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 B3LYPultrafine/6-311G*

	hartrees
Energy at 0K	-377.638482
Energy at 298.15K
HF Energy	-377.638482
Nuclear repulsion energy	190.103173

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 B3LYPultrafine/6-311G*

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	3127	3022	40.81	31.52	0.60	0.75
2	A	3101	2996	24.96	108.85	0.37	0.54
3	A	3065	2962	20.56	107.46	0.09	0.16
4	A	1511	1460	3.28	7.55	0.74	0.85
5	A	1466	1417	13.64	3.31	0.49	0.66
6	A	1422	1374	22.50	5.52	0.74	0.85
7	A	1355	1309	20.05	2.94	0.75	0.86
8	A	1275	1232	9.36	8.33	0.74	0.85
9	A	1152	1113	84.50	3.79	0.64	0.78
10	A	1140	1101	15.07	2.34	0.61	0.75
11	A	1096	1059	263.74	0.45	0.51	0.67
12	A	1077	1041	23.61	5.63	0.57	0.73
13	A	908	878	42.88	4.55	0.37	0.54
14	A	574	554	4.21	2.03	0.44	0.61
15	A	476	460	20.15	0.84	0.73	0.85
16	A	424	410	4.91	1.78	0.55	0.71
17	A	244	236	8.81	0.08	0.58	0.74
18	A	118	114	8.42	0.02	0.69	0.81

Unscaled Zero Point Vibrational Energy (zpe) 11765.4 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 11368.9 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 B3LYPultrafine/6-311G*

A	B	C
0.30072	0.12031	0.09277

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

Geometric Data calculated at B3LYPultrafine/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.775	-0.588	-0.288
C2	0.467	0.021	0.327
F3	-1.889	0.107	0.154
F4	1.537	-0.767	-0.005
F5	0.686	1.266	-0.181
H6	-0.714	-0.517	-1.376
H7	-0.866	-1.633	0.019
H8	0.417	0.103	1.416

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5134	1.3854	2.3352	2.3623	1.0926	1.0926	2.1908
C2	1.5134		2.3637	1.3693	1.3628	2.1417	2.1457	1.0924
F3	1.3854	2.3637		3.5385	2.8431	2.0272	2.0227	2.6285
F4	2.3352	1.3693	3.5385		2.2106	2.6473	2.5534	2.0073
F5	2.3623	1.3628	2.8431	2.2106		2.5623	3.2936	1.9935
H6	1.0926	2.1417	2.0272	2.6473	2.5623		1.7931	3.0756
H7	1.0926	2.1457	2.0227	2.5534	3.2936	1.7931		2.5708
H8	2.1908	1.0924	2.6285	2.0073	1.9935	3.0756	2.5708

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	108.100	C1	C2	F5	110.327
C1	C2	H8	113.445	C2	C1	F3	109.175
C2	C1	H6	109.479	C2	C1	H7	109.798
F3	C1	H6	109.221	F3	C1	H7	108.856
F4	C2	F5	108.023	F4	C2	H8	108.739
F5	C2	H8	108.066	H6	C1	H7	110.290

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.157
2	C	0.276
3	F	-0.262
4	F	-0.239
5	F	-0.228
6	H	0.212
7	H	0.207
8	H	0.192

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

	x	y	z	Total
	-0.234	-1.451	0.367	1.514
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.445	1.554	1.370
y	1.554	-27.820	0.487
z	1.370	0.487	-24.735

Traceless
	x	y	z
x	-6.168	1.554	1.370
y	1.554	0.770	0.487
z	1.370	0.487	5.398

Polar
3z²-r²	10.795
x²-y²	-4.625
xy	1.554
xz	1.370
yz	0.487

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

	x	y	z
x	3.547	-0.025	0.022
y	-0.025	3.560	0.060
z	0.022	0.060	3.452

<r²> (average value of r²) Å²

<r²>	112.010
(<r²>)^1/2	10.583

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at B3LYPultrafine/6-311G*

	hartrees
Energy at 0K	-377.635672
Energy at 298.15K
HF Energy	-377.635672
Nuclear repulsion energy	192.854344

