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 mPW1PW91/6-311+G(3df,2p)

	hartrees
Energy at 0K	-377.586425
Energy at 298.15K
HF Energy	-377.586425
Nuclear repulsion energy	191.470775

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 mPW1PW91/6-311+G(3df,2p)

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	3139	3139	17.12	33.48	0.69	0.81
2	A	3095	3095	23.02	81.82	0.29	0.45
3	A	3075	3075	15.04	125.90	0.06	0.11
4	A	1496	1496	5.90	3.78	0.74	0.85
5	A	1458	1458	13.71	1.36	0.48	0.65
6	A	1401	1401	16.10	2.28	0.74	0.85
7	A	1346	1346	10.95	1.39	0.75	0.86
8	A	1275	1275	14.64	3.56	0.68	0.81
9	A	1174	1174	89.96	3.89	0.52	0.68
10	A	1140	1140	11.75	2.02	0.53	0.70
11	A	1130	1130	273.59	0.09	0.45	0.62
12	A	1108	1108	20.75	6.12	0.38	0.55
13	A	916	916	31.11	4.07	0.25	0.40
14	A	585	585	3.50	1.81	0.25	0.41
15	A	478	478	18.23	0.51	0.74	0.85
16	A	430	430	5.16	1.32	0.41	0.58
17	A	243	243	7.93	0.06	0.53	0.69
18	A	116	116	8.15	0.04	0.70	0.83

Unscaled Zero Point Vibrational Energy (zpe) 11801.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11801.8 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 mPW1PW91/6-311+G(3df,2p)

A	B	C
0.30601	0.12172	0.09404

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

Geometric Data calculated at mPW1PW91/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.778	-0.579	-0.286
C2	0.466	0.020	0.324
F3	-1.876	0.113	0.154
F4	1.521	-0.765	-0.005
F5	0.694	1.251	-0.181
H6	-0.721	-0.512	-1.373
H7	-0.868	-1.622	0.021
H8	0.413	0.103	1.412

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5097	1.3710	2.3228	2.3505	1.0907	1.0905	2.1832
C2	1.5097		2.3507	1.3549	1.3498	2.1385	2.1369	1.0920
F3	1.3710	2.3507		3.5120	2.8301	2.0140	2.0112	2.6123
F4	2.3228	1.3549	3.5120		2.1860	2.6381	2.5372	1.9969
F5	2.3505	1.3498	2.8301	2.1860		2.5549	3.2755	1.9830
H6	1.0907	2.1385	2.0140	2.6381	2.5549		1.7882	3.0692
H7	1.0905	2.1369	2.0112	2.5372	3.2755	1.7882		2.5593
H8	2.1832	1.0920	2.6123	1.9969	1.9830	3.0692	2.5593

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	108.241	C1	C2	F5	110.440
C1	C2	H8	113.121	C2	C1	F3	109.282
C2	C1	H6	109.593	C2	C1	H7	109.476
F3	C1	H6	109.275	F3	C1	H7	109.059
F4	C2	F5	107.843	F4	C2	H8	108.920
F5	C2	H8	108.139	H6	C1	H7	110.137

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.186
2	C	0.774
3	F	-0.441
4	F	-0.445
5	F	-0.450
6	H	0.134
7	H	0.126
8	H	0.116

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

	x	y	z	Total
	-0.302	-1.466	0.360	1.540
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.486	1.716	1.573
y	1.716	-28.028	0.520
z	1.573	0.520	-24.839

Traceless
	x	y	z
x	-6.053	1.716	1.573
y	1.716	0.635	0.520
z	1.573	0.520	5.418

Polar
3z²-r²	10.836
x²-y²	-4.458
xy	1.716
xz	1.573
yz	0.520

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

	x	y	z
x	4.524	-0.048	-0.010
y	-0.048	4.359	0.060
z	-0.010	0.060	4.105

<r²> (average value of r²) Å²

<r²>	110.855
(<r²>)^1/2	10.529

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at mPW1PW91/6-311+G(3df,2p)

	hartrees
Energy at 0K	-377.584593
Energy at 298.15K
HF Energy	-377.584593
Nuclear repulsion energy	194.151170

