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 B3PW91/3-21G*

	hartrees
Energy at 0K	-375.337492
Energy at 298.15K
HF Energy	-375.337492
Nuclear repulsion energy	188.075760

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 B3PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3146	3018	38.42
2	A	3116	2990	29.63
3	A	3090	2964	11.26
4	A	1564	1500	3.34
5	A	1473	1413	10.56
6	A	1456	1397	20.64
7	A	1375	1319	16.25
8	A	1287	1234	6.46
9	A	1169	1121	93.11
10	A	1143	1097	15.45
11	A	1126	1080	112.46
12	A	1091	1047	8.23
13	A	928	891	20.01
14	A	552	530	4.59
15	A	448	430	18.75
16	A	409	393	7.08
17	A	217	208	9.82
18	A	125	120	8.76

Unscaled Zero Point Vibrational Energy (zpe) 11857.5 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 11376.1 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 B3PW91/3-21G*

A	B	C
0.28938	0.11888	0.09111

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

Geometric Data calculated at B3PW91/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.758	-0.588	-0.307
C2	0.464	0.027	0.335
F3	-1.908	0.084	0.160
F4	1.551	-0.780	0.003
F5	0.676	1.298	-0.181
H6	-0.665	-0.490	-1.393
H7	-0.796	-1.647	-0.039
H8	0.361	0.091	1.420

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5107	1.4112	2.3374	2.3730	1.0941	1.0931	2.1671
C2	1.5107		2.3788	1.3937	1.3885	2.1274	2.1279	1.0919
F3	1.4112	2.3788		3.5683	2.8758	2.0699	2.0667	2.5956
F4	2.3374	1.3937	3.5683		2.2621	2.6348	2.5021	2.0449
F5	2.3730	1.3885	2.8758	2.2621		2.5429	3.2958	2.0296
H6	1.0941	2.1274	2.0699	2.6348	2.5429		1.7855	3.0501
H7	1.0931	2.1279	2.0667	2.5021	3.2958	1.7855		2.5474
H8	2.1671	1.0919	2.5956	2.0449	2.0296	3.0501	2.5474

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	107.108	C1	C2	F5	109.795
C1	C2	H8	111.736	C2	C1	F3	108.954
C2	C1	H6	108.455	C2	C1	H7	108.550
F3	C1	H6	110.794	F3	C1	H7	110.591
F4	C2	F5	108.791	F4	C2	H8	110.118
F5	C2	H8	109.234	H6	C1	H7	109.438

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.169
2	C	0.335
3	F	-0.291
4	F	-0.292
5	F	-0.285
6	H	0.243
7	H	0.228
8	H	0.230

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

	x	y	z	Total
	-0.192	-1.422	0.332	1.473
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.146	1.400	1.287
y	1.400	-27.433	0.583
z	1.287	0.583	-24.217

Traceless
	x	y	z
x	-6.321	1.400	1.287
y	1.400	0.749	0.583
z	1.287	0.583	5.572

Polar
3z²-r²	11.144
x²-y²	-4.713
xy	1.400
xz	1.287
yz	0.583

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

	x	y	z
x	3.005	-0.091	-0.047
y	-0.091	3.117	0.029
z	-0.047	0.029	2.961

<r²> (average value of r²) Å²

<r²>	113.379
(<r²>)^1/2	10.648

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at B3PW91/3-21G*

	hartrees
Energy at 0K	-375.334093
Energy at 298.15K
HF Energy	-375.334093
Nuclear repulsion energy	190.678417

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 B3PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3089	2964	61.19
2	A'	3070	2946	13.64
3	A'	1557	1494	3.03
4	A'	1491	1431	6.43
5	A'	1427	1369	26.86
6	A'	1179	1131	80.65
7	A'	1087	1043	9.02
8	A'	875	840	30.64
9	A'	738	708	37.65
10	A'	479	460	14.04
11	A'	218	209	1.93
12	A"	3124	2997	25.30
13	A"	1449	1390	32.25
14	A"	1318	1264	6.45
15	A"	1166	1118	62.82
16	A"	999	958	42.43
17	A"	342	328	0.02
18	A"	119	114	2.32

Unscaled Zero Point Vibrational Energy (zpe) 11862.5 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 11380.9 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 B3PW91/3-21G*

A	B	C
0.23513	0.13769	0.11165

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

Geometric Data calculated at B3PW91/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.753	-0.822	0.000
C2	0.362	0.637	0.000
F3	-0.395	-1.639	0.000
F4	-0.395	0.924	1.130
F5	-0.395	0.924	-1.130
H6	1.356	-1.017	-0.892
H7	1.356	-1.017	0.892
H8	1.259	1.264	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5103	1.4094	2.3756	2.3756	1.0947	1.0947	2.1462
C2	1.5103		2.3988	1.3900	1.3900	2.1265	2.1265	1.0948
F3	1.4094	2.3988		2.8017	2.8017	2.0615	2.0615	3.3415
F4	2.3756	1.3900	2.8017		2.2601	3.3055	2.6254	2.0318
F5	2.3756	1.3900	2.8017	2.2601		2.6254	3.3055	2.0318
H6	1.0947	2.1265	2.0615	3.3055	2.6254		1.7848	2.4516
H7	1.0947	2.1265	2.0615	2.6254	3.3055	1.7848		2.4516
H8	2.1462	1.0948	3.3415	2.0318	2.0318	2.4516	2.4516

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	109.921	C1	C2	F5	109.921
C1	C2	H8	109.924	C2	C1	F3	110.442
C2	C1	H6	108.381	C2	C1	H7	108.381
F3	C1	H6	110.186	F3	C1	H7	110.186
F4	C2	F5	108.780	F4	C2	H8	109.134
F5	C2	H8	109.134	H6	C1	H7	109.216

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.150
2	C	0.345
3	F	-0.283
4	F	-0.285
5	F	-0.285
6	H	0.226
7	H	0.226
8	H	0.207

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

	x	y	z	Total
	3.210	0.155	0.000	3.214
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.569	-0.255	0.000
y	-0.255	-28.584	0.000
z	0.000	0.000	-28.201

Traceless
	x	y	z
x	3.824	-0.255	0.000
y	-0.255	-2.199	0.000
z	0.000	0.000	-1.625

Polar
3z²-r²	-3.250
x²-y²	4.015
xy	-0.255
xz	0.000
yz	0.000

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

	x	y	z
x	3.097	0.069	0.000
y	0.069	2.967	0.000
z	0.000	0.000	3.113

<r²> (average value of r²) Å²

<r²>	104.897
(<r²>)^1/2	10.242

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

using model chemistry: B3PW91/3-21G*

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: B3PW91/3-21G*

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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