	5.57	0.30	0.46
14	A	625	565	6.25	1.65	0.34	0.51
15	A	510	460	26.46	0.51	0.73	0.85
16	A	458	413	6.47	1.52	0.46	0.63
17	A	265	239	10.91	0.05	0.51	0.68
18	A	122	110	11.09	0.01	0.52	0.68

Unscaled Zero Point Vibrational Energy (zpe) 12735.6 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 11505.3 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
0.30783	0.12170	0.09428

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	-0.786	-0.580	-0.291
C2	0.468	0.020	0.326
F3	-1.873	0.122	0.158
F4	1.515	-0.767	-0.003
F5	0.705	1.241	-0.184
H6	-0.739	-0.507	-1.370
H7	-0.886	-1.613	0.017
H8	0.417	0.104	1.404

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5206	1.3693	2.3260	2.3557	1.0830	1.0831	2.1875
C2	1.5206		2.3489	1.3501	1.3449	2.1477	2.1439	1.0820
F3	1.3693	2.3489		3.5057	2.8308	2.0044	2.0012	2.6066
F4	2.3260	1.3501	3.5057		2.1726	2.6485	2.5459	1.9855
F5	2.3557	1.3449	2.8308	2.1726		2.5589	3.2742	1.9748
H6	1.0830	2.1477	2.0044	2.6485	2.5589		1.7804	3.0667
H7	1.0831	2.1439	2.0012	2.5459	3.2742	1.7804		2.5629
H8	2.1875	1.0820	2.6066	1.9855	1.9748	3.0667	2.5629

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	108.093	C1	C2	F5	110.439
C1	C2	H8	113.311	C2	C1	F3	108.624
C2	C1	H6	110.014	C2	C1	H7	109.709
F3	C1	H6	109.082	F3	C1	H7	108.815
F4	C2	F5	107.442	F4	C2	H8	108.948
F5	C2	H8	108.438	H6	C1	H7	110.557

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	0.466
3	F	-0.349
4	F	-0.316
5	F	-0.306
6	H	0.167
7	H	0.165
8	H	0.146

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

	x	y	z	Total
	-0.318	-1.655	0.422	1.737
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.099	1.888	1.737
y	1.888	-27.995	0.599
z	1.737	0.599	-24.427

Traceless
	x	y	z
x	-6.888	1.888	1.737
y	1.888	0.768	0.599
z	1.737	0.599	6.120

Polar
3z²-r²	12.239
x²-y²	-5.104
xy	1.888
xz	1.737
yz	0.599

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

	x	y	z
x	3.389	-0.030	-0.019
y	-0.030	3.420	0.026
z	-0.019	0.026	3.358

<r²> (average value of r²) Å²

<r²>	90.988
(<r²>)^1/2	9.539

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at HF/CEP-121G*

	hartrees
Energy at 0K	-84.325549
Energy at 298.15K
HF Energy	-84.325549
Nuclear repulsion energy	111.152780

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'	3296	2978	71.94	92.93	0.13	0.23
2	A'	3253	2938	20.80	88.69	0.16	0.27
3	A'	1640	1482	10.07	4.09	0.73	0.84
4	A'	1593	1439	36.83	3.62	0.49	0.65
5	A'	1547	1398	39.05	2.32	0.74	0.85
6	A'	1301	1175	160.50	5.28	0.42	0.59
7	A'	1211	1094	34.93	4.32	0.75	0.86
8	A'	939	848	47.23	7.90	0.15	0.26
9	A'	815	737	68.48	2.53	0.51	0.68
10	A'	557	503	17.54	1.12	0.75	0.86
11	A'	254	230	2.88	0.14	0.43	0.60
12	A"	3316	2995	37.89	48.60	0.75	0.86
13	A"	1537	1389	49.37	1.48	0.75	0.86
14	A"	1393	1259	26.56	12.71	0.75	0.86
15	A"	1267	1145	136.47	1.77	0.75	0.86
16	A"	1057	955	75.77	3.43	0.75	0.86
17	A"	392	354	0.11	0.15	0.75	0.86
18	A"	123	111	3.03	0.02	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12745.4 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 11514.2 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 HF/CEP-121G*

A	B	C
0.25260	0.13953	0.11487

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	0.735	-0.841	0.000
C2	0.353	0.630	0.000
F3	-0.385	-1.620	0.000
F4	-0.385	0.928	1.085
F5	-0.385	0.928	-1.085
H6	1.315	-1.062	-0.889
H7	1.315	-1.062	0.889
H8	1.232	1.266	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5196	1.3641	2.3577	2.3577	1.0842	1.0842	2.1644
C2	1.5196		2.3680	1.3457	1.3457	2.1393	2.1393	1.0845
F3	1.3641	2.3680		2.7692	2.7692	1.9975	1.9975	3.3077
F4	2.3577	1.3457	2.7692		2.1704	3.2777	2.6236	1.9762
F5	2.3577	1.3457	2.7692	2.1704		2.6236	3.2777	1.9762
H6	1.0842	2.1393	1.9975	3.2777	2.6236		1.7784	2.4928
H7	1.0842	2.1393	1.9975	2.6236	3.2777	1.7784		2.4928
H8	2.1644	1.0845	3.3077	1.9762	1.9762	2.4928	2.4928

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	110.600	C1	C2	F5	110.600
C1	C2	H8	111.341	C2	C1	F3	110.292
C2	C1	H6	109.354	C2	C1	H7	109.354
F3	C1	H6	108.815	F3	C1	H7	108.815
F4	C2	F5	107.496	F4	C2	H8	108.339
F5	C2	H8	108.339	H6	C1	H7	110.200

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.027
2	C	0.476
3	F	-0.341
4	F	-0.309
5	F	-0.309
6	H	0.160
7	H	0.160
8	H	0.135

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

	x	y	z	Total
	3.610	0.127	0.000	3.612
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.953	-0.376	0.000
y	-0.376	-29.064	0.000
z	0.000	0.000	-28.740

Traceless
	x	y	z
x	3.949	-0.376	0.000
y	-0.376	-2.218	0.000
z	0.000	0.000	-1.731

Polar
3z²-r²	-3.462
x²-y²	4.111
xy	-0.376
xz	0.000
yz	0.000

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

	x	y	z
x	3.432	0.006	0.000
y	0.006	3.356	0.000
z	0.000	0.000	3.413

<r²> (average value of r²) Å²

<r²>	84.732
(<r²>)^1/2	9.205

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)