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 B2PLYP/6-31G

	hartrees
Energy at 0K	-377.039765
Energy at 298.15K
HF Energy	-376.857269
Nuclear repulsion energy	186.347880

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 B2PLYP/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	3210	3210	24.91	22.61	0.35	0.52
2	A	3192	3192	9.09	102.92	0.43	0.60
3	A	3134	3134	8.81	97.15	0.09	0.17
4	A	1564	1564	4.37	10.51	0.74	0.85
5	A	1473	1473	6.77	3.93	0.74	0.85
6	A	1432	1432	20.18	6.70	0.75	0.86
7	A	1363	1363	14.95	3.69	0.74	0.85
8	A	1264	1264	7.91	10.85	0.73	0.85
9	A	1169	1169	21.04	4.52	0.70	0.83
10	A	1134	1134	51.04	5.05	0.62	0.76
11	A	1066	1066	152.28	2.35	0.42	0.59
12	A	1032	1032	22.44	8.93	0.47	0.64
13	A	917	917	43.15	6.71	0.31	0.47
14	A	541	541	6.72	2.83	0.38	0.55
15	A	464	464	24.77	1.28	0.72	0.84
16	A	404	404	8.87	2.16	0.61	0.75
17	A	236	236	13.07	0.11	0.61	0.76
18	A	121	121	11.97	0.07	0.71	0.83

Unscaled Zero Point Vibrational Energy (zpe) 11858.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11858.2 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 B2PLYP/6-31G

A	B	C
0.28439	0.11693	0.08963

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

Geometric Data calculated at B2PLYP/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.752	-0.603	-0.315
C2	0.453	0.021	0.340
F3	-1.921	0.082	0.165
F4	1.576	-0.778	0.004
F5	0.671	1.312	-0.184
H6	-0.695	-0.487	-1.398
H7	-0.830	-1.655	-0.042
H8	0.391	0.099	1.423

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5070	1.4369	2.3563	2.3890	1.0900	1.0900	2.1957
C2	1.5070		2.3815	1.4181	1.4104	2.1435	2.1452	1.0876
F3	1.4369	2.3815		3.6045	2.8900	2.0662	2.0612	2.6321
F4	2.3563	1.4181	3.6045		2.2853	2.6838	2.5613	2.0465
F5	2.3890	1.4104	2.8900	2.2853		2.5639	3.3281	2.0322
H6	1.0900	2.1435	2.0662	2.6838	2.5639		1.7941	3.0786
H7	1.0900	2.1452	2.0612	2.5613	3.3281	1.7941		2.5919
H8	2.1957	1.0876	2.6321	2.0465	2.0322	3.0786	2.5919

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	107.285	C1	C2	F5	109.906
C1	C2	H8	114.650	C2	C1	F3	107.962
C2	C1	H6	110.220	C2	C1	H7	110.355
F3	C1	H6	108.931	F3	C1	H7	108.532
F4	C2	F5	107.795	F4	C2	H8	108.806
F5	C2	H8	108.194	H6	C1	H7	110.767

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.019
2	C	0.446
3	F	-0.350
4	F	-0.333
5	F	-0.323
6	H	0.188
7	H	0.174
8	H	0.179

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

	x	y	z	Total
	-0.304	-1.777	0.396	1.846
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.036	1.833	1.727
y	1.833	-28.264	0.738
z	1.727	0.738	-24.403

Traceless
	x	y	z
x	-7.703	1.833	1.727
y	1.833	0.956	0.738
z	1.727	0.738	6.747

Polar
3z²-r²	13.493
x²-y²	-5.773
xy	1.833
xz	1.727
yz	0.738

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

	x	y	z
x	3.283	-0.176	-0.100
y	-0.176	3.350	0.009
z	-0.100	0.009	3.014

<r²> (average value of r²) Å²

<r²>	115.598
(<r²>)^1/2	10.752

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at B2PLYP/6-31G

	hartrees
Energy at 0K	-377.035817
Energy at 298.15K
HF Energy	-376.853179
Nuclear repulsion energy	189.229293

