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 PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-377.134345
Energy at 298.15K
HF Energy	-377.134345
Nuclear repulsion energy	189.271316

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 PBEPBEultrafine/6-31G*

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	3045	2995	40.54	42.48	0.71	0.83
2	A	3002	2953	40.75	95.05	0.36	0.52
3	A	2987	2938	21.31	110.46	0.09	0.16
4	A	1481	1457	2.60	10.48	0.71	0.83
5	A	1423	1400	11.42	4.60	0.73	0.84
6	A	1387	1364	28.20	6.05	0.74	0.85
7	A	1315	1294	24.54	4.01	0.75	0.86
8	A	1235	1214	7.49	10.39	0.74	0.85
9	A	1134	1116	85.44	4.59	0.59	0.74
10	A	1115	1097	11.22	2.41	0.59	0.74
11	A	1099	1080	218.59	0.23	0.56	0.72
12	A	1077	1059	6.83	7.01	0.51	0.68
13	A	892	878	27.79	5.44	0.37	0.54
14	A	555	546	3.02	1.95	0.43	0.61
15	A	464	456	14.60	0.91	0.73	0.84
16	A	410	403	4.59	1.64	0.55	0.71
17	A	227	224	6.45	0.05	0.57	0.73
18	A	121	119	5.52	0.01	0.71	0.83

Unscaled Zero Point Vibrational Energy (zpe) 11484.8 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 11295.3 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 PBEPBEultrafine/6-31G*

A	B	C
0.29718	0.12005	0.09220

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.771	-0.607	-0.271
C2	0.475	0.024	0.333
F3	-1.890	0.101	0.142
F4	1.555	-0.755	-0.015
F5	0.657	1.280	-0.182
H6	-0.688	-0.574	-1.373
H7	-0.850	-1.659	0.060
H8	0.426	0.103	1.435

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5212	1.3879	2.3440	2.3677	1.1053	1.1051	2.2020
C2	1.5212		2.3736	1.3764	1.3700	2.1494	2.1587	1.1060
F3	1.3879	2.3736		3.5530	2.8249	2.0482	2.0456	2.6526
F4	2.3440	1.3764	3.5530		2.2306	2.6283	2.5701	2.0281
F5	2.3677	1.3700	2.8249	2.2306		2.5809	3.3112	2.0139
H6	1.1053	2.1494	2.0482	2.6283	2.5809		1.8049	3.0961
H7	1.1051	2.1587	2.0456	2.5701	3.3112	1.8049		2.5734
H8	2.2020	1.1060	2.6526	2.0281	2.0139	3.0961	2.5734

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	107.881	C1	C2	F5	109.851
C1	C2	H8	112.937	C2	C1	F3	109.273
C2	C1	H6	108.811	C2	C1	H7	109.541
F3	C1	H6	109.961	F3	C1	H7	109.756
F4	C2	F5	108.627	F4	C2	H8	109.083
F5	C2	H8	108.378	H6	C1	H7	109.480

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.060
2	C	0.352
3	F	-0.266
4	F	-0.252
5	F	-0.243
6	H	0.168
7	H	0.159
8	H	0.143

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

	x	y	z	Total
	-0.143	-1.226	0.317	1.274
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.845	1.226	1.051
y	1.226	-27.012	0.424
z	1.051	0.424	-24.660

Traceless
	x	y	z
x	-5.010	1.226	1.051
y	1.226	0.741	0.424
z	1.051	0.424	4.269

Polar
3z²-r²	8.538
x²-y²	-3.833
xy	1.226
xz	1.051
yz	0.424

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

	x	y	z
x	3.672	-0.007	0.023
y	-0.007	3.687	0.043
z	0.023	0.043	3.589

<r²> (average value of r²) Å²

<r²>	112.068
(<r²>)^1/2	10.586

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-377.132091
Energy at 298.15K
HF Energy	-377.132091
Nuclear repulsion energy	192.021129

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 PBEPBEultrafine/6-31G*

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'	2980	2931	63.13	128.78	0.02	0.04
2	A'	2962	2913	26.49	58.10	0.71	0.83
3	A'	1478	1454	4.17	9.65	0.71	0.83
4	A'	1407	1383	13.67	3.62	0.70	0.82
5	A'	1385	1362	38.62	6.03	0.69	0.81
6	A'	1154	1135	109.80	5.18	0.34	0.51
7	A'	1087	1069	17.54	3.03	0.73	0.84
8	A'	859	845	27.43	6.95	0.22	0.37
9	A'	745	733	40.10	3.12	0.53	0.69
10	A'	492	483	9.32	1.72	0.75	0.86
11	A'	219	215	1.39	0.11	0.40	0.57
12	A"	3025	2976	32.75	60.70	0.75	0.86
13	A"	1379	1356	35.76	2.12	0.75	0.86
14	A"	1249	1228	10.42	18.46	0.75	0.86
15	A"	1122	1103	89.18	0.90	0.75	0.86
16	A"	944	928	60.22	4.34	0.75	0.86
17	A"	359	353	0.16	0.19	0.75	0.86
18	A"	105	103	1.50	0.02	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11474.5 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 11285.1 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 PBEPBEultrafine/6-31G*

A	B	C
0.24175	0.13850	0.11299

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.744	-0.835	0.000
C2	0.358	0.636	0.000
F3	-0.391	-1.626	0.000
F4	-0.391	0.925	1.112
F5	-0.391	0.925	-1.112
H6	1.348	-1.051	-0.901
H7	1.348	-1.051	0.901
H8	1.256	1.287	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5207	1.3838	2.3712	2.3712	1.1064	1.1064	2.1829
C2	1.5207		2.3831	1.3716	1.3716	2.1536	2.1536	1.1090
F3	1.3838	2.3831		2.7831	2.7831	2.0419	2.0419	3.3467
F4	2.3712	1.3716	2.7831		2.2236	3.3141	2.6410	2.0200
F5	2.3712	1.3716	2.7831	2.2236		2.6410	3.3141	2.0200
H6	1.1064	2.1536	2.0419	3.3141	2.6410		1.8027	2.5074
H7	1.1064	2.1536	2.0419	2.6410	3.3141	1.8027		2.5074
H8	2.1829	1.1090	3.3467	2.0200	2.0200	2.5074	2.5074

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	110.034	C1	C2	F5	110.034
C1	C2	H8	111.254	C2	C1	F3	110.180
C2	C1	H6	109.110	C2	C1	H7	109.110
F3	C1	H6	109.659	F3	C1	H7	109.659
F4	C2	F5	108.302	F4	C2	H8	108.573
F5	C2	H8	108.573	H6	C1	H7	109.101

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.047
2	C	0.362
3	F	-0.260
4	F	-0.247
5	F	-0.247
6	H	0.157
7	H	0.157
8	H	0.126

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

	x	y	z	Total
	2.595	0.073	0.000	2.596
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.840	-0.279	0.000
y	-0.279	-28.070	0.000
z	0.000	0.000	-27.688

Traceless
	x	y	z
x	3.039	-0.279	0.000
y	-0.279	-1.807	0.000
z	0.000	0.000	-1.233

Polar
3z²-r²	-2.465
x²-y²	3.231
xy	-0.279
xz	0.000
yz	0.000

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

	x	y	z
x	3.672	0.013	0.000
y	0.013	3.686	0.000
z	0.000	0.000	3.661

<r²> (average value of r²) Å²

<r²>	103.775
(<r²>)^1/2	10.187

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

using model chemistry: PBEPBEultrafine/6-31G*

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: PBEPBEultrafine/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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