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/aug-cc-pVTZ

	hartrees
Energy at 0K	-377.685394
Energy at 298.15K
HF Energy	-377.685394
Nuclear repulsion energy	189.880923

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/aug-cc-pVTZ

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	3118	3009	20.07	32.26	0.68	0.81
2	A	3082	2975	19.12	100.49	0.27	0.43
3	A	3055	2949	17.03	127.96	0.05	0.10
4	A	1499	1447	5.00	3.91	0.73	0.84
5	A	1439	1389	9.37	1.45	0.60	0.75
6	A	1385	1337	15.17	2.35	0.74	0.85
7	A	1333	1286	10.91	1.47	0.75	0.86
8	A	1259	1215	11.71	3.59	0.67	0.80
9	A	1138	1098	85.92	4.03	0.47	0.64
10	A	1124	1085	5.52	1.97	0.36	0.53
11	A	1080	1043	282.56	0.07	0.75	0.86
12	A	1062	1025	17.92	7.40	0.39	0.57
13	A	896	865	39.63	4.83	0.25	0.40
14	A	564	545	3.22	2.08	0.24	0.38
15	A	462	446	17.93	0.57	0.73	0.84
16	A	414	400	5.20	1.45	0.40	0.57
17	A	233	225	8.00	0.07	0.52	0.68
18	A	111	107	8.00	0.04	0.71	0.83

Unscaled Zero Point Vibrational Energy (zpe) 11628.2 cm^-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 11223.5 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 TPSSh/aug-cc-pVTZ

A	B	C
0.30041	0.11988	0.09255

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

Geometric Data calculated at TPSSh/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.778	-0.586	-0.292
C2	0.465	0.019	0.329
F3	-1.891	0.111	0.156
F4	1.535	-0.771	-0.005
F5	0.696	1.264	-0.183
H6	-0.726	-0.509	-1.379
H7	-0.873	-1.629	0.017
H8	0.419	0.106	1.417

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5156	1.3881	2.3374	2.3677	1.0913	1.0916	2.1974
C2	1.5156		2.3647	1.3713	1.3651	2.1486	2.1462	1.0916
F3	1.3881	2.3647		3.5415	2.8528	2.0248	2.0209	2.6320
F4	2.3374	1.3713	3.5415		2.2078	2.6582	2.5563	2.0083
F5	2.3677	1.3651	2.8528	2.2078		2.5684	3.2970	1.9939
H6	1.0913	2.1486	2.0248	2.6582	2.5684		1.7954	3.0828
H7	1.0916	2.1462	2.0209	2.5563	3.2970	1.7954		2.5764
H8	2.1974	1.0916	2.6320	2.0083	1.9939	3.0828	2.5764

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	108.022	C1	C2	F5	110.449
C1	C2	H8	113.884	C2	C1	F3	108.971
C2	C1	H6	109.940	C2	C1	H7	109.742
F3	C1	H6	108.910	F3	C1	H7	108.578
F4	C2	F5	107.573	F4	C2	H8	108.731
F5	C2	H8	107.993	H6	C1	H7	110.662

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.145
2	C	0.593
3	F	-0.407
4	F	-0.380
5	F	-0.371
6	H	0.123
7	H	0.143
8	H	0.154

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

	x	y	z	Total
	-0.303	-1.460	0.359	1.534
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	4.802	-0.046	-0.009
y	-0.046	4.603	0.064
z	-0.009	0.064	4.317

<r²> (average value of r²) Å²

<r²>	112.402
(<r²>)^1/2	10.602

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at TPSSh/aug-cc-pVTZ

	hartrees
Energy at 0K	-377.683378
Energy at 298.15K
HF Energy	-377.683378
Nuclear repulsion energy	192.616096

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/aug-cc-pVTZ

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'	3055	2948	55.30	159.05	0.04	0.07
2	A'	3039	2933	1.94	59.91	0.38	0.55
3	A'	1493	1441	5.85	3.89	0.72	0.84
4	A'	1419	1369	6.07	1.01	0.28	0.44
5	A'	1401	1352	25.99	2.74	0.54	0.70
6	A'	1166	1125	122.86	4.15	0.15	0.26
7	A'	1086	1048	30.88	3.44	0.75	0.86
8	A'	858	828	29.67	8.09	0.11	0.20
9	A'	748	722	50.22	2.58	0.42	0.59
10	A'	504	486	11.18	1.07	0.74	0.85
11	A'	226	218	1.45	0.21	0.33	0.50
12	A"	3097	2990	15.83	51.42	0.75	0.86
13	A"	1372	1324	18.46	1.03	0.75	0.86
14	A"	1274	1229	16.12	6.57	0.75	0.86
15	A"	1115	1076	109.87	1.34	0.75	0.86
16	A"	939	907	83.33	2.50	0.75	0.86
17	A"	357	345	0.40	0.24	0.75	0.86
18	A"	110	106	1.89	0.08	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11628.4 cm^-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 11223.7 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/aug-cc-pVTZ

A	B	C
0.24600	0.13778	0.11299

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

Geometric Data calculated at TPSSh/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.741	-0.837	0.000
C2	0.361	0.629	0.000
F3	-0.389	-1.633	0.000
F4	-0.389	0.933	1.101
F5	-0.389	0.933	-1.101
H6	1.325	-1.060	-0.896
H7	1.325	-1.060	0.896
H8	1.244	1.275	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5149	1.3820	2.3711	2.3711	1.0928	1.0928	2.1713
C2	1.5149		2.3833	1.3662	1.3662	2.1415	2.1415	1.0944
F3	1.3820	2.3833		2.7923	2.7923	2.0172	2.0172	3.3353
F4	2.3711	1.3662	2.7923		2.2022	3.3012	2.6363	1.9991
F5	2.3711	1.3662	2.7923	2.2022		2.6363	3.3012	1.9991
H6	1.0928	2.1415	2.0172	3.3012	2.6363		1.7927	2.5023
H7	1.0928	2.1415	2.0172	2.6363	3.3012	1.7927		2.5023
H8	2.1713	1.0944	3.3353	1.9991	1.9991	2.5023	2.5023

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	110.664	C1	C2	F5	110.664
C1	C2	H8	111.628	C2	C1	F3	110.629
C2	C1	H6	109.352	C2	C1	H7	109.352
F3	C1	H6	108.637	F3	C1	H7	108.637
F4	C2	F5	107.407	F4	C2	H8	108.165
F5	C2	H8	108.165	H6	C1	H7	110.223

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.124
2	C	0.603
3	F	-0.401
4	F	-0.373
5	F	-0.373
6	H	0.134
7	H	0.134
8	H	0.151

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

	x	y	z	Total
	3.172	0.050	0.000	3.172
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	4.564	-0.032	0.000
y	-0.032	4.679	0.000
z	0.000	0.000	4.506

<r²> (average value of r²) Å²

<r²>	104.100
(<r²>)^1/2	10.203

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

using model chemistry: TPSSh/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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