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/cc-pVTZ

	hartrees
Energy at 0K	-377.623900
Energy at 298.15K
HF Energy	-377.623900
Nuclear repulsion energy	188.106307

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/cc-pVTZ

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	3030	3021	25.91	38.61	0.71	0.83
2	A	2992	2983	26.50	99.75	0.32	0.49
3	A	2974	2965	17.15	134.45	0.07	0.12
4	A	1454	1449	3.47	6.14	0.72	0.83
5	A	1392	1387	8.25	2.92	0.50	0.66
6	A	1350	1346	14.57	4.11	0.74	0.85
7	A	1296	1292	10.54	2.39	0.74	0.85
8	A	1223	1219	7.73	5.98	0.73	0.84
9	A	1093	1089	29.55	1.72	0.24	0.39
10	A	1081	1078	56.21	3.60	0.75	0.86
11	A	1023	1020	243.47	0.18	0.73	0.84
12	A	1009	1006	19.81	5.85	0.53	0.69
13	A	864	862	46.42	4.44	0.35	0.52
14	A	548	547	3.12	2.22	0.35	0.52
15	A	456	455	17.77	0.82	0.73	0.85
16	A	405	404	3.87	1.71	0.52	0.69
17	A	234	234	7.47	0.09	0.61	0.76
18	A	109	109	7.36	0.04	0.69	0.81

Unscaled Zero Point Vibrational Energy (zpe) 11266.3 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 11232.5 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/cc-pVTZ

A	B	C
0.29411	0.11771	0.09077

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.780	-0.589	-0.297
C2	0.468	0.020	0.331
F3	-1.911	0.105	0.158
F4	1.551	-0.779	-0.003
F5	0.699	1.280	-0.183
H6	-0.723	-0.505	-1.389
H7	-0.867	-1.641	0.002
H8	0.414	0.103	1.424

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5239	1.4026	2.3575	2.3859	1.0971	1.0972	2.2061
C2	1.5239		2.3863	1.3871	1.3800	2.1568	2.1558	1.0979
F3	1.4026	2.3863		3.5768	2.8820	2.0444	2.0404	2.6467
F4	2.3575	1.3871	3.5768		2.2361	2.6773	2.5667	2.0272
F5	2.3859	1.3800	2.8820	2.2361		2.5810	3.3191	2.0119
H6	1.0971	2.1568	2.0444	2.6773	2.5810		1.8022	3.0947
H7	1.0972	2.1558	2.0404	2.5667	3.3191	1.8022		2.5892
H8	2.2061	1.0979	2.6467	2.0272	2.0119	3.0947	2.5892

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	108.075	C1	C2	F5	110.394
C1	C2	H8	113.593	C2	C1	F3	109.190
C2	C1	H6	109.676	C2	C1	H7	109.592
F3	C1	H6	109.128	F3	C1	H7	108.803
F4	C2	F5	107.819	F4	C2	H8	108.774
F5	C2	H8	108.028	H6	C1	H7	110.427

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.114
2	C	0.337
3	F	-0.226
4	F	-0.199
5	F	-0.190
6	H	0.065
7	H	0.061
8	H	0.038

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

	x	y	z	Total
	-0.265	-1.362	0.319	1.424
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.452	1.476	1.365
y	1.476	-28.066	0.509
z	1.365	0.509	-25.178

Traceless
	x	y	z
x	-5.830	1.476	1.365
y	1.476	0.749	0.509
z	1.365	0.509	5.082

Polar
3z²-r²	10.163
x²-y²	-4.386
xy	1.476
xz	1.365
yz	0.509

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

	x	y	z
x	4.324	-0.026	0.027
y	-0.026	4.197	0.069
z	0.027	0.069	3.988

<r²> (average value of r²) Å²

<r²>	114.182
(<r²>)^1/2	10.686

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at BLYP/cc-pVTZ

	hartrees
Energy at 0K	-377.621629
Energy at 298.15K
HF Energy	-377.621629
Nuclear repulsion energy	190.769809

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/cc-pVTZ

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	2958	58.24	162.86	0.01	0.02
2	A'	2952	2943	9.49	55.07	0.75	0.85
3	A'	1449	1444	4.82	6.04	0.71	0.83
4	A'	1381	1377	4.97	1.23	0.45	0.62
5	A'	1357	1353	25.92	5.22	0.47	0.64
6	A'	1110	1107	117.61	2.76	0.31	0.47
7	A'	1034	1031	24.80	3.10	0.74	0.85
8	A'	828	825	31.38	6.09	0.16	0.28
9	A'	725	722	47.46	3.12	0.52	0.69
10	A'	489	488	9.47	1.52	0.74	0.85
11	A'	225	224	1.53	0.21	0.46	0.63
12	A"	3010	3001	21.05	58.83	0.75	0.86
13	A"	1336	1332	16.44	1.63	0.75	0.86
14	A"	1238	1234	10.40	10.94	0.75	0.86
15	A"	1069	1065	79.88	0.82	0.75	0.86
16	A"	899	897	100.66	3.02	0.75	0.86
17	A"	356	355	0.28	0.33	0.75	0.86
18	A"	108	107	1.69	0.06	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11264.8 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 11231.0 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/cc-pVTZ

A	B	C
0.24060	0.13533	0.11068

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.745	-0.841	0.000
C2	0.363	0.633	0.000
F3	-0.392	-1.651	0.000
F4	-0.392	0.942	1.115
F5	-0.392	0.942	-1.115
H6	1.337	-1.059	-0.899
H7	1.337	-1.059	0.899
H8	1.255	1.279	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5230	1.3965	2.3904	2.3904	1.0986	1.0986	2.1801
C2	1.5230		2.4061	1.3815	1.3815	2.1501	2.1501	1.1011
F3	1.3965	2.4061		2.8226	2.8226	2.0369	2.0369	3.3613
F4	2.3904	1.3815	2.8226		2.2308	3.3244	2.6531	2.0173
F5	2.3904	1.3815	2.8226	2.2308		2.6531	3.3244	2.0173
H6	1.0986	2.1501	2.0369	3.3244	2.6531		1.7988	2.5066
H7	1.0986	2.1501	2.0369	2.6531	3.3244	1.7988		2.5066
H8	2.1801	1.1011	3.3613	2.0173	2.0173	2.5066	2.5066

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	110.678	C1	C2	F5	110.678
C1	C2	H8	111.353	C2	C1	F3	110.935
C2	C1	H6	109.134	C2	C1	H7	109.134
F3	C1	H6	108.861	F3	C1	H7	108.861
F4	C2	F5	107.679	F4	C2	H8	108.162
F5	C2	H8	108.162	H6	C1	H7	109.906

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.126
2	C	0.341
3	F	-0.217
4	F	-0.192
5	F	-0.192
6	H	0.055
7	H	0.055
8	H	0.023

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

	x	y	z	Total
	2.976	0.048	0.000	2.977
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.524	-0.309	0.000
y	-0.309	-29.108	0.000
z	0.000	0.000	-28.741

Traceless
	x	y	z
x	3.400	-0.309	0.000
y	-0.309	-1.975	0.000
z	0.000	0.000	-1.425

Polar
3z²-r²	-2.849
x²-y²	3.583
xy	-0.309
xz	0.000
yz	0.000

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

	x	y	z
x	4.162	-0.024	0.000
y	-0.024	4.255	0.000
z	0.000	0.000	4.125

<r²> (average value of r²) Å²

<r²>	105.816
(<r²>)^1/2	10.287

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

using model chemistry: BLYP/cc-pVTZ

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/cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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