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 B3LYPultrafine/6-311G*

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'	3071	2968	69.57	116.59	0.08	0.15
2	A'	3051	2948	8.46	71.13	0.31	0.47
3	A'	1508	1457	6.26	6.75	0.75	0.86
4	A'	1445	1396	12.95	2.59	0.41	0.58
5	A'	1422	1374	34.10	4.38	0.63	0.77
6	A'	1174	1134	129.88	3.67	0.43	0.60
7	A'	1093	1056	24.60	3.20	0.74	0.85
8	A'	871	841	37.34	5.99	0.19	0.31
9	A'	757	732	54.04	2.93	0.58	0.73
10	A'	512	495	12.11	1.72	0.75	0.86
11	A'	233	225	2.03	0.16	0.44	0.61
12	A"	3106	3001	28.13	56.95	0.75	0.86
13	A"	1412	1364	27.44	2.11	0.75	0.86
14	A"	1290	1246	12.82	14.50	0.75	0.86
15	A"	1135	1097	99.63	1.07	0.75	0.86
16	A"	954	922	88.40	3.23	0.75	0.86
17	A"	371	358	0.15	0.31	0.75	0.86
18	A"	111	107	2.09	0.04	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11756.7 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 11360.5 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 B3LYPultrafine/6-311G*

A	B	C
0.24570	0.13860	0.11339

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

Geometric Data calculated at B3LYPultrafine/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.740	-0.833	0.000
C2	0.358	0.630	0.000
F3	-0.388	-1.629	0.000
F4	-0.388	0.928	1.103
F5	-0.388	0.928	-1.103
H6	1.328	-1.055	-0.896
H7	1.328	-1.055	0.896
H8	1.240	1.278	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5127	1.3805	2.3651	2.3651	1.0939	1.0939	2.1703
C2	1.5127		2.3787	1.3643	1.3643	2.1410	2.1410	1.0954
F3	1.3805	2.3787		2.7848	2.7848	2.0189	2.0189	3.3322
F4	2.3651	1.3643	2.7848		2.2055	3.2975	2.6312	1.9978
F5	2.3651	1.3643	2.7848	2.2055		2.6312	3.2975	1.9978
H6	1.0939	2.1410	2.0189	3.2975	2.6312		1.7910	2.5011
H7	1.0939	2.1410	2.0189	2.6312	3.2975	1.7910		2.5011
H8	2.1703	1.0954	3.3322	1.9978	1.9978	2.5011	2.5011

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	110.480	C1	C2	F5	110.480
C1	C2	H8	111.638	C2	C1	F3	110.522
C2	C1	H6	109.396	C2	C1	H7	109.396
F3	C1	H6	108.807	F3	C1	H7	108.807
F4	C2	F5	107.860	F4	C2	H8	108.129
F5	C2	H8	108.129	H6	C1	H7	109.898

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.147
2	C	0.281
3	F	-0.253
4	F	-0.232
5	F	-0.232
6	H	0.204
7	H	0.204
8	H	0.177

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

	x	y	z	Total
	3.155	0.104	0.000	3.157
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.107	-0.282	0.000
y	-0.282	-28.931	0.000
z	0.000	0.000	-28.494

Traceless
	x	y	z
x	3.606	-0.282	0.000
y	-0.282	-2.131	0.000
z	0.000	0.000	-1.475

Polar
3z²-r²	-2.951
x²-y²	3.825
xy	-0.282
xz	0.000
yz	0.000

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

	x	y	z
x	3.529	0.006	0.000
y	0.006	3.522	0.000
z	0.000	0.000	3.526

<r²> (average value of r²) Å²

<r²>	103.667
(<r²>)^1/2	10.182

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

using model chemistry: B3LYPultrafine/6-311G*

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: B3LYPultrafine/6-311G*

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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