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 PBE1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-377.212856
Energy at 298.15K
HF Energy	-377.212856
Nuclear repulsion energy	190.347918

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 PBE1PBE/aug-cc-pVDZ

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	3162	3040	14.69	34.48	0.70	0.83
2	A	3120	3000	20.14	94.20	0.25	0.40
3	A	3089	2970	15.62	125.84	0.05	0.10
4	A	1464	1408	9.17	3.71	0.74	0.85
5	A	1442	1387	13.00	1.60	0.54	0.70
6	A	1372	1320	15.45	2.29	0.74	0.85
7	A	1317	1266	9.00	1.36	0.75	0.86
8	A	1252	1204	14.50	3.51	0.67	0.80
9	A	1165	1121	79.78	4.08	0.64	0.78
10	A	1129	1086	16.02	1.91	0.30	0.46
11	A	1114	1071	275.96	0.10	0.54	0.70
12	A	1091	1050	16.54	6.94	0.38	0.56
13	A	906	871	33.45	4.22	0.24	0.39
14	A	572	550	3.41	1.87	0.25	0.40
15	A	470	452	18.08	0.54	0.73	0.84
16	A	423	406	5.62	1.26	0.43	0.60
17	A	241	232	7.98	0.06	0.53	0.70
18	A	113	108	8.05	0.04	0.71	0.83

Unscaled Zero Point Vibrational Energy (zpe) 11720.8 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 11270.7 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 PBE1PBE/aug-cc-pVDZ

A	B	C
0.30178	0.12071	0.09316

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

Geometric Data calculated at PBE1PBE/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.775	-0.586	-0.289
C2	0.464	0.019	0.327
F3	-1.884	0.111	0.154
F4	1.532	-0.766	-0.005
F5	0.690	1.261	-0.182
H6	-0.720	-0.515	-1.384
H7	-0.867	-1.635	0.024
H8	0.414	0.104	1.422

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5100	1.3830	2.3310	2.3602	1.0984	1.0984	2.1951
C2	1.5100		2.3558	1.3669	1.3613	2.1481	2.1444	1.0993
F3	1.3830	2.3558		3.5302	2.8395	2.0280	2.0245	2.6245
F4	2.3310	1.3669	3.5302		2.2021	2.6521	2.5515	2.0114
F5	2.3602	1.3613	2.8395	2.2021		2.5666	3.2947	1.9969
H6	1.0984	2.1481	2.0280	2.6521	2.5666		1.8052	3.0892
H7	1.0984	2.1444	2.0245	2.5515	3.2947	1.8052		2.5730
H8	2.1951	1.0993	2.6245	2.0114	1.9969	3.0892	2.5730

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	108.134	C1	C2	F5	110.460
C1	C2	H8	113.614	C2	C1	F3	108.954
C2	C1	H6	109.866	C2	C1	H7	109.585
F3	C1	H6	109.082	F3	C1	H7	108.807
F4	C2	F5	107.638	F4	C2	H8	108.805
F5	C2	H8	108.020	H6	C1	H7	110.516

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.727
2	C	1.181
3	F	-0.436
4	F	-0.453
5	F	-0.444
6	H	-0.158
7	H	-0.142
8	H	-0.276

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

	x	y	z	Total
	-0.308	-1.488	0.367	1.563
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.709	1.700	1.562
y	1.700	-28.155	0.522
z	1.562	0.522	-24.967

Traceless
	x	y	z
x	-6.148	1.700	1.562
y	1.700	0.684	0.522
z	1.562	0.522	5.465

Polar
3z²-r²	10.930
x²-y²	-4.555
xy	1.700
xz	1.562
yz	0.522

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

	x	y	z
x	4.633	-0.054	-0.018
y	-0.054	4.469	0.060
z	-0.018	0.060	4.202

<r²> (average value of r²) Å²

<r²>	111.870
(<r²>)^1/2	10.577

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at PBE1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-377.210954
Energy at 298.15K
HF Energy	-377.210954
Nuclear repulsion energy	193.092249

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 PBE1PBE/aug-cc-pVDZ

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'	3093	2974	49.00	140.71	0.05	0.10
2	A'	3076	2958	3.68	69.99	0.24	0.39
3	A'	1458	1402	10.52	3.28	0.74	0.85
4	A'	1425	1371	23.56	2.39	0.40	0.57
5	A'	1386	1333	13.02	1.22	0.71	0.83
6	A'	1194	1148	118.15	4.22	0.18	0.31
7	A'	1109	1067	30.73	3.64	0.75	0.85
8	A'	881	847	29.81	7.35	0.10	0.19
9	A'	759	730	50.59	2.18	0.46	0.63
10	A'	511	491	11.81	1.04	0.74	0.85
11	A'	230	221	1.48	0.18	0.37	0.54
12	A"	3144	3023	12.05	48.61	0.75	0.86
13	A"	1362	1310	21.78	1.00	0.75	0.86
14	A"	1270	1222	21.59	6.51	0.75	0.86
15	A"	1132	1089	125.77	1.75	0.75	0.86
16	A"	945	909	57.09	2.06	0.75	0.86
17	A"	366	352	0.46	0.23	0.75	0.86
18	A"	113	109	1.95	0.08	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11726.0 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 11275.7 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 PBE1PBE/aug-cc-pVDZ

A	B	C
0.24706	0.13870	0.11374

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

Geometric Data calculated at PBE1PBE/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.738	-0.834	0.000
C2	0.359	0.626	0.000
F3	-0.388	-1.627	0.000
F4	-0.388	0.929	1.098
F5	-0.388	0.929	-1.098
H6	1.328	-1.055	-0.901
H7	1.328	-1.055	0.901
H8	1.251	1.272	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5084	1.3773	2.3629	2.3629	1.0996	1.0996	2.1678
C2	1.5084		2.3739	1.3623	1.3623	2.1392	2.1392	1.1019
F3	1.3773	2.3739		2.7825	2.7825	2.0212	2.0212	3.3308
F4	2.3629	1.3623	2.7825		2.1962	3.2984	2.6310	2.0029
F5	2.3629	1.3623	2.7825	2.1962		2.6310	3.2984	2.0029
H6	1.0996	2.1392	2.0212	3.2984	2.6310		1.8018	2.4963
H7	1.0996	2.1392	2.0212	2.6310	3.2984	1.8018		2.4963
H8	2.1678	1.1019	3.3308	2.0029	2.0029	2.4963	2.4963

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	110.691	C1	C2	F5	110.691
C1	C2	H8	111.348	C2	C1	F3	110.618
C2	C1	H6	109.219	C2	C1	H7	109.219
F3	C1	H6	108.869	F3	C1	H7	108.869
F4	C2	F5	107.422	F4	C2	H8	108.278
F5	C2	H8	108.278	H6	C1	H7	110.037

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.740
2	C	1.210
3	F	-0.439
4	F	-0.453
5	F	-0.453
6	H	-0.170
7	H	-0.170
8	H	-0.264

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

	x	y	z	Total
	3.211	0.048	0.000	3.211
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.481	-0.354	0.000
y	-0.354	-29.063	0.000
z	0.000	0.000	-28.821

Traceless
	x	y	z
x	3.462	-0.354	0.000
y	-0.354	-1.913	0.000
z	0.000	0.000	-1.549

Polar
3z²-r²	-3.098
x²-y²	3.583
xy	-0.354
xz	0.000
yz	0.000

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

	x	y	z
x	4.443	-0.022	0.000
y	-0.022	4.511	0.000
z	0.000	0.000	4.380

<r²> (average value of r²) Å²

<r²>	103.635
(<r²>)^1/2	10.180

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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