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 B3PW91/STO-3G

	hartrees
Energy at 0K	-372.119569
Energy at 298.15K
HF Energy	-372.119569
Nuclear repulsion energy	183.296668

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 B3PW91/STO-3G

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	3347	2963	8.58	29.93	0.75	0.86
2	A	3243	2870	9.62	37.74	0.14	0.25
3	A	3166	2802	26.68	42.35	0.35	0.52
4	A	1643	1454	0.45	11.51	0.75	0.85
5	A	1501	1328	2.84	4.24	0.67	0.80
6	A	1471	1302	37.79	7.00	0.74	0.85
7	A	1388	1228	33.51	4.27	0.74	0.85
8	A	1307	1157	8.35	7.68	0.75	0.85
9	A	1224	1084	35.05	3.86	0.75	0.86
10	A	1217	1077	21.89	2.36	0.66	0.79
11	A	1175	1039	19.11	4.90	0.57	0.73
12	A	1083	958	10.87	5.14	0.47	0.64
13	A	910	806	1.69	6.86	0.33	0.49
14	A	555	491	2.70	1.83	0.43	0.60
15	A	434	384	6.07	0.68	0.75	0.86
16	A	391	346	1.88	2.23	0.57	0.72
17	A	227	201	1.85	0.14	0.61	0.76
18	A	55	49	2.20	0.06	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 12168.4 cm^-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 10769.0 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 B3PW91/STO-3G

A	B	C
0.28187	0.10892	0.08488

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

Geometric Data calculated at B3PW91/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.860	-0.540	-0.333
C2	0.503	0.020	0.319
F3	-1.981	0.119	0.189
F4	1.563	-0.846	0.015
F5	0.804	1.292	-0.181
H6	-0.796	-0.408	-1.440
H7	-0.905	-1.636	-0.120
H8	0.366	0.078	1.442

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.6106	1.4010	2.4669	2.4787	1.1168	1.1175	2.2434
C2	1.6106		2.4888	1.4019	1.3994	2.2278	2.2167	1.1329
F3	1.4010	2.4888		3.6769	3.0436	2.0818	2.0815	2.6601
F4	2.4669	1.4019	3.6769		2.2768	2.8063	2.5949	2.0794
F5	2.4787	1.3994	3.0436	2.2768		2.6519	3.3900	2.0729
H6	1.1168	2.2278	2.0818	2.8063	2.6519		1.8062	3.1449
H7	1.1175	2.2167	2.0815	2.5949	3.3900	1.8062		2.6441
H8	2.2434	1.1329	2.6601	2.0794	2.0729	3.1449	2.6441

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	109.750	C1	C2	F5	110.674
C1	C2	H8	108.459	C2	C1	F3	111.276
C2	C1	H6	108.172	C2	C1	H7	107.312
F3	C1	H6	111.049	F3	C1	H7	110.986
F4	C2	F5	108.731	F4	C2	H8	109.783
F5	C2	H8	109.435	H6	C1	H7	107.886

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.059
2	C	0.124
3	F	-0.095
4	F	-0.100
5	F	-0.099
6	H	0.081
7	H	0.080
8	H	0.070

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

	x	y	z	Total
	-0.177	-0.692	0.107	0.722
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.900	0.783	0.725
y	0.783	-24.582	0.265
z	0.725	0.265	-22.780

Traceless
	x	y	z
x	-3.219	0.783	0.725
y	0.783	0.258	0.265
z	0.725	0.265	2.961

Polar
3z²-r²	5.923
x²-y²	-2.318
xy	0.783
xz	0.725
yz	0.265

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

	x	y	z
x	2.247	-0.119	-0.089
y	-0.119	2.095	0.019
z	-0.089	0.019	1.788

<r²> (average value of r²) Å²

<r²>	118.347
(<r²>)^1/2	10.879

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at B3PW91/STO-3G

	hartrees
Energy at 0K	-372.118926
Energy at 298.15K
HF Energy	-372.118926
Nuclear repulsion energy	185.794379

