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 PBEPBEultrafine/6-31+G**

	hartrees
Energy at 0K	-377.176515
Energy at 298.15K
HF Energy	-377.176515
Nuclear repulsion energy	188.251951

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 PBEPBEultrafine/6-31+G**

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	3070	3035	16.49	41.80	0.71	0.83
2	A	3029	2995	21.96	105.97	0.30	0.46
3	A	3002	2967	16.07	124.32	0.07	0.13
4	A	1440	1423	5.39	6.48	0.75	0.86
5	A	1390	1374	11.89	2.69	0.71	0.83
6	A	1336	1321	18.57	4.11	0.74	0.85
7	A	1282	1267	12.20	2.66	0.73	0.84
8	A	1216	1202	9.71	6.28	0.72	0.84
9	A	1104	1092	87.41	5.48	0.53	0.69
10	A	1091	1078	7.41	1.51	0.26	0.42
11	A	1048	1036	276.24	0.17	0.44	0.61
12	A	1031	1019	27.84	7.68	0.43	0.60
13	A	871	861	41.83	4.90	0.35	0.52
14	A	547	541	3.18	2.20	0.33	0.49
15	A	456	451	18.35	0.78	0.72	0.84
16	A	405	400	5.01	1.74	0.51	0.67
17	A	233	231	8.50	0.07	0.55	0.71
18	A	111	110	8.41	0.06	0.54	0.70

Unscaled Zero Point Vibrational Energy (zpe) 11329.5 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 11200.4 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 PBEPBEultrafine/6-31+G**

A	B	C
0.29418	0.11816	0.09106

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

Geometric Data calculated at PBEPBEultrafine/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.778	-0.589	-0.294
C2	0.467	0.021	0.333
F3	-1.907	0.107	0.157
F4	1.548	-0.779	-0.005
F5	0.697	1.279	-0.183
H6	-0.723	-0.509	-1.393
H7	-0.870	-1.645	0.013
H8	0.421	0.108	1.432

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5220	1.4004	2.3515	2.3833	1.1030	1.1030	2.2145
C2	1.5220		2.3821	1.3861	1.3787	2.1618	2.1600	1.1038
F3	1.4004	2.3821		3.5698	2.8759	2.0449	2.0408	2.6546
F4	2.3515	1.3861	3.5698		2.2339	2.6745	2.5678	2.0296
F5	2.3833	1.3787	2.8759	2.2339		2.5840	3.3231	2.0142
H6	1.1030	2.1618	2.0449	2.6745	2.5840		1.8128	3.1094
H7	1.1030	2.1600	2.0408	2.5678	3.3231	1.8128		2.5987
H8	2.2145	1.1038	2.6546	2.0296	2.0142	3.1094	2.5987

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	107.824	C1	C2	F5	110.396
C1	C2	H8	114.043	C2	C1	F3	109.125
C2	C1	H6	109.857	C2	C1	H7	109.709
F3	C1	H6	108.965	F3	C1	H7	108.629
F4	C2	F5	107.792	F4	C2	H8	108.668
F5	C2	H8	107.937	H6	C1	H7	110.525

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.085
2	C	0.361
3	F	-0.275
4	F	-0.268
5	F	-0.263
6	H	0.188
7	H	0.179
8	H	0.163

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

	x	y	z	Total
	-0.279	-1.521	0.358	1.587
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.284	1.731	1.623
y	1.731	-28.493	0.563
z	1.623	0.563	-25.281

Traceless
	x	y	z
x	-6.397	1.731	1.623
y	1.731	0.790	0.563
z	1.623	0.563	5.608

Polar
3z²-r²	11.216
x²-y²	-4.791
xy	1.731
xz	1.623
yz	0.563

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

	x	y	z
x	4.539	-0.077	-0.035
y	-0.077	4.429	0.058
z	-0.035	0.058	4.129

<r²> (average value of r²) Å²

<r²>	114.225
(<r²>)^1/2	10.688

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-31+G**

	hartrees
Energy at 0K	-377.174191
Energy at 298.15K
HF Energy	-377.174191
Nuclear repulsion energy	190.879218

