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 BLYP/6-311+G(3df,2p)

	hartrees
Energy at 0K	-377.623230
Energy at 298.15K
HF Energy	-377.623230
Nuclear repulsion energy	188.037124

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 BLYP/6-311+G(3df,2p)

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	3032	3015	18.49	35.42	0.70	0.82
2	A	2994	2978	20.33	96.17	0.29	0.45
3	A	2974	2958	15.91	130.02	0.06	0.11
4	A	1452	1444	4.73	4.24	0.74	0.85
5	A	1384	1377	7.17	1.59	0.61	0.76
6	A	1341	1334	12.69	2.61	0.74	0.85
7	A	1292	1285	8.84	1.64	0.75	0.86
8	A	1221	1214	8.61	3.80	0.69	0.82
9	A	1088	1082	27.23	2.27	0.10	0.18
10	A	1076	1071	59.50	3.54	0.71	0.83
11	A	1011	1006	250.75	0.60	0.45	0.62
12	A	998	993	35.69	7.26	0.40	0.57
13	A	859	854	51.54	4.75	0.30	0.47
14	A	546	543	2.94	2.39	0.24	0.39
15	A	457	455	18.67	0.67	0.73	0.84
16	A	403	401	3.98	1.60	0.44	0.61
17	A	236	235	7.93	0.09	0.54	0.70
18	A	110	109	8.14	0.06	0.69	0.82

Unscaled Zero Point Vibrational Energy (zpe) 11237.7 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 11175.9 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 BLYP/6-311+G(3df,2p)

A	B	C
0.29426	0.11747	0.09067

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

Geometric Data calculated at BLYP/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.783	-0.587	-0.298
C2	0.468	0.020	0.331
F3	-1.912	0.108	0.160
F4	1.550	-0.782	-0.002
F5	0.705	1.278	-0.183
H6	-0.734	-0.501	-1.391
H7	-0.876	-1.638	0.002
H8	0.418	0.105	1.424

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5256	1.4036	2.3590	2.3885	1.0968	1.0969	2.2106
C2	1.5256		2.3878	1.3869	1.3796	2.1627	2.1590	1.0977
F3	1.4036	2.3878		3.5781	2.8872	2.0410	2.0369	2.6509
F4	2.3590	1.3869	3.5781		2.2335	2.6869	2.5721	2.0251
F5	2.3885	1.3796	2.8872	2.2335		2.5872	3.3221	2.0100
H6	1.0968	2.1627	2.0410	2.6869	2.5872		1.8034	3.1009
H7	1.0969	2.1590	2.0369	2.5721	3.3221	1.8034		2.5950
H8	2.2106	1.0977	2.6509	2.0251	2.0100	3.1009	2.5950

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	108.090	C1	C2	F5	110.503
C1	C2	H8	113.852	C2	C1	F3	109.143
C2	C1	H6	110.047	C2	C1	H7	109.745
F3	C1	H6	108.809	F3	C1	H7	108.477
F4	C2	F5	107.673	F4	C2	H8	108.627
F5	C2	H8	107.913	H6	C1	H7	110.582

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.092
2	C	0.628
3	F	-0.405
4	F	-0.408
5	F	-0.408
6	H	0.171
7	H	0.165
8	H	0.166

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

	x	y	z	Total
	-0.303	-1.476	0.340	1.545
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.313	1.737	1.623
y	1.737	-28.650	0.546
z	1.623	0.546	-25.396

Traceless
	x	y	z
x	-6.289	1.737	1.623
y	1.737	0.704	0.546
z	1.623	0.546	5.585

Polar
3z²-r²	11.170
x²-y²	-4.662
xy	1.737
xz	1.623
yz	0.546

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

	x	y	z
x	4.966	-0.072	-0.018
y	-0.072	4.739	0.067
z	-0.018	0.067	4.386

<r²> (average value of r²) Å²

<r²>	114.656
(<r²>)^1/2	10.708

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at BLYP/6-311+G(3df,2p)

	hartrees
Energy at 0K	-377.621143
Energy at 298.15K
HF Energy	-377.621143
Nuclear repulsion energy	190.680511

