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/SDD

	hartrees
Energy at 0K	-377.545861
Energy at 298.15K
HF Energy	-377.545861
Nuclear repulsion energy	184.910295

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/SDD

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	20.56	27.93	0.61	0.76
2	A	3176	3053	15.61	86.34	0.32	0.49
3	A	3118	2997	16.04	109.26	0.07	0.13
4	A	1497	1439	10.86	7.13	0.75	0.85
5	A	1434	1379	5.38	3.39	0.69	0.82
6	A	1381	1328	15.82	5.62	0.74	0.85
7	A	1324	1272	8.18	2.73	0.70	0.82
8	A	1230	1183	9.72	9.68	0.72	0.84
9	A	1135	1091	20.02	5.27	0.72	0.84
10	A	1099	1057	55.05	4.38	0.47	0.64
11	A	1014	975	197.04	0.37	0.15	0.27
12	A	994	955	10.20	12.59	0.34	0.51
13	A	885	851	56.11	6.81	0.36	0.53
14	A	532	512	5.57	3.56	0.32	0.49
15	A	442	425	26.25	1.00	0.74	0.85
16	A	393	378	6.80	2.35	0.60	0.75
17	A	241	232	14.10	0.17	0.61	0.76
18	A	100	96	14.68	0.09	0.65	0.79

Unscaled Zero Point Vibrational Energy (zpe) 11596.7 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 11147.9 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 B3LYP/SDD

A	B	C
0.28100	0.11372	0.08795

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

Geometric Data calculated at B3LYP/SDD

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.780	-0.557	-0.358
C2	0.447	0.017	0.333
F3	-1.947	0.092	0.194
F4	1.557	-0.824	0.023
F5	0.751	1.302	-0.181
H6	-0.750	-0.358	-1.434
H7	-0.863	-1.629	-0.154
H8	0.364	0.097	1.420

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5204	1.4447	2.3828	2.4147	1.0938	1.0941	2.2135
C2	1.5204		2.3984	1.4266	1.4176	2.1664	2.1583	1.0934
F3	1.4447	2.3984		3.6253	2.9799	2.0694	2.0630	2.6155
F4	2.3828	1.4266	3.6253		2.2829	2.7679	2.5563	2.0556
F5	2.4147	1.4176	2.9799	2.2829		2.5646	3.3457	2.0410
H6	1.0938	2.1664	2.0694	2.7679	2.5646		1.8070	3.0971
H7	1.0941	2.1583	2.0630	2.5563	3.3457	1.8070		2.6383
H8	2.2135	1.0934	2.6155	2.0556	2.0410	3.0971	2.6383

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	107.867	C1	C2	F5	110.502
C1	C2	H8	114.765	C2	C1	F3	107.945
C2	C1	H6	110.879	C2	C1	H7	110.215
F3	C1	H6	108.419	F3	C1	H7	107.899
F4	C2	F5	106.763	F4	C2	H8	108.592
F5	C2	H8	108.049	H6	C1	H7	111.357

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.150
2	C	0.214
3	F	-0.262
4	F	-0.238
5	F	-0.224
6	H	0.233
7	H	0.213
8	H	0.214

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

	x	y	z	Total
	-0.501	-1.829	0.276	1.917
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.063	1.973	2.112
y	1.973	-28.663	0.816
z	2.112	0.816	-24.145

Traceless
	x	y	z
x	-8.659	1.973	2.112
y	1.973	0.940	0.816
z	2.112	0.816	7.718

Polar
3z²-r²	15.437
x²-y²	-6.399
xy	1.973
xz	2.112
yz	0.816

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

	x	y	z
x	3.453	-0.168	-0.107
y	-0.168	3.349	0.018
z	-0.107	0.018	2.913

<r²> (average value of r²) Å²

<r²>	117.840
(<r²>)^1/2	10.855

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at B3LYP/SDD

	hartrees
Energy at 0K	-377.542299
Energy at 298.15K
HF Energy	-377.542299
Nuclear repulsion energy	187.774690

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/SDD

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	47.90	102.47	0.12	0.22
2	A'	3100	2980	14.61	91.57	0.14	0.24
3	A'	1494	1436	10.97	7.12	0.74	0.85
4	A'	1428	1372	2.46	1.34	0.73	0.84
5	A'	1385	1331	19.11	6.09	0.75	0.86
6	A'	1140	1095	78.12	6.83	0.32	0.49
7	A'	1020	980	15.94	3.79	0.75	0.85
8	A'	849	816	39.51	9.63	0.05	0.10
9	A'	710	683	53.96	4.69	0.59	0.74
10	A'	457	439	15.90	2.56	0.73	0.84
11	A'	226	217	2.53	0.42	0.54	0.70
12	A"	3171	3048	15.65	48.12	0.75	0.86
13	A"	1370	1317	17.72	2.09	0.75	0.86
14	A"	1248	1200	13.37	18.55	0.75	0.86
15	A"	1095	1053	69.75	0.26	0.75	0.86
16	A"	911	875	93.63	6.26	0.75	0.86
17	A"	350	336	0.34	0.51	0.75	0.86
18	A"	107	103	3.54	0.21	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11597.6 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 11148.8 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/SDD

A	B	C
0.22984	0.13251	0.10794

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

Geometric Data calculated at B3LYP/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.769	-0.836	0.000
C2	0.380	0.633	0.000
F3	-0.401	-1.669	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		1.5198	1.4362	2.4201	2.4201	1.0957	1.0957	2.1877
C2	1.5198		2.4313	1.4188	1.4188	2.1517	2.1517	1.0968
F3	1.4362	2.4313		2.8559	2.8559	2.0575	2.0575	3.3965
F4	2.4201	1.4188	2.8559		2.2830	3.3592	2.6760	2.0398
F5	2.4201	1.4188	2.8559	2.2830		2.6760	3.3592	2.0398
H6	1.0957	2.1517	2.0575	3.3592	2.6760		1.8061	2.5302
H7	1.0957	2.1517	2.0575	2.6760	3.3592	1.8061		2.5302
H8	2.1877	1.0968	3.3965	2.0398	2.0398	2.5302	2.5302

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	110.840	C1	C2	F5	110.840
C1	C2	H8	112.452	C2	C1	F3	110.639
C2	C1	H6	109.636	C2	C1	H7	109.636
F3	C1	H6	107.951	F3	C1	H7	107.951
F4	C2	F5	107.139	F4	C2	H8	107.673
F5	C2	H8	107.673	H6	C1	H7	111.004

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.136
2	C	0.228
3	F	-0.247
4	F	-0.224
5	F	-0.224
6	H	0.209
7	H	0.209
8	H	0.186

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

	x	y	z	Total
	4.371	0.123	0.000	4.372
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.750	-0.365	0.000
y	-0.365	-29.917	0.000
z	0.000	0.000	-29.528

Traceless
	x	y	z
x	4.973	-0.365	0.000
y	-0.365	-2.778	0.000
z	0.000	0.000	-2.194

Polar
3z²-r²	-4.389
x²-y²	5.168
xy	-0.365
xz	0.000
yz	0.000

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

	x	y	z
x	3.227	0.015	0.000
y	0.015	3.211	0.000
z	0.000	0.000	3.337

<r²> (average value of r²) Å²

<r²>	108.388
(<r²>)^1/2	10.411

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

using model chemistry: B3LYP/SDD

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/SDD

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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