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	-377.635734
Energy at 298.15K
HF Energy	-377.635734
Nuclear repulsion energy	189.828640

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	3127	3127	33.75	34.33	0.66	0.80
2	A	3097	3097	24.69	112.48	0.33	0.50
3	A	3061	3061	19.54	112.29	0.08	0.15
4	A	1503	1503	3.21	7.32	0.74	0.85
5	A	1452	1452	12.89	3.16	0.50	0.66
6	A	1404	1404	20.22	5.02	0.74	0.85
7	A	1340	1340	19.42	2.72	0.75	0.86
8	A	1261	1261	9.95	7.91	0.73	0.85
9	A	1143	1143	92.05	4.48	0.69	0.82
10	A	1133	1133	6.48	1.77	0.42	0.59
11	A	1088	1088	273.30	0.15	0.46	0.63
12	A	1068	1068	13.70	6.00	0.54	0.70
13	A	901	901	43.57	4.69	0.36	0.53
14	A	565	565	3.96	2.13	0.43	0.61
15	A	462	462	18.78	0.88	0.73	0.84
16	A	415	415	5.74	1.77	0.55	0.71
17	A	231	231	8.84	0.08	0.60	0.75
18	A	112	112	8.28	0.03	0.67	0.80

Unscaled Zero Point Vibrational Energy (zpe) 11680.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11680.8 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
0.29970	0.12008	0.09260

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	-0.774	-0.590	-0.290
C2	0.465	0.021	0.331
F3	-1.890	0.107	0.154
F4	1.538	-0.767	-0.006
F5	0.686	1.267	-0.182
H6	-0.712	-0.513	-1.378
H7	-0.863	-1.634	0.019
H8	0.417	0.104	1.419

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5149	1.3892	2.3365	2.3652	1.0924	1.0927	2.1956
C2	1.5149		2.3641	1.3732	1.3662	2.1427	2.1452	1.0920
F3	1.3892	2.3641		3.5422	2.8458	2.0302	2.0260	2.6315
F4	2.3365	1.3732	3.5422		2.2132	2.6478	2.5536	2.0111
F5	2.3652	1.3662	2.8458	2.2132		2.5603	3.2957	1.9973
H6	1.0924	2.1427	2.0302	2.6478	2.5603		1.7977	3.0785
H7	1.0927	2.1452	2.0260	2.5536	3.2957	1.7977		2.5729
H8	2.1956	1.0920	2.6315	2.0111	1.9973	3.0785	2.5729

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	107.899	C1	C2	F5	110.252
C1	C2	H8	113.771	C2	C1	F3	108.909
C2	C1	H6	109.471	C2	C1	H7	109.648
F3	C1	H6	109.210	F3	C1	H7	108.851
F4	C2	F5	107.787	F4	C2	H8	108.798
F5	C2	H8	108.169	H6	C1	H7	110.721

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.059
2	C	0.349
3	F	-0.271
4	F	-0.246
5	F	-0.235
6	H	0.121
7	H	0.115
8	H	0.108

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

	x	y	z	Total
	-0.252	-1.439	0.370	1.507
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	3.661	-0.028	0.023
y	-0.028	3.635	0.061
z	0.023	0.061	3.492

<r²> (average value of r²) Å²

<r²>	112.086
(<r²>)^1/2	10.587

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at TPSSh/6-311G**

	hartrees
Energy at 0K	-377.632964
Energy at 298.15K
HF Energy	-377.632964
Nuclear repulsion energy	192.658783

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'	3065	3065	64.43	126.15	0.07	0.14
2	A'	3045	3045	7.77	74.80	0.30	0.46
3	A'	1498	1498	5.59	6.50	0.75	0.85
4	A'	1432	1432	12.07	2.48	0.39	0.56
5	A'	1408	1408	33.15	4.01	0.62	0.77
6	A'	1168	1168	129.39	3.79	0.43	0.60
7	A'	1087	1087	24.89	2.96	0.74	0.85
8	A'	866	866	35.75	6.40	0.17	0.29
9	A'	749	749	52.88	3.02	0.57	0.73
10	A'	504	504	11.95	1.77	0.75	0.86
11	A'	223	223	1.96	0.16	0.48	0.65
12	A"	3105	3105	25.58	58.00	0.75	0.86
13	A"	1390	1390	25.72	1.95	0.75	0.86
14	A"	1278	1278	13.41	13.82	0.75	0.86
15	A"	1124	1124	101.82	1.00	0.75	0.86
16	A"	945	945	86.86	3.24	0.75	0.86
17	A"	357	357	0.13	0.31	0.75	0.86
18	A"	106	106	1.99	0.05	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11673.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11673.4 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
0.24465	0.13866	0.11350

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	-0.834	0.000
C2	0.361	0.631	0.000
F3	-0.390	-1.626	0.000
F4	-0.390	0.927	1.104
F5	-0.390	0.927	-1.104
H6	1.329	-1.055	-0.898
H7	1.329	-1.055	0.898
H8	1.241	1.283	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5144	1.3836	2.3678	2.3678	1.0939	1.0939	2.1749
C2	1.5144		2.3787	1.3677	1.3677	2.1416	2.1416	1.0951
F3	1.3836	2.3787		2.7810	2.7810	2.0218	2.0218	3.3353
F4	2.3678	1.3677	2.7810		2.2078	3.3001	2.6319	2.0015
F5	2.3678	1.3677	2.7810	2.2078		2.6319	3.3001	2.0015
H6	1.0939	2.1416	2.0218	3.3001	2.6319		1.7952	2.5066
H7	1.0939	2.1416	2.0218	2.6319	3.3001	1.7952		2.5066
H8	2.1749	1.0951	3.3353	2.0015	2.0015	2.5066	2.5066

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	110.373	C1	C2	F5	110.373
C1	C2	H8	111.909	C2	C1	F3	110.253
C2	C1	H6	109.323	C2	C1	H7	109.323
F3	C1	H6	108.825	F3	C1	H7	108.825
F4	C2	F5	107.629	F4	C2	H8	108.211
F5	C2	H8	108.211	H6	C1	H7	110.283

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.070
2	C	0.353
3	F	-0.261
4	F	-0.238
5	F	-0.238
6	H	0.111
7	H	0.111
8	H	0.092

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

	x	y	z	Total
	3.144	0.089	0.000	3.146
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	3.596	-0.002	0.000
y	-0.002	3.627	0.000
z	0.000	0.000	3.590

<r²> (average value of r²) Å²

<r²>	103.585
(<r²>)^1/2	10.178

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)