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 TPSSh/6-311G*

	hartrees
Energy at 0K	-377.631340
Energy at 298.15K
HF Energy	-377.631340
Nuclear repulsion energy	189.916839

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 TPSSh/6-311G*

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	3135	3019	45.13	30.51	0.59	0.74
2	A	3109	2995	23.84	115.88	0.37	0.54
3	A	3069	2956	23.20	106.57	0.08	0.16
4	A	1520	1464	3.05	7.54	0.75	0.85
5	A	1465	1411	12.04	3.47	0.53	0.69
6	A	1419	1367	22.48	5.50	0.74	0.85
7	A	1352	1302	21.34	3.00	0.75	0.86
8	A	1273	1226	9.00	8.49	0.74	0.85
9	A	1147	1105	85.14	3.83	0.62	0.77
10	A	1140	1098	14.82	2.44	0.59	0.74
11	A	1090	1050	277.49	0.18	0.49	0.66
12	A	1070	1031	14.15	5.97	0.54	0.70
13	A	904	870	44.07	4.84	0.36	0.53
14	A	566	545	3.96	2.13	0.44	0.61
15	A	465	448	18.74	0.90	0.73	0.84
16	A	416	401	5.59	1.79	0.55	0.71
17	A	232	224	8.85	0.07	0.60	0.75
18	A	115	111	8.22	0.03	0.68	0.81

Unscaled Zero Point Vibrational Energy (zpe) 11743.0 cm^-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 11310.8 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 TPSSh/6-311G*

A	B	C
0.30000	0.12025	0.09267

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

Geometric Data calculated at TPSSh/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.773	-0.593	-0.286
C2	0.467	0.021	0.331
F3	-1.889	0.107	0.152
F4	1.540	-0.765	-0.008
F5	0.682	1.268	-0.182
H6	-0.714	-0.523	-1.374
H7	-0.868	-1.635	0.028
H8	0.424	0.105	1.418

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5146	1.3880	2.3360	2.3641	1.0922	1.0925	2.1969
C2	1.5146		2.3636	1.3724	1.3653	2.1440	2.1482	1.0916
F3	1.3880	2.3636		3.5412	2.8400	2.0271	2.0228	2.6368
F4	2.3360	1.3724	3.5412		2.2134	2.6468	2.5604	2.0085
F5	2.3641	1.3653	2.8400	2.2134		2.5644	3.2972	1.9948
H6	1.0922	2.1440	2.0271	2.6468	2.5644		1.7961	3.0805
H7	1.0925	2.1482	2.0228	2.5604	3.2972	1.7961		2.5753
H8	2.1969	1.0916	2.6368	2.0085	1.9948	3.0805	2.5753

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	107.923	C1	C2	F5	110.240
C1	C2	H8	113.916	C2	C1	F3	108.960
C2	C1	H6	109.601	C2	C1	H7	109.914
F3	C1	H6	109.053	F3	C1	H7	108.689
F4	C2	F5	107.890	F4	C2	H8	108.660
F5	C2	H8	108.044	H6	C1	H7	110.593

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.146
2	C	0.283
3	F	-0.265
4	F	-0.244
5	F	-0.233
6	H	0.211
7	H	0.205
8	H	0.190

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

	x	y	z	Total
	-0.234	-1.448	0.378	1.515
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	3.598	-0.030	0.019
y	-0.030	3.594	0.060
z	0.019	0.060	3.456

<r²> (average value of r²) Å²

<r²>	112.014
(<r²>)^1/2	10.584

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at TPSSh/6-311G*

	hartrees
Energy at 0K	-377.628589
Energy at 298.15K
HF Energy	-377.628589
Nuclear repulsion energy	192.736141

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 TPSSh/6-311G*

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'	3078	2965	70.78	117.01	0.09	0.17
2	A'	3054	2942	11.56	77.55	0.27	0.42
3	A'	1517	1461	4.96	6.91	0.75	0.85
4	A'	1443	1390	11.51	2.53	0.45	0.62
5	A'	1419	1367	36.64	4.52	0.62	0.77
6	A'	1169	1126	129.80	3.83	0.42	0.59
7	A'	1088	1048	25.23	3.00	0.74	0.85
8	A'	867	835	35.87	6.47	0.19	0.31
9	A'	752	724	53.16	3.05	0.58	0.73
10	A'	505	486	11.81	1.81	0.75	0.86
11	A'	223	215	1.98	0.15	0.47	0.63
12	A"	3113	2998	31.36	58.53	0.75	0.86
13	A"	1408	1356	27.43	1.99	0.75	0.86
14	A"	1286	1239	12.18	14.80	0.75	0.86
15	A"	1130	1089	99.44	0.98	0.75	0.86
16	A"	951	916	92.57	3.42	0.75	0.86
17	A"	360	347	0.11	0.31	0.75	0.86
18	A"	107	103	2.03	0.04	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11734.7 cm^-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 11302.9 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 TPSSh/6-311G*

A	B	C
0.24481	0.13880	0.11356

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

Geometric Data calculated at TPSSh/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.744	-0.833	0.000
C2	0.361	0.631	0.000
F3	-0.390	-1.625	0.000
F4	-0.390	0.926	1.104
F5	-0.390	0.926	-1.104
H6	1.328	-1.058	-0.897
H7	1.328	-1.058	0.897
H8	1.238	1.286	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5140	1.3827	2.3664	2.3664	1.0937	1.0937	2.1762
C2	1.5140		2.3779	1.3670	1.3670	2.1436	2.1436	1.0947
F3	1.3827	2.3779		2.7799	2.7799	2.0189	2.0189	3.3352
F4	2.3664	1.3670	2.7799		2.2080	3.3003	2.6327	1.9993
F5	2.3664	1.3670	2.7799	2.2080		2.6327	3.3003	1.9993
H6	1.0937	2.1436	2.0189	3.3003	2.6327		1.7937	2.5116
H7	1.0937	2.1436	2.0189	2.6327	3.3003	1.7937		2.5116
H8	2.1762	1.0947	3.3352	1.9993	1.9993	2.5116	2.5116

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	110.341	C1	C2	F5	110.341
C1	C2	H8	112.065	C2	C1	F3	110.271
C2	C1	H6	109.519	C2	C1	H7	109.519
F3	C1	H6	108.667	F3	C1	H7	108.667
F4	C2	F5	107.725	F4	C2	H8	108.114
F5	C2	H8	108.114	H6	C1	H7	110.183

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.136
2	C	0.288
3	F	-0.256
4	F	-0.236
5	F	-0.236
6	H	0.201
7	H	0.201
8	H	0.175

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

	x	y	z	Total
	3.146	0.104	0.000	3.148
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	3.557	0.001	0.000
y	0.001	3.563	0.000
z	0.000	0.000	3.552

<r²> (average value of r²) Å²

<r²>	103.547
(<r²>)^1/2	10.176

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

using model chemistry: TPSSh/6-311G*

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: TPSSh/6-311G*

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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