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/6-31+G**

	hartrees
Energy at 0K	-377.182759
Energy at 298.15K
HF Energy	-377.182759
Nuclear repulsion energy	190.555519

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/6-31+G**

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	3169	3028	16.07	37.38	0.70	0.82
2	A	3133	2993	20.28	98.86	0.31	0.47
3	A	3098	2960	14.94	114.23	0.07	0.14
4	A	1495	1428	6.38	6.19	0.75	0.86
5	A	1461	1396	14.91	1.99	0.64	0.78
6	A	1398	1336	23.30	3.72	0.74	0.85
7	A	1339	1279	15.27	2.43	0.72	0.84
8	A	1267	1211	14.91	6.12	0.72	0.83
9	A	1173	1121	97.79	5.18	0.58	0.74
10	A	1140	1089	19.88	2.39	0.60	0.75
11	A	1129	1078	271.49	0.22	0.25	0.41
12	A	1107	1057	21.64	6.75	0.40	0.57
13	A	915	874	33.58	4.58	0.33	0.49
14	A	576	551	3.98	1.82	0.34	0.51
15	A	476	454	19.95	0.64	0.73	0.84
16	A	426	407	5.93	1.55	0.49	0.66
17	A	243	232	9.10	0.06	0.52	0.69
18	A	115	110	9.09	0.04	0.56	0.72

Unscaled Zero Point Vibrational Energy (zpe) 11829.3 cm^-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 11300.5 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 PBE1PBE/6-31+G**

A	B	C
0.30220	0.12092	0.09330

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

Geometric Data calculated at PBE1PBE/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.775	-0.585	-0.288
C2	0.465	0.021	0.328
F3	-1.883	0.110	0.154
F4	1.529	-0.768	-0.005
F5	0.691	1.260	-0.182
H6	-0.719	-0.513	-1.379
H7	-0.868	-1.630	0.020
H8	0.417	0.106	1.418

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5115	1.3808	2.3282	2.3584	1.0942	1.0941	2.1933
C2	1.5115		2.3564	1.3651	1.3591	2.1446	2.1440	1.0946
F3	1.3808	2.3564		3.5265	2.8387	2.0234	2.0196	2.6246
F4	2.3282	1.3651	3.5265		2.2010	2.6460	2.5470	2.0064
F5	2.3584	1.3591	2.8387	2.2010		2.5612	3.2897	1.9923
H6	1.0942	2.1446	2.0234	2.6460	2.5612		1.7969	3.0815
H7	1.0941	2.1440	2.0196	2.5470	3.2897	1.7969		2.5726
H8	2.1933	1.0946	2.6246	2.0064	1.9923	3.0815	2.5726

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	107.959	C1	C2	F5	110.367
C1	C2	H8	113.655	C2	C1	F3	109.032
C2	C1	H6	109.742	C2	C1	H7	109.698
F3	C1	H6	109.127	F3	C1	H7	108.821
F4	C2	F5	107.794	F4	C2	H8	108.815
F5	C2	H8	108.089	H6	C1	H7	110.393

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.064
2	C	0.421
3	F	-0.298
4	F	-0.296
5	F	-0.293
6	H	0.188
7	H	0.179
8	H	0.164

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

	x	y	z	Total
	-0.288	-1.569	0.382	1.640
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.043	1.778	1.650
y	1.778	-28.209	0.569
z	1.650	0.569	-24.914

Traceless
	x	y	z
x	-6.481	1.778	1.650
y	1.778	0.769	0.569
z	1.650	0.569	5.712

Polar
3z²-r²	11.424
x²-y²	-4.834
xy	1.778
xz	1.650
yz	0.569

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

	x	y	z
x	4.162	-0.066	-0.035
y	-0.066	4.097	0.047
z	-0.035	0.047	3.871

<r²> (average value of r²) Å²

<r²>	111.777
(<r²>)^1/2	10.572

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at PBE1PBE/6-31+G**

	hartrees
Energy at 0K	-377.180414
Energy at 298.15K
HF Energy	-377.180414
Nuclear repulsion energy	193.295658

