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 B1B95/Def2TZVPP

	hartrees
Energy at 0K	-377.596047
Energy at 298.15K
HF Energy	-377.596047
Nuclear repulsion energy	191.629282

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 B1B95/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	3149	3149	19.60	36.23	0.69	0.82
2	A	3106	3106	25.42	85.74	0.31	0.48
3	A	3085	3085	14.72	129.36	0.06	0.12
4	A	1495	1495	5.00	4.71	0.73	0.85
5	A	1460	1460	15.30	1.95	0.48	0.65
6	A	1402	1402	18.46	3.03	0.74	0.85
7	A	1345	1345	13.77	1.84	0.75	0.86
8	A	1273	1273	15.10	5.21	0.71	0.83
9	A	1176	1176	92.76	4.08	0.64	0.78
10	A	1140	1140	52.20	2.06	0.60	0.75
11	A	1135	1135	228.79	0.25	0.26	0.41
12	A	1112	1112	18.78	5.26	0.43	0.60
13	A	916	916	31.11	4.06	0.31	0.47
14	A	583	583	3.86	1.79	0.35	0.52
15	A	473	473	17.71	0.63	0.73	0.84
16	A	428	428	5.42	1.40	0.49	0.66
17	A	240	240	8.01	0.06	0.61	0.76
18	A	115	115	8.04	0.03	0.66	0.80

Unscaled Zero Point Vibrational Energy (zpe) 11816.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11816.3 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 B1B95/Def2TZVPP

A	B	C
0.30628	0.12205	0.09427

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

Geometric Data calculated at B1B95/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.774	-0.581	-0.286
C2	0.465	0.020	0.325
F3	-1.874	0.111	0.154
F4	1.521	-0.763	-0.005
F5	0.689	1.251	-0.181
H6	-0.714	-0.510	-1.371
H7	-0.862	-1.622	0.019
H8	0.410	0.102	1.410

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5065	1.3713	2.3196	2.3467	1.0887	1.0884	2.1790
C2	1.5065		2.3464	1.3553	1.3502	2.1327	2.1327	1.0897
F3	1.3713	2.3464		3.5088	2.8247	2.0139	2.0108	2.6068
F4	2.3196	1.3553	3.5088		2.1859	2.6317	2.5334	1.9963
F5	2.3467	1.3502	2.8247	2.1859		2.5472	3.2708	1.9824
H6	1.0887	2.1327	2.0139	2.6317	2.5472		1.7856	3.0621
H7	1.0884	2.1327	2.0108	2.5334	3.2708	1.7856		2.5549
H8	2.1790	1.0897	2.6068	1.9963	1.9824	3.0621	2.5549

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	108.187	C1	C2	F5	110.352
C1	C2	H8	113.164	C2	C1	F3	109.156
C2	C1	H6	109.480	C2	C1	H7	109.494
F3	C1	H6	109.360	F3	C1	H7	109.128
F4	C2	F5	107.794	F4	C2	H8	108.992
F5	C2	H8	108.212	H6	C1	H7	110.205

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.058
2	C	0.277
3	F	-0.220
4	F	-0.196
5	F	-0.189
6	H	0.100
7	H	0.092
8	H	0.079

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

	x	y	z	Total
	-0.294	-1.438	0.353	1.509
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.164	1.624	1.485
y	1.624	-27.779	0.520
z	1.485	0.520	-24.736

Traceless
	x	y	z
x	-5.907	1.624	1.485
y	1.624	0.671	0.520
z	1.485	0.520	5.236

Polar
3z²-r²	10.471
x²-y²	-4.385
xy	1.624
xz	1.485
yz	0.520

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

	x	y	z
x	4.152	-0.042	-0.005
y	-0.042	4.058	0.048
z	-0.005	0.048	3.858

<r²> (average value of r²) Å²

<r²>	110.493
(<r²>)^1/2	10.512

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at B1B95/Def2TZVPP

	hartrees
Energy at 0K	-377.594111
Energy at 298.15K
HF Energy	-377.594111
Nuclear repulsion energy	194.371381

