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/STO-3G

	hartrees
Energy at 0K	-372.115118
Energy at 298.15K
HF Energy	-372.115118
Nuclear repulsion energy	181.540098

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/STO-3G

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	3215	3215	19.76	32.38	0.75	0.86
2	A	3112	3112	18.52	41.50	0.14	0.24
3	A	3015	3015	43.90	46.75	0.35	0.52
4	A	1603	1603	0.54	11.74	0.75	0.86
5	A	1451	1451	5.83	4.54	0.67	0.80
6	A	1420	1420	39.05	8.01	0.74	0.85
7	A	1344	1344	39.88	4.70	0.74	0.85
8	A	1271	1271	7.04	7.67	0.75	0.86
9	A	1169	1169	28.97	4.36	0.75	0.86
10	A	1168	1168	42.82	1.16	0.55	0.71
11	A	1124	1124	21.95	4.01	0.44	0.62
12	A	1027	1027	15.53	5.53	0.58	0.74
13	A	853	853	1.80	8.41	0.31	0.47
14	A	536	536	2.35	2.12	0.41	0.58
15	A	420	420	5.33	0.79	0.75	0.86
16	A	374	374	1.42	2.77	0.53	0.70
17	A	215	215	1.56	0.18	0.59	0.75
18	A	52	52	1.77	0.06	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11684.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11684.0 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 B97D3/STO-3G

A	B	C
0.27672	0.10678	0.08316

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

Geometric Data calculated at B97D3/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.874	-0.552	-0.328
C2	0.514	0.021	0.323
F3	-1.999	0.123	0.186
F4	1.582	-0.851	0.010
F5	0.806	1.305	-0.184
H6	-0.805	-0.436	-1.446
H7	-0.921	-1.654	-0.095
H8	0.382	0.080	1.458

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.6374	1.4086	2.4972	2.5083	1.1262	1.1272	2.2734
C2	1.6374		2.5189	1.4133	1.4105	2.2544	2.2451	1.1438
F3	1.4086	2.5189		3.7146	3.0658	2.0979	2.0976	2.6999
F4	2.4972	1.4133	3.7146		2.2989	2.8269	2.6301	2.0975
F5	2.5083	1.4105	3.0658	2.2989		2.6873	3.4267	2.0918
H6	1.1262	2.2544	2.0979	2.8269	2.6873		1.8221	3.1799
H7	1.1272	2.2451	2.0976	2.6301	3.4267	1.8221		2.6677
H8	2.2734	1.1438	2.6999	2.0975	2.0918	3.1799	2.6677

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	109.663	C1	C2	F5	110.540
C1	C2	H8	108.342	C2	C1	F3	111.348
C2	C1	H6	107.885	C2	C1	H7	107.148
F3	C1	H6	111.223	F3	C1	H7	111.135
F4	C2	F5	109.000	F4	C2	H8	109.777
F5	C2	H8	109.508	H6	C1	H7	107.918

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.044
2	C	0.126
3	F	-0.091
4	F	-0.094
5	F	-0.093
6	H	0.070
7	H	0.069
8	H	0.059

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

	x	y	z	Total
	-0.144	-0.625	0.103	0.649
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.646	0.730	0.653
y	0.730	-24.549	0.240
z	0.653	0.240	-22.936

Traceless
	x	y	z
x	-2.904	0.730	0.653
y	0.730	0.242	0.240
z	0.653	0.240	2.662

Polar
3z²-r²	5.324
x²-y²	-2.098
xy	0.730
xz	0.653
yz	0.240

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

	x	y	z
x	2.430	-0.117	-0.078
y	-0.117	2.213	0.023
z	-0.078	0.023	1.861

<r²> (average value of r²) Å²

<r²>	120.414
(<r²>)^1/2	10.973

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at B97D3/STO-3G

	hartrees
Energy at 0K	-372.114401
Energy at 298.15K
HF Energy	-372.114401
Nuclear repulsion energy	183.937543

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/STO-3G

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'	3105	3105	20.87	45.77	0.12	0.22
2	A'	2992	2992	48.32	47.34	0.37	0.54
3	A'	1604	1604	1.86	11.45	0.75	0.86
4	A'	1446	1446	28.19	5.78	0.75	0.86
5	A'	1355	1355	22.21	4.95	0.75	0.86
6	A'	1170	1170	24.38	2.82	0.69	0.81
7	A'	1129	1129	22.17	3.16	0.61	0.76
8	A'	797	797	6.59	10.91	0.25	0.40
9	A'	702	702	10.94	3.68	0.49	0.66
10	A'	462	462	5.05	2.07	0.73	0.85
11	A'	195	195	0.43	0.50	0.55	0.71
12	A"	3204	3204	19.41	36.38	0.75	0.86
13	A"	1425	1425	52.45	1.55	0.75	0.86
14	A"	1278	1278	3.52	15.90	0.75	0.86
15	A"	1171	1171	31.28	0.95	0.75	0.86
16	A"	951	951	9.99	4.40	0.75	0.86
17	A"	314	314	0.02	0.46	0.75	0.86
18	A"	60	60	0.57	0.14	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11679.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11679.5 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 B97D3/STO-3G

A	B	C
0.22981	0.12204	0.10015

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

Geometric Data calculated at B97D3/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.742	-0.916	0.000
C2	0.356	0.674	0.000
F3	-0.396	-1.745	0.000
F4	-0.396	1.005	1.148
F5	-0.396	1.005	-1.148
H6	1.380	-1.100	-0.910
H7	1.380	-1.100	0.910
H8	1.338	1.264	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.6357	1.4075	2.5102	2.5102	1.1273	1.1273	2.2592
C2	1.6357		2.5329	1.4117	1.4117	2.2420	2.2420	1.1454
F3	1.4075	2.5329		2.9801	2.9801	2.0972	2.0972	3.4721
F4	2.5102	1.4117	2.9801		2.2966	3.4388	2.7647	2.0953
F5	2.5102	1.4117	2.9801	2.2966		2.7647	3.4388	2.0953
H6	1.1273	2.2420	2.0972	3.4388	2.7647		1.8207	2.5335
H7	1.1273	2.2420	2.0972	2.7647	3.4388	1.8207		2.5335
H8	2.2592	1.1454	3.4721	2.0953	2.0953	2.5335	2.5335

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	110.702	C1	C2	F5	110.702
C1	C2	H8	107.336	C2	C1	F3	112.458
C2	C1	H6	107.032	C2	C1	H7	107.032
F3	C1	H6	111.178	F3	C1	H7	111.178
F4	C2	F5	108.863	F4	C2	H8	109.610
F5	C2	H8	109.610	H6	C1	H7	107.709

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.042
2	C	0.127
3	F	-0.090
4	F	-0.093
5	F	-0.093
6	H	0.068
7	H	0.068
8	H	0.055

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

	x	y	z	Total
	1.455	0.032	0.000	1.455
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.030	-0.146	0.000
y	-0.146	-25.134	0.000
z	0.000	0.000	-24.834

Traceless
	x	y	z
x	1.954	-0.146	0.000
y	-0.146	-1.202	0.000
z	0.000	0.000	-0.752

Polar
3z²-r²	-1.504
x²-y²	2.104
xy	-0.146
xz	0.000
yz	0.000

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

	x	y	z
x	2.146	0.015	0.000
y	0.015	2.217	0.000
z	0.000	0.000	2.147

<r²> (average value of r²) Å²

<r²>	111.837
(<r²>)^1/2	10.575

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

using model chemistry: B97D3/STO-3G

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/STO-3G

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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