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 PBEPBEultrafine/6-31+G**

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'	2997	2962	56.55	161.98	0.03	0.06
2	A'	2984	2950	1.25	59.86	0.58	0.74
3	A'	1435	1419	6.21	6.56	0.74	0.85
4	A'	1372	1357	14.88	3.31	0.58	0.73
5	A'	1349	1334	26.05	3.18	0.73	0.84
6	A'	1132	1119	118.05	5.31	0.13	0.23
7	A'	1055	1043	32.04	3.89	0.74	0.85
8	A'	839	830	31.86	7.22	0.16	0.28
9	A'	729	721	48.55	2.83	0.53	0.70
10	A'	486	481	10.70	1.58	0.75	0.86
11	A'	222	219	1.57	0.20	0.46	0.63
12	A"	3049	3014	13.79	61.67	0.75	0.86
13	A"	1324	1309	24.45	1.65	0.75	0.86
14	A"	1230	1216	12.89	11.48	0.75	0.86
15	A"	1078	1066	121.49	1.27	0.75	0.86
16	A"	907	896	84.32	3.47	0.75	0.86
17	A"	356	352	0.42	0.30	0.75	0.86
18	A"	109	108	2.01	0.09	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11326.9 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 11197.8 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 PBEPBEultrafine/6-31+G**

A	B	C
0.24116	0.13548	0.11081

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

Geometric Data calculated at PBEPBEultrafine/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.743	-0.841	0.000
C2	0.362	0.632	0.000
F3	-0.391	-1.650	0.000
F4	-0.391	0.942	1.114
F5	-0.391	0.942	-1.114
H6	1.336	-1.062	-0.905
H7	1.336	-1.062	0.905
H8	1.257	1.283	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5209	1.3937	2.3883	2.3883	1.1043	1.1043	2.1853
C2	1.5209		2.4032	1.3801	1.3801	2.1534	2.1534	1.1070
F3	1.3937	2.4032		2.8211	2.8211	2.0369	2.0369	3.3650
F4	2.3883	1.3801	2.8211		2.2280	3.3279	2.6540	2.0187
F5	2.3883	1.3801	2.8211	2.2280		2.6540	3.3279	2.0187
H6	1.1043	2.1534	2.0369	3.3279	2.6540		1.8095	2.5152
H7	1.1043	2.1534	2.0369	2.6540	3.3279	1.8095		2.5152
H8	2.1853	1.1070	3.3650	2.0187	2.0187	2.5152	2.5152

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	110.733	C1	C2	F5	110.733
C1	C2	H8	111.551	C2	C1	F3	111.009
C2	C1	H6	109.193	C2	C1	H7	109.193
F3	C1	H6	108.705	F3	C1	H7	108.705
F4	C2	F5	107.643	F4	C2	H8	108.017
F5	C2	H8	108.017	H6	C1	H7	110.026

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.083
2	C	0.373
3	F	-0.269
4	F	-0.261
5	F	-0.261
6	H	0.175
7	H	0.175
8	H	0.151

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

	x	y	z	Total
	3.307	0.060	0.000	3.307
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.723	-0.403	0.000
y	-0.403	-29.538	0.000
z	0.000	0.000	-29.227

Traceless
	x	y	z
x	3.660	-0.403	0.000
y	-0.403	-2.064	0.000
z	0.000	0.000	-1.596

Polar
3z²-r²	-3.193
x²-y²	3.816
xy	-0.403
xz	0.000
yz	0.000

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

	x	y	z
x	4.371	-0.014	0.000
y	-0.014	4.426	0.000
z	0.000	0.000	4.365

<r²> (average value of r²) Å²

<r²>	105.958
(<r²>)^1/2	10.294

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

using model chemistry: PBEPBEultrafine/6-31+G**

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: PBEPBEultrafine/6-31+G**

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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