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 B97D3/Def2TZVPP

	hartrees
Energy at 0K	-377.510193
Energy at 298.15K
HF Energy	-377.510193
Nuclear repulsion energy	189.124746

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 B97D3/Def2TZVPP

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	3060	3018	27.66	38.41	0.72	0.84
2	A	3016	2974	31.09	94.57	0.32	0.48
3	A	2998	2957	18.99	137.16	0.06	0.12
4	A	1461	1441	3.74	5.13	0.71	0.83
5	A	1407	1388	9.61	2.34	0.53	0.69
6	A	1362	1344	15.69	3.44	0.74	0.85
7	A	1311	1293	11.59	2.18	0.75	0.86
8	A	1238	1221	9.26	5.57	0.72	0.84
9	A	1109	1094	72.01	3.19	0.43	0.60
10	A	1096	1081	20.21	2.34	0.63	0.77
11	A	1050	1035	268.64	0.16	0.65	0.79
12	A	1034	1020	26.63	5.76	0.50	0.67
13	A	874	862	42.45	4.47	0.32	0.49
14	A	559	551	3.03	2.15	0.33	0.50
15	A	465	459	17.65	0.76	0.73	0.85
16	A	412	406	3.90	1.65	0.50	0.67
17	A	240	237	7.18	0.09	0.61	0.76
18	A	115	114	7.42	0.04	0.64	0.78

Unscaled Zero Point Vibrational Energy (zpe) 11404.1 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 11247.8 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 B97D3/Def2TZVPP

A	B	C
0.29754	0.11890	0.09168

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

Geometric Data calculated at B97D3/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.782	-0.586	-0.290
C2	0.470	0.021	0.327
F3	-1.900	0.110	0.156
F4	1.541	-0.776	-0.005
F5	0.698	1.271	-0.182
H6	-0.727	-0.518	-1.383
H7	-0.871	-1.633	0.021
H8	0.419	0.104	1.419

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5220	1.3904	2.3483	2.3781	1.0957	1.0959	2.2009
C2	1.5220		2.3775	1.3759	1.3695	2.1551	2.1511	1.0969
F3	1.3904	2.3775		3.5569	2.8662	2.0337	2.0285	2.6414
F4	2.3483	1.3759	3.5569		2.2215	2.6663	2.5600	2.0154
F5	2.3781	1.3695	2.8662	2.2215		2.5838	3.3080	2.0010
H6	1.0957	2.1551	2.0337	2.6663	2.5838		1.7986	3.0907
H7	1.0959	2.1511	2.0285	2.5600	3.3080	1.7986		2.5768
H8	2.2009	1.0969	2.6414	2.0154	2.0010	3.0907	2.5768

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	108.152	C1	C2	F5	110.550
C1	C2	H8	113.366	C2	C1	F3	109.356
C2	C1	H6	109.755	C2	C1	H7	109.432
F3	C1	H6	109.200	F3	C1	H7	108.768
F4	C2	F5	108.035	F4	C2	H8	108.658
F5	C2	H8	107.939	H6	C1	H7	110.310

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.128
2	C	0.294
3	F	-0.217
4	F	-0.190
5	F	-0.182
6	H	0.063
7	H	0.058
8	H	0.046

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

	x	y	z	Total
	-0.279	-1.385	0.325	1.450
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.209	1.563	1.431
y	1.563	-27.875	0.508
z	1.431	0.508	-24.932

Traceless
	x	y	z
x	-5.805	1.563	1.431
y	1.563	0.695	0.508
z	1.431	0.508	5.110

Polar
3z²-r²	10.220
x²-y²	-4.333
xy	1.563
xz	1.431
yz	0.508

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

	x	y	z
x	4.412	-0.044	0.002
y	-0.044	4.283	0.053
z	0.002	0.053	4.033

<r²> (average value of r²) Å²

<r²>	113.094
(<r²>)^1/2	10.635

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at B97D3/Def2TZVPP

	hartrees
Energy at 0K	-377.508277
Energy at 298.15K
HF Energy	-377.508277
Nuclear repulsion energy	191.672757

