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 TPSSh/aug-cc-pVDZ

	hartrees
Energy at 0K	-377.587279
Energy at 298.15K
HF Energy	-377.587279
Nuclear repulsion energy	188.971670

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 TPSSh/aug-cc-pVDZ

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	3140	3037	19.97	33.89	0.70	0.82
2	A	3106	3004	18.44	104.19	0.26	0.42
3	A	3069	2968	18.04	125.22	0.06	0.11
4	A	1479	1431	5.59	4.01	0.74	0.85
5	A	1426	1379	10.04	1.60	0.59	0.74
6	A	1364	1320	13.76	2.40	0.74	0.85
7	A	1311	1268	9.59	1.44	0.75	0.86
8	A	1242	1202	10.79	3.72	0.67	0.80
9	A	1134	1097	66.10	4.14	0.71	0.83
10	A	1116	1080	21.81	2.14	0.10	0.18
11	A	1063	1029	281.04	0.06	0.74	0.85
12	A	1044	1010	16.70	8.02	0.40	0.57
13	A	889	860	43.57	4.89	0.25	0.41
14	A	553	535	3.19	2.14	0.25	0.40
15	A	456	441	18.25	0.61	0.72	0.84
16	A	408	395	5.65	1.38	0.44	0.61
17	A	231	224	8.36	0.07	0.55	0.71
18	A	108	105	8.15	0.05	0.71	0.83

Unscaled Zero Point Vibrational Energy (zpe) 11570.0 cm^-1
Scaled (by 0.9673) Zero Point Vibrational Energy (zpe) 11191.7 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 TPSSh/aug-cc-pVDZ

A	B	C
0.29703	0.11907	0.09188

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

Geometric Data calculated at TPSSh/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.775	-0.592	-0.296
C2	0.462	0.019	0.333
F3	-1.898	0.109	0.157
F4	1.544	-0.772	-0.004
F5	0.694	1.271	-0.184
H6	-0.727	-0.508	-1.389
H7	-0.873	-1.640	0.015
H8	0.418	0.106	1.426

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5168	1.3986	2.3442	2.3754	1.0975	1.0978	2.2079
C2	1.5168		2.3682	1.3815	1.3742	2.1583	2.1533	1.0975
F3	1.3986	2.3682		3.5558	2.8606	2.0354	2.0319	2.6398
F4	2.3442	1.3815	3.5558		2.2203	2.6729	2.5678	2.0208
F5	2.3754	1.3742	2.8606	2.2203		2.5766	3.3122	2.0065
H6	1.0975	2.1583	2.0354	2.6729	2.5766		1.8097	3.1004
H7	1.0978	2.1533	2.0319	2.5678	3.3122	1.8097		2.5890
H8	2.2079	1.0975	2.6398	2.0208	2.0065	3.1004	2.5890

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	107.871	C1	C2	F5	110.405
C1	C2	H8	114.287	C2	C1	F3	108.577
C2	C1	H6	110.266	C2	C1	H7	109.851
F3	C1	H6	108.665	F3	C1	H7	108.368
F4	C2	F5	107.364	F4	C2	H8	108.669
F5	C2	H8	108.020	H6	C1	H7	111.050

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.744
2	C	1.161
3	F	-0.429
4	F	-0.442
5	F	-0.434
6	H	-0.164
7	H	-0.151
8	H	-0.285

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

	x	y	z	Total
	-0.311	-1.500	0.367	1.575
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	4.802	-0.068	-0.026
y	-0.068	4.601	0.060
z	-0.026	0.060	4.282

<r²> (average value of r²) Å²

<r²>	113.222
(<r²>)^1/2	10.641

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at TPSSh/aug-cc-pVDZ

	hartrees
Energy at 0K	-377.585137
Energy at 298.15K
HF Energy	-377.585137
Nuclear repulsion energy	191.754973

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 TPSSh/aug-cc-pVDZ

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'	3074	2974	49.96	138.23	0.07	0.14
2	A'	3054	2954	7.83	83.48	0.19	0.32
3	A'	1473	1425	6.36	3.90	0.73	0.85
4	A'	1406	1360	11.96	2.10	0.37	0.54
5	A'	1382	1337	20.48	1.81	0.63	0.77
6	A'	1159	1121	115.48	4.24	0.18	0.31
7	A'	1071	1036	30.28	3.62	0.75	0.85
8	A'	859	831	32.13	8.32	0.10	0.18
9	A'	738	714	51.12	2.55	0.46	0.63
10	A'	492	476	10.94	1.15	0.74	0.85
11	A'	221	214	1.45	0.20	0.39	0.56
12	A"	3118	3016	16.60	53.20	0.75	0.86
13	A"	1352	1308	17.05	1.08	0.75	0.86
14	A"	1259	1217	16.14	6.80	0.75	0.86
15	A"	1100	1064	108.78	1.39	0.75	0.86
16	A"	927	897	84.91	2.71	0.75	0.86
17	A"	354	342	0.41	0.25	0.75	0.86
18	A"	107	104	1.90	0.10	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11572.6 cm^-1
Scaled (by 0.9673) Zero Point Vibrational Energy (zpe) 11194.2 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 TPSSh/aug-cc-pVDZ

A	B	C
0.24284	0.13713	0.11238

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

Geometric Data calculated at TPSSh/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.747	-0.837	0.000
C2	0.365	0.630	0.000
F3	-0.392	-1.636	0.000
F4	-0.392	0.933	1.107
F5	-0.392	0.933	-1.107
H6	1.331	-1.063	-0.903
H7	1.331	-1.063	0.903
H8	1.249	1.285	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5159	1.3914	2.3788	2.3788	1.0990	1.0990	2.1806
C2	1.5159		2.3888	1.3755	1.3755	2.1486	2.1486	1.1003
F3	1.3914	2.3888		2.7975	2.7975	2.0280	2.0280	3.3503
F4	2.3788	1.3755	2.7975		2.2149	3.3165	2.6455	2.0110
F5	2.3788	1.3755	2.7975	2.2149		2.6455	3.3165	2.0110
H6	1.0990	2.1486	2.0280	3.3165	2.6455		1.8061	2.5174
H7	1.0990	2.1486	2.0280	2.6455	3.3165	1.8061		2.5174
H8	2.1806	1.1003	3.3503	2.0110	2.0110	2.5174	2.5174

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	110.621	C1	C2	F5	110.621
C1	C2	H8	111.937	C2	C1	F3	110.432
C2	C1	H6	109.470	C2	C1	H7	109.470
F3	C1	H6	108.475	F3	C1	H7	108.475
F4	C2	F5	107.248	F4	C2	H8	108.124
F5	C2	H8	108.124	H6	C1	H7	110.506

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.756
2	C	1.192
3	F	-0.432
4	F	-0.444
5	F	-0.444
6	H	-0.177
7	H	-0.177
8	H	-0.275

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

	x	y	z	Total
	3.262	0.055	0.000	3.262
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	4.561	-0.027	0.000
y	-0.027	4.653	0.000
z	0.000	0.000	4.508

<r²> (average value of r²) Å²

<r²>	104.759
(<r²>)^1/2	10.235

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

using model chemistry: TPSSh/aug-cc-pVDZ

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: TPSSh/aug-cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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