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 B1B95/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'	3085	3085	56.22	151.01	0.02	0.04
2	A'	3071	3071	1.98	50.95	0.59	0.74
3	A'	1490	1490	6.80	4.42	0.73	0.84
4	A'	1438	1438	23.21	2.48	0.35	0.52
5	A'	1416	1416	19.81	1.80	0.69	0.81
6	A'	1205	1205	128.93	3.66	0.29	0.45
7	A'	1128	1128	29.19	3.20	0.75	0.85
8	A'	882	882	29.05	6.11	0.15	0.26
9	A'	768	768	49.81	2.39	0.52	0.68
10	A'	521	521	12.31	1.24	0.75	0.86
11	A'	230	230	1.71	0.17	0.49	0.66
12	A"	3133	3133	15.48	50.78	0.75	0.86
13	A"	1392	1392	25.07	1.16	0.75	0.86
14	A"	1290	1290	20.14	9.39	0.75	0.86
15	A"	1153	1153	123.84	1.25	0.75	0.86
16	A"	960	960	57.37	2.39	0.75	0.86
17	A"	366	366	0.28	0.22	0.75	0.86
18	A"	113	113	1.99	0.07	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11819.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11819.8 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 B1B95/Def2TZVPP

A	B	C
0.25069	0.14028	0.11509

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

Geometric Data calculated at B1B95/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.732	-0.832	0.000
C2	0.355	0.625	0.000
F3	-0.385	-1.618	0.000
F4	-0.385	0.924	1.090
F5	-0.385	0.924	-1.090
H6	1.321	-1.048	-0.891
H7	1.321	-1.048	0.891
H8	1.242	1.262	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5052	1.3664	2.3499	2.3499	1.0895	1.0895	2.1553
C2	1.5052		2.3620	1.3514	1.3514	2.1276	2.1276	1.0921
F3	1.3664	2.3620		2.7661	2.7661	2.0073	2.0073	3.3080
F4	2.3499	1.3514	2.7661		2.1808	3.2752	2.6152	1.9876
F5	2.3499	1.3514	2.7661	2.1808		2.6152	3.2752	1.9876
H6	1.0895	2.1276	2.0073	3.2752	2.6152		1.7826	2.4776
H7	1.0895	2.1276	2.0073	2.6152	3.2752	1.7826		2.4776
H8	2.1553	1.0921	3.3080	1.9876	1.9876	2.4776	2.4776

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	110.588	C1	C2	F5	110.588
C1	C2	H8	111.168	C2	C1	F3	110.587
C2	C1	H6	109.113	C2	C1	H7	109.113
F3	C1	H6	109.118	F3	C1	H7	109.118
F4	C2	F5	107.586	F4	C2	H8	108.398
F5	C2	H8	108.398	H6	C1	H7	109.781

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.059
2	C	0.297
3	F	-0.211
4	F	-0.190
5	F	-0.190
6	H	0.088
7	H	0.088
8	H	0.060

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

	x	y	z	Total
	3.113	0.051	0.000	3.113
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.201	-0.347	0.000
y	-0.347	-28.645	0.000
z	0.000	0.000	-28.437

Traceless
	x	y	z
x	3.339	-0.347	0.000
y	-0.347	-1.826	0.000
z	0.000	0.000	-1.513

Polar
3z²-r²	-3.027
x²-y²	3.443
xy	-0.347
xz	0.000
yz	0.000

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

	x	y	z
x	4.042	-0.013	0.000
y	-0.013	4.066	0.000
z	0.000	0.000	3.999

<r²> (average value of r²) Å²

<r²>	102.354
(<r²>)^1/2	10.117

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

using model chemistry: B1B95/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: B1B95/Def2TZVPP

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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