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 mPW1PW91/6-311+G(3df,2p)

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'	3073	3073	54.17	153.18	0.02	0.03
2	A'	3059	3059	1.67	44.05	0.67	0.80
3	A'	1489	1489	7.30	3.59	0.73	0.85
4	A'	1436	1436	19.44	1.93	0.30	0.46
5	A'	1413	1413	17.12	1.54	0.66	0.80
6	A'	1204	1204	126.55	4.04	0.16	0.28
7	A'	1126	1126	30.68	3.35	0.75	0.86
8	A'	881	881	28.33	6.75	0.12	0.21
9	A'	771	771	50.60	2.23	0.44	0.61
10	A'	524	524	12.07	1.02	0.75	0.85
11	A'	235	235	1.51	0.20	0.36	0.53
12	A"	3122	3122	13.61	47.32	0.75	0.86
13	A"	1391	1391	21.37	1.07	0.75	0.86
14	A"	1292	1292	20.19	6.48	0.75	0.86
15	A"	1150	1150	127.49	1.49	0.75	0.86
16	A"	959	959	58.84	2.04	0.75	0.86
17	A"	369	369	0.44	0.22	0.75	0.86
18	A"	117	117	2.01	0.08	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11805.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11805.1 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 mPW1PW91/6-311+G(3df,2p)

A	B	C
0.25095	0.13952	0.11451

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

Geometric Data calculated at mPW1PW91/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.730	-0.835	0.000
C2	0.353	0.626	0.000
F3	-0.385	-1.624	0.000
F4	-0.385	0.928	1.090
F5	-0.385	0.928	-1.090
H6	1.320	-1.051	-0.893
H7	1.320	-1.051	0.893
H8	1.245	1.261	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5084	1.3660	2.3539	2.3539	1.0916	1.0916	2.1578
C2	1.5084		2.3675	1.3509	1.3509	2.1318	2.1318	1.0945
F3	1.3660	2.3675		2.7754	2.7754	2.0077	2.0077	3.3131
F4	2.3539	1.3509	2.7754		2.1807	3.2800	2.6200	1.9885
F5	2.3539	1.3509	2.7754	2.1807		2.6200	3.2800	1.9885
H6	1.0916	2.1318	2.0077	3.2800	2.6200		1.7854	2.4798
H7	1.0916	2.1318	2.0077	2.6200	3.2800	1.7854		2.4798
H8	2.1578	1.0945	3.3131	1.9885	1.9885	2.4798	2.4798

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	110.700	C1	C2	F5	110.700
C1	C2	H8	110.997	C2	C1	F3	110.812
C2	C1	H6	109.099	C2	C1	H7	109.099
F3	C1	H6	109.047	F3	C1	H7	109.047
F4	C2	F5	107.633	F4	C2	H8	108.349
F5	C2	H8	108.349	H6	C1	H7	109.723

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.174
2	C	0.814
3	F	-0.455
4	F	-0.448
5	F	-0.448
6	H	0.126
7	H	0.126
8	H	0.112

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

	x	y	z	Total
	3.169	0.048	0.000	3.170
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.368	-0.373	0.000
y	-0.373	-28.882	0.000
z	0.000	0.000	-28.672

Traceless
	x	y	z
x	3.409	-0.373	0.000
y	-0.373	-1.862	0.000
z	0.000	0.000	-1.547

Polar
3z²-r²	-3.094
x²-y²	3.514
xy	-0.373
xz	0.000
yz	0.000

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

	x	y	z
x	4.318	-0.021	0.000
y	-0.021	4.414	0.000
z	0.000	0.000	4.274

<r²> (average value of r²) Å²

<r²>	102.813
(<r²>)^1/2	10.140

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

using model chemistry: mPW1PW91/6-311+G(3df,2p)

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: mPW1PW91/6-311+G(3df,2p)

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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