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 B2PLYP/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'	3155	3155	36.65	93.31	0.15	0.26
2	A'	3120	3120	7.74	82.90	0.18	0.30
3	A'	1560	1560	4.18	10.83	0.74	0.85
4	A'	1470	1470	6.20	1.27	0.69	0.82
5	A'	1427	1427	25.01	7.69	0.71	0.83
6	A'	1163	1163	68.03	6.96	0.48	0.65
7	A'	1046	1046	6.67	3.68	0.73	0.84
8	A'	882	882	45.94	8.61	0.08	0.15
9	A'	730	730	53.47	4.26	0.58	0.73
10	A'	464	464	16.92	2.56	0.75	0.85
11	A'	228	228	2.49	0.26	0.57	0.73
12	A"	3185	3185	14.71	54.26	0.75	0.86
13	A"	1422	1422	24.83	2.31	0.75	0.86
14	A"	1281	1281	9.99	21.95	0.75	0.86
15	A"	1136	1136	51.24	0.49	0.75	0.86
16	A"	965	965	78.16	5.76	0.75	0.86
17	A"	363	363	0.13	0.39	0.75	0.86
18	A"	113	113	3.10	0.15	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11853.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11853.9 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 B2PLYP/6-31G

A	B	C
0.22965	0.13672	0.11071

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

Geometric Data calculated at B2PLYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.772	-0.818	0.000
C2	0.376	0.634	0.000
F3	-0.401	-1.640	0.000
F4	-0.401	0.925	1.142
F5	-0.401	0.925	-1.142
H6	1.352	-1.047	-0.896
H7	1.352	-1.047	0.896
H8	1.236	1.305	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5059	1.4323	2.3918	2.3918	1.0912	1.0912	2.1737
C2	1.5059		2.4032	1.4117	1.4117	2.1405	2.1405	1.0907
F3	1.4323	2.4032		2.8074	2.8074	2.0559	2.0559	3.3694
F4	2.3918	1.4117	2.8074		2.2843	3.3339	2.6497	2.0321
F5	2.3918	1.4117	2.8074	2.2843		2.6497	3.3339	2.0321
H6	1.0912	2.1405	2.0559	3.3339	2.6497		1.7920	2.5197
H7	1.0912	2.1405	2.0559	2.6497	3.3339	1.7920		2.5197
H8	2.1737	1.0907	3.3694	2.0321	2.0321	2.5197	2.5197

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	110.084	C1	C2	F5	110.084
C1	C2	H8	112.704	C2	C1	F3	109.727
C2	C1	H6	109.982	C2	C1	H7	109.982
F3	C1	H6	108.358	F3	C1	H7	108.358
F4	C2	F5	108.009	F4	C2	H8	107.907
F5	C2	H8	107.907	H6	C1	H7	110.396

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.033
2	C	0.453
3	F	-0.340
4	F	-0.323
5	F	-0.323
6	H	0.171
7	H	0.171
8	H	0.159

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

	x	y	z	Total
	3.950	0.167	0.000	3.953
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.875	-0.367	-0.008
y	-0.367	-29.406	-0.001
z	-0.008	-0.001	-29.241

Traceless
	x	y	z
x	4.448	-0.367	-0.008
y	-0.367	-2.348	-0.001
z	-0.008	-0.001	-2.101

Polar
3z²-r²	-4.201
x²-y²	4.531
xy	-0.367
xz	-0.008
yz	-0.001

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

	x	y	z
x	3.271	0.078	0.002
y	0.078	3.119	-0.001
z	0.002	-0.001	3.357

<r²> (average value of r²) Å²

<r²>	106.353
(<r²>)^1/2	10.313

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

using model chemistry: B2PLYP/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: B2PLYP/6-31G

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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