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 B97D3/Def2TZVPP

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'	2991	2950	60.08	164.70	0.01	0.02
2	A'	2975	2934	12.91	54.02	0.71	0.83
3	A'	1456	1436	5.12	5.04	0.71	0.83
4	A'	1391	1372	6.42	1.48	0.40	0.57
5	A'	1373	1354	29.09	4.05	0.52	0.69
6	A'	1135	1119	125.82	3.11	0.24	0.39
7	A'	1058	1043	30.61	3.22	0.74	0.85
8	A'	835	824	32.02	6.20	0.15	0.27
9	A'	739	729	48.14	3.03	0.49	0.65
10	A'	501	494	9.67	1.42	0.75	0.85
11	A'	232	229	1.52	0.24	0.49	0.65
12	A"	3039	2997	22.13	56.32	0.75	0.86
13	A"	1348	1330	17.62	1.44	0.75	0.86
14	A"	1253	1236	12.46	9.96	0.75	0.86
15	A"	1085	1071	102.28	0.97	0.75	0.86
16	A"	915	902	93.14	2.85	0.75	0.86
17	A"	363	358	0.36	0.30	0.75	0.86
18	A"	115	114	1.77	0.08	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11400.5 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 11244.3 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 B97D3/Def2TZVPP

A	B	C
0.24440	0.13583	0.11117

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

Geometric Data calculated at B97D3/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.736	-0.842	0.000
C2	0.357	0.631	0.000
F3	-0.388	-1.651	0.000
F4	-0.388	0.943	1.108
F5	-0.388	0.943	-1.108
H6	1.329	-1.057	-0.898
H7	1.329	-1.057	0.898
H8	1.254	1.267	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5205	1.3845	2.3823	2.3823	1.0972	1.0972	2.1715
C2	1.5205		2.3996	1.3706	1.3706	2.1447	2.1447	1.1002
F3	1.3845	2.3996		2.8202	2.8202	2.0262	2.0262	3.3478
F4	2.3823	1.3706	2.8202		2.2155	3.3119	2.6441	2.0069
F5	2.3823	1.3706	2.8202	2.2155		2.6441	3.3119	2.0069
H6	1.0972	2.1447	2.0262	3.3119	2.6441		1.7952	2.4924
H7	1.0972	2.1447	2.0262	2.6441	3.3119	1.7952		2.4924
H8	2.1715	1.1002	3.3478	2.0069	2.0069	2.4924	2.4924

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	110.863	C1	C2	F5	110.863
C1	C2	H8	110.888	C2	C1	F3	111.294
C2	C1	H6	108.955	C2	C1	H7	108.955
F3	C1	H6	108.915	F3	C1	H7	108.915
F4	C2	F5	107.841	F4	C2	H8	108.133
F5	C2	H8	108.133	H6	C1	H7	109.794

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.126
2	C	0.315
3	F	-0.208
4	F	-0.184
5	F	-0.184
6	H	0.054
7	H	0.054
8	H	0.028

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

	x	y	z	Total
	2.987	0.036	0.000	2.987
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.355	-0.343	0.000
y	-0.343	-28.865	0.000
z	0.000	0.000	-28.526

Traceless
	x	y	z
x	3.340	-0.343	0.000
y	-0.343	-1.924	0.000
z	0.000	0.000	-1.416

Polar
3z²-r²	-2.832
x²-y²	3.510
xy	-0.343
xz	0.000
yz	0.000

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

	x	y	z
x	4.251	-0.018	0.000
y	-0.018	4.315	0.000
z	0.000	0.000	4.213

<r²> (average value of r²) Å²

<r²>	105.106
(<r²>)^1/2	10.252

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

using model chemistry: B97D3/Def2TZVPP

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CHF2CH2F (Ethane, 1,1,2-trifluoro)

using model chemistry: B97D3/Def2TZVPP

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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