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/6-31+G**

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'	3103	2964	49.76	127.86	0.08	0.14
2	A'	3086	2948	4.10	72.74	0.28	0.43
3	A'	1490	1423	7.76	5.77	0.75	0.86
4	A'	1441	1377	25.62	3.03	0.55	0.71
5	A'	1411	1348	21.73	2.30	0.75	0.86
6	A'	1201	1147	124.49	5.22	0.20	0.34
7	A'	1123	1072	30.37	3.93	0.75	0.86
8	A'	884	844	32.81	6.95	0.16	0.27
9	A'	764	730	52.10	2.39	0.54	0.70
10	A'	513	490	12.99	1.37	0.75	0.86
11	A'	231	221	1.78	0.16	0.45	0.63
12	A"	3151	3010	12.67	55.67	0.75	0.86
13	A"	1390	1328	32.48	1.46	0.75	0.86
14	A"	1284	1227	19.73	11.03	0.75	0.86
15	A"	1151	1100	133.14	1.54	0.75	0.86
16	A"	960	917	60.62	3.05	0.75	0.86
17	A"	370	354	0.36	0.22	0.75	0.86
18	A"	113	108	2.28	0.06	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11832.1 cm^-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 11303.2 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/6-31+G**

A	B	C
0.24752	0.13895	0.11385

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

Geometric Data calculated at PBE1PBE/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.737	-0.834	0.000
C2	0.357	0.628	0.000
F3	-0.387	-1.626	0.000
F4	-0.387	0.928	1.098
F5	-0.387	0.928	-1.098
H6	1.325	-1.054	-0.897
H7	1.325	-1.054	0.897
H8	1.245	1.273	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5099	1.3753	2.3609	2.3609	1.0952	1.0952	2.1671
C2	1.5099		2.3738	1.3602	1.3602	2.1378	2.1378	1.0974
F3	1.3753	2.3738		2.7806	2.7806	2.0160	2.0160	3.3271
F4	2.3609	1.3602	2.7806		2.1959	3.2928	2.6273	1.9971
F5	2.3609	1.3602	2.7806	2.1959		2.6273	3.2928	1.9971
H6	1.0952	2.1378	2.0160	3.2928	2.6273		1.7942	2.4952
H7	1.0952	2.1378	2.0160	2.6273	3.2928	1.7942		2.4952
H8	2.1671	1.0974	3.3271	1.9971	1.9971	2.4952	2.4952

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	110.577	C1	C2	F5	110.577
C1	C2	H8	111.454	C2	C1	F3	110.633
C2	C1	H6	109.255	C2	C1	H7	109.255
F3	C1	H6	108.850	F3	C1	H7	108.850
F4	C2	F5	107.642	F4	C2	H8	108.232
F5	C2	H8	108.232	H6	C1	H7	109.988

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.063
2	C	0.434
3	F	-0.292
4	F	-0.290
5	F	-0.290
6	H	0.175
7	H	0.175
8	H	0.152

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

	x	y	z	Total
	3.399	0.084	0.000	3.400
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.392	-0.396	0.000
y	-0.396	-29.216	0.000
z	0.000	0.000	-28.938

Traceless
	x	y	z
x	3.685	-0.396	0.000
y	-0.396	-2.051	0.000
z	0.000	0.000	-1.633

Polar
3z²-r²	-3.267
x²-y²	3.824
xy	-0.396
xz	0.000
yz	0.000

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

	x	y	z
x	4.061	-0.005	0.000
y	-0.005	4.078	0.000
z	0.000	0.000	4.050

<r²> (average value of r²) Å²

<r²>	103.529
(<r²>)^1/2	10.175

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

using model chemistry: PBE1PBE/6-31+G**

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/6-31+G**

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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