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 BLYP/6-311+G(3df,2p)

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'	2967	2951	53.22	168.70	0.01	0.03
2	A'	2953	2937	3.64	49.33	0.75	0.86
3	A'	1445	1437	5.35	4.42	0.72	0.84
4	A'	1371	1364	3.55	0.76	0.29	0.45
5	A'	1349	1342	23.17	3.81	0.51	0.68
6	A'	1106	1100	116.56	4.09	0.11	0.20
7	A'	1028	1022	29.91	3.56	0.75	0.86
8	A'	824	820	31.51	7.49	0.11	0.20
9	A'	723	719	50.33	2.97	0.45	0.62
10	A'	487	485	9.70	1.25	0.73	0.85
11	A'	227	226	1.40	0.27	0.37	0.54
12	A"	3011	2995	15.00	54.81	0.75	0.86
13	A"	1327	1319	13.28	1.27	0.75	0.86
14	A"	1236	1229	11.61	7.06	0.75	0.86
15	A"	1059	1053	90.33	1.01	0.75	0.86
16	A"	889	884	109.54	2.98	0.75	0.86
17	A"	356	354	0.54	0.31	0.75	0.86
18	A"	111	111	1.88	0.12	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11235.3 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 11173.5 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 BLYP/6-311+G(3df,2p)

A	B	C
0.24113	0.13481	0.11038

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

Geometric Data calculated at BLYP/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.745	-0.843	0.000
C2	0.363	0.633	0.000
F3	-0.391	-1.655	0.000
F4	-0.391	0.945	1.114
F5	-0.391	0.945	-1.114
H6	1.334	-1.065	-0.900
H7	1.334	-1.065	0.900
H8	1.254	1.280	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5245	1.3969	2.3932	2.3932	1.0982	1.0982	2.1826
C2	1.5245		2.4093	1.3811	1.3811	2.1533	2.1533	1.1008
F3	1.3969	2.4093		2.8283	2.8283	2.0333	2.0333	3.3645
F4	2.3932	1.3811	2.8283		2.2282	3.3275	2.6574	2.0151
F5	2.3932	1.3811	2.8283	2.2282		2.6574	3.3275	2.0151
H6	1.0982	2.1533	2.0333	3.3275	2.6574		1.8000	2.5129
H7	1.0982	2.1533	2.0333	2.6574	3.3275	1.8000		2.5129
H8	2.1826	1.1008	3.3645	2.0151	2.0151	2.5129	2.5129

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	110.811	C1	C2	F5	110.811
C1	C2	H8	111.458	C2	C1	F3	111.042
C2	C1	H6	109.295	C2	C1	H7	109.295
F3	C1	H6	108.564	F3	C1	H7	108.564
F4	C2	F5	107.542	F4	C2	H8	108.035
F5	C2	H8	108.035	H6	C1	H7	110.069

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.075
2	C	0.665
3	F	-0.412
4	F	-0.409
5	F	-0.409
6	H	0.165
7	H	0.165
8	H	0.160

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

	x	y	z	Total
	3.220	0.046	0.000	3.220
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.896	-0.393	0.000
y	-0.393	-29.591	0.000
z	0.000	0.000	-29.338

Traceless
	x	y	z
x	3.569	-0.393	0.000
y	-0.393	-1.974	0.000
z	0.000	0.000	-1.594

Polar
3z²-r²	-3.189
x²-y²	3.695
xy	-0.393
xz	0.000
yz	0.000

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

	x	y	z
x	4.667	-0.028	0.000
y	-0.028	4.807	0.000
z	0.000	0.000	4.641

<r²> (average value of r²) Å²

<r²>	106.298
(<r²>)^1/2	10.310

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

using model chemistry: BLYP/6-311+G(3df,2p)

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: BLYP/6-311+G(3df,2p)

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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