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/TZVP

	hartrees
Energy at 0K	-377.683799
Energy at 298.15K
HF Energy	-377.683799
Nuclear repulsion energy	189.632326

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/TZVP

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	3126	3013	24.18	34.76	0.70	0.83
2	A	3091	2979	22.57	102.60	0.31	0.48
3	A	3062	2951	16.67	121.49	0.07	0.13
4	A	1504	1449	3.71	6.03	0.74	0.85
5	A	1452	1399	10.32	2.67	0.64	0.78
6	A	1404	1353	19.45	4.74	0.75	0.85
7	A	1346	1298	16.38	2.78	0.74	0.85
8	A	1267	1221	9.66	7.49	0.73	0.85
9	A	1140	1099	82.67	3.78	0.48	0.65
10	A	1127	1086	16.20	2.67	0.66	0.79
11	A	1079	1040	287.27	0.07	0.61	0.76
12	A	1063	1025	17.82	6.43	0.49	0.66
13	A	897	865	44.25	4.89	0.36	0.53
14	A	567	547	3.77	2.34	0.37	0.54
15	A	465	448	19.77	0.84	0.73	0.85
16	A	416	401	5.53	1.91	0.53	0.69
17	A	237	228	9.15	0.09	0.60	0.75
18	A	111	107	9.20	0.04	0.52	0.68

Unscaled Zero Point Vibrational Energy (zpe) 11677.2 cm^-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 11253.4 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/TZVP

A	B	C
0.29928	0.11950	0.09223

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

Geometric Data calculated at TPSSh/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.780	-0.583	-0.294
C2	0.466	0.021	0.328
F3	-1.896	0.111	0.157
F4	1.534	-0.776	-0.004
F5	0.701	1.266	-0.182
H6	-0.727	-0.505	-1.381
H7	-0.870	-1.627	0.014
H8	0.417	0.104	1.416

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5174	1.3893	2.3397	2.3718	1.0918	1.0922	2.1969
C2	1.5174		2.3695	1.3730	1.3661	2.1495	2.1447	1.0919
F3	1.3893	2.3695		3.5460	2.8624	2.0276	2.0231	2.6333
F4	2.3397	1.3730	3.5460		2.2123	2.6614	2.5506	2.0088
F5	2.3718	1.3661	2.8624	2.2123		2.5718	3.2984	1.9956
H6	1.0918	2.1495	2.0276	2.6614	2.5718		1.7964	3.0826
H7	1.0922	2.1447	2.0231	2.5506	3.2984	1.7964		2.5729
H8	2.1969	1.0919	2.6333	2.0088	1.9956	3.0826	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	107.987	C1	C2	F5	110.572
C1	C2	H8	113.690	C2	C1	F3	109.135
C2	C1	H6	109.862	C2	C1	H7	109.465
F3	C1	H6	109.026	F3	C1	H7	108.644
F4	C2	F5	107.746	F4	C2	H8	108.631
F5	C2	H8	108.043	H6	C1	H7	110.677

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.037
2	C	0.239
3	F	-0.226
4	F	-0.197
5	F	-0.185
6	H	0.120
7	H	0.113
8	H	0.099

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

	x	y	z	Total
	-0.309	-1.528	0.363	1.601
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	4.017	-0.069	-0.025
y	-0.069	3.955	0.037
z	-0.025	0.037	3.734

<r²> (average value of r²) Å²

<r²>	112.746
(<r²>)^1/2	10.618

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at TPSSh/TZVP

	hartrees
Energy at 0K	-377.681502
Energy at 298.15K
HF Energy	-377.681502
Nuclear repulsion energy	192.279320

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/TZVP

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'	3060	2949	58.81	145.84	0.04	0.08
2	A'	3045	2934	2.56	63.99	0.44	0.61
3	A'	1499	1444	5.50	5.56	0.73	0.85
4	A'	1432	1380	9.47	2.40	0.56	0.72
5	A'	1408	1357	32.46	4.38	0.64	0.78
6	A'	1166	1124	127.75	4.07	0.27	0.42
7	A'	1086	1047	30.18	3.40	0.75	0.86
8	A'	856	825	36.22	6.41	0.17	0.28
9	A'	751	724	52.22	3.17	0.53	0.70
10	A'	507	488	12.19	1.72	0.75	0.86
11	A'	229	220	2.10	0.24	0.51	0.67
12	A"	3104	2992	19.11	54.93	0.75	0.86
13	A"	1390	1340	22.67	1.86	0.75	0.86
14	A"	1282	1236	11.82	13.19	0.75	0.86
15	A"	1120	1079	112.12	0.99	0.75	0.86
16	A"	941	907	92.74	3.59	0.75	0.86
17	A"	360	347	0.19	0.32	0.75	0.86
18	A"	110	106	2.32	0.08	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11673.2 cm^-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 11249.4 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/TZVP

A	B	C
0.24563	0.13692	0.11217

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

Geometric Data calculated at TPSSh/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.738	-0.839	0.000
C2	0.358	0.629	0.000
F3	-0.388	-1.642	0.000
F4	-0.388	0.938	1.104
F5	-0.388	0.938	-1.104
H6	1.325	-1.056	-0.897
H7	1.325	-1.056	0.897
H8	1.247	1.269	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5161	1.3829	2.3750	2.3750	1.0934	1.0934	2.1684
C2	1.5161		2.3903	1.3673	1.3673	2.1395	2.1395	1.0952
F3	1.3829	2.3903		2.8057	2.8057	2.0202	2.0202	3.3385
F4	2.3750	1.3673	2.8057		2.2071	3.3028	2.6364	1.9999
F5	2.3750	1.3673	2.8057	2.2071		2.6364	3.3028	1.9999
H6	1.0934	2.1395	2.0202	3.3028	2.6364		1.7931	2.4930
H7	1.0934	2.1395	2.0202	2.6364	3.3028	1.7931		2.4930
H8	2.1684	1.0952	3.3385	1.9999	1.9999	2.4930	2.4930

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	110.805	C1	C2	F5	110.805
C1	C2	H8	111.252	C2	C1	F3	110.996
C2	C1	H6	109.071	C2	C1	H7	109.071
F3	C1	H6	108.769	F3	C1	H7	108.769
F4	C2	F5	107.631	F4	C2	H8	108.105
F5	C2	H8	108.105	H6	C1	H7	110.157

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.032
2	C	0.256
3	F	-0.216
4	F	-0.187
5	F	-0.187
6	H	0.112
7	H	0.112
8	H	0.080

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

	x	y	z	Total
	3.331	0.065	0.000	3.332
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	3.939	0.002	0.000
y	0.002	3.914	0.000
z	0.000	0.000	3.911

<r²> (average value of r²) Å²

<r²>	104.569
(<r²>)^1/2	10.226

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

using model chemistry: TPSSh/TZVP

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/TZVP

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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