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 B3LYP/LANL2DZ

	hartrees
Energy at 0K	-377.545064
Energy at 298.15K
HF Energy	-377.545064
Nuclear repulsion energy	184.898667

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 B3LYP/LANL2DZ

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	3198	3074	20.34	28.05	0.61	0.76
2	A	3175	3052	15.36	86.34	0.32	0.49
3	A	3118	2997	15.77	109.30	0.07	0.13
4	A	1497	1439	10.94	7.13	0.75	0.85
5	A	1434	1378	5.42	3.38	0.69	0.82
6	A	1381	1328	15.52	5.64	0.74	0.85
7	A	1324	1272	7.94	2.71	0.70	0.83
8	A	1231	1183	9.82	9.66	0.72	0.84
9	A	1135	1091	20.14	5.29	0.72	0.84
10	A	1100	1057	54.91	4.39	0.47	0.64
11	A	1015	976	195.47	0.39	0.16	0.27
12	A	995	956	10.25	12.64	0.34	0.51
13	A	885	851	55.48	6.83	0.36	0.53
14	A	533	512	5.55	3.58	0.32	0.48
15	A	442	425	26.20	1.00	0.75	0.85
16	A	393	378	6.77	2.37	0.60	0.75
17	A	241	232	14.11	0.17	0.61	0.76
18	A	100	96	14.73	0.09	0.66	0.79

Unscaled Zero Point Vibrational Energy (zpe) 11598.1 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 11148.1 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 B3LYP/LANL2DZ

A	B	C
0.28095	0.11370	0.08794

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.780	-0.556	-0.359
C2	0.446	0.016	0.333
F3	-1.947	0.092	0.194
F4	1.557	-0.825	0.023
F5	0.752	1.302	-0.181
H6	-0.750	-0.356	-1.434
H7	-0.863	-1.628	-0.156
H8	0.363	0.097	1.420

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5203	1.4448	2.3830	2.4149	1.0938	1.0941	2.2131
C2	1.5203		2.3985	1.4267	1.4177	2.1664	2.1581	1.0933
F3	1.4448	2.3985		3.6254	2.9810	2.0695	2.0632	2.6146
F4	2.3830	1.4267	3.6254		2.2830	2.7686	2.5556	2.0558
F5	2.4149	1.4177	2.9810	2.2830		2.5644	3.3456	2.0412
H6	1.0938	2.1664	2.0695	2.7686	2.5644		1.8068	3.0967
H7	1.0941	2.1581	2.0632	2.5556	3.3456	1.8068		2.6382
H8	2.2131	1.0933	2.6146	2.0558	2.0412	3.0967	2.6382

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	107.877	C1	C2	F5	110.509
C1	C2	H8	114.733	C2	C1	F3	107.952
C2	C1	H6	110.879	C2	C1	H7	110.201
F3	C1	H6	108.426	F3	C1	H7	107.912
F4	C2	F5	106.759	F4	C2	H8	108.603
F5	C2	H8	108.058	H6	C1	H7	111.345

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.153
2	C	0.204
3	F	-0.262
4	F	-0.238
5	F	-0.224
6	H	0.236
7	H	0.216
8	H	0.220

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

	x	y	z	Total
	-0.502	-1.830	0.273	1.917
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.073	1.972	2.115
y	1.972	-28.662	0.819
z	2.115	0.819	-24.133

Traceless
	x	y	z
x	-8.676	1.972	2.115
y	1.972	0.942	0.819
z	2.115	0.819	7.734

Polar
3z²-r²	15.469
x²-y²	-6.412
xy	1.972
xz	2.115
yz	0.819

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

	x	y	z
x	3.443	-0.170	-0.109
y	-0.170	3.344	0.017
z	-0.109	0.017	2.907

<r²> (average value of r²) Å²

<r²>	117.857
(<r²>)^1/2	10.856

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-377.541533
Energy at 298.15K
HF Energy	-377.541533
Nuclear repulsion energy	187.760257

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 B3LYP/LANL2DZ

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'	3137	3015	47.38	102.70	0.12	0.22
2	A'	3100	2980	14.29	91.53	0.14	0.25
3	A'	1494	1436	11.06	7.16	0.74	0.85
4	A'	1428	1372	2.42	1.33	0.73	0.84
5	A'	1385	1331	18.75	6.11	0.75	0.86
6	A'	1140	1096	77.92	6.88	0.32	0.49
7	A'	1021	981	15.87	3.82	0.75	0.85
8	A'	850	817	39.13	9.67	0.05	0.10
9	A'	710	683	53.71	4.70	0.59	0.74
10	A'	457	439	15.89	2.58	0.73	0.84
11	A'	226	217	2.52	0.42	0.54	0.70
12	A"	3172	3049	15.48	48.34	0.75	0.86
13	A"	1371	1317	17.53	2.07	0.75	0.86
14	A"	1249	1201	13.49	18.55	0.75	0.86
15	A"	1096	1053	69.78	0.27	0.75	0.86
16	A"	911	876	92.55	6.27	0.75	0.86
17	A"	350	336	0.34	0.51	0.75	0.86
18	A"	107	103	3.55	0.22	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11600.5 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 11150.4 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 B3LYP/LANL2DZ

A	B	C
0.22983	0.13247	0.10790

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.768	-0.836	0.000
C2	0.380	0.633	0.000
F3	-0.401	-1.670	0.000
F4	-0.401	0.949	1.142
F5	-0.401	0.949	-1.142
H6	1.346	-1.064	-0.903
H7	1.346	-1.064	0.903
H8	1.253	1.297	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5197	1.4363	2.4203	2.4203	1.0957	1.0957	2.1872
C2	1.5197		2.4315	1.4189	1.4189	2.1514	2.1514	1.0968
F3	1.4363	2.4315		2.8565	2.8565	2.0576	2.0576	3.3964
F4	2.4203	1.4189	2.8565		2.2832	3.3592	2.6760	2.0400
F5	2.4203	1.4189	2.8565	2.2832		2.6760	3.3592	2.0400
H6	1.0957	2.1514	2.0576	3.3592	2.6760		1.8059	2.5293
H7	1.0957	2.1514	2.0576	2.6760	3.3592	1.8059		2.5293
H8	2.1872	1.0968	3.3964	2.0400	2.0400	2.5293	2.5293

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	110.853	C1	C2	F5	110.853
C1	C2	H8	112.419	C2	C1	F3	110.657
C2	C1	H6	109.624	C2	C1	H7	109.624
F3	C1	H6	107.959	F3	C1	H7	107.959
F4	C2	F5	107.136	F4	C2	H8	107.679
F5	C2	H8	107.679	H6	C1	H7	110.995

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.139
2	C	0.217
3	F	-0.247
4	F	-0.224
5	F	-0.224
6	H	0.212
7	H	0.212
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
	4.376	0.123	0.000	4.378
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.740	-0.364	0.000
y	-0.364	-29.920	0.000
z	0.000	0.000	-29.527

Traceless
	x	y	z
x	4.983	-0.364	0.000
y	-0.364	-2.787	0.000
z	0.000	0.000	-2.197

Polar
3z²-r²	-4.393
x²-y²	5.180
xy	-0.364
xz	0.000
yz	0.000

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

	x	y	z
x	3.222	0.016	0.000
y	0.016	3.202	0.000
z	0.000	0.000	3.333

<r²> (average value of r²) Å²

<r²>	108.406
(<r²>)^1/2	10.412

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

using model chemistry: B3LYP/LANL2DZ

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: B3LYP/LANL2DZ

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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