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 B3PW91/STO-3G

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'	3238	2866	11.02	41.63	0.12	0.22
2	A'	3149	2787	29.08	42.03	0.38	0.55
3	A'	1642	1453	1.48	11.27	0.75	0.86
4	A'	1494	1323	19.93	5.03	0.75	0.86
5	A'	1409	1247	19.98	4.33	0.75	0.86
6	A'	1225	1084	25.74	3.70	0.67	0.80
7	A'	1179	1044	13.19	2.99	0.67	0.80
8	A'	861	762	4.84	9.14	0.22	0.36
9	A'	728	645	13.07	2.98	0.58	0.73
10	A'	475	420	6.13	1.90	0.74	0.85
11	A'	206	182	0.46	0.37	0.57	0.73
12	A"	3340	2956	8.47	33.28	0.75	0.86
13	A"	1474	1305	47.62	1.30	0.75	0.86
14	A"	1318	1167	5.10	16.33	0.75	0.86
15	A"	1222	1082	23.86	1.01	0.75	0.86
16	A"	988	875	6.46	4.00	0.75	0.86
17	A"	328	290	0.03	0.39	0.75	0.86
18	A"	67	59	0.69	0.12	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12171.2 cm^-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 10771.5 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 B3PW91/STO-3G

A	B	C
0.23362	0.12502	0.10259

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

Geometric Data calculated at B3PW91/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.738	-0.899	0.000
C2	0.355	0.663	0.000
F3	-0.393	-1.724	0.000
F4	-0.393	0.992	1.138
F5	-0.393	0.992	-1.138
H6	1.370	-1.087	-0.902
H7	1.370	-1.087	0.902
H8	1.324	1.253	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.6087	1.4004	2.4797	2.4797	1.1175	1.1175	2.2297
C2	1.6087		2.5018	1.4007	1.4007	2.2153	2.2153	1.1340
F3	1.4004	2.5018		2.9442	2.9442	2.0810	2.0810	3.4363
F4	2.4797	1.4007	2.9442		2.2753	3.4045	2.7357	2.0763
F5	2.4797	1.4007	2.9442	2.2753		2.7357	3.4045	2.0763
H6	1.1175	2.2153	2.0810	3.4045	2.7357		1.8048	2.5076
H7	1.1175	2.2153	2.0810	2.7357	3.4045	1.8048		2.5076
H8	2.2297	1.1340	3.4363	2.0763	2.0763	2.5076	2.5076

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	110.785	C1	C2	F5	110.785
C1	C2	H8	107.514	C2	C1	F3	112.307
C2	C1	H6	107.328	C2	C1	H7	107.328
F3	C1	H6	110.978	F3	C1	H7	110.978
F4	C2	F5	108.629	F4	C2	H8	109.556
F5	C2	H8	109.556	H6	C1	H7	107.704

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.057
2	C	0.125
3	F	-0.094
4	F	-0.099
5	F	-0.099
6	H	0.079
7	H	0.079
8	H	0.066

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

	x	y	z	Total
	1.628	0.031	0.000	1.628
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.896	-0.146	0.000
y	-0.146	-25.204	0.000
z	0.000	0.000	-24.883

Traceless
	x	y	z
x	2.148	-0.146	0.000
y	-0.146	-1.314	0.000
z	0.000	0.000	-0.833

Polar
3z²-r²	-1.666
x²-y²	2.308
xy	-0.146
xz	0.000
yz	0.000

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

	x	y	z
x	2.050	0.026	0.000
y	0.026	2.049	0.000
z	0.000	0.000	2.042

<r²> (average value of r²) Å²

<r²>	109.694
(<r²>)^1/2	10.474

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

using model chemistry: B3PW91/STO-3G

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: B3PW91/STO-3G

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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