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 wB97X-D/6-31G(2df,p)

	hartrees
Energy at 0K	-377.442287
Energy at 298.15K
HF Energy	-377.442287
Nuclear repulsion energy	191.805759

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 wB97X-D/6-31G(2df,p)

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	3125	3125	30.87	40.24	0.72	0.84
2	A	3070	3070	39.81	71.17	0.35	0.52
3	A	3059	3059	16.62	109.81	0.09	0.16
4	A	1510	1510	2.45	7.13	0.72	0.84
5	A	1475	1475	15.17	2.71	0.65	0.79
6	A	1432	1432	23.79	3.63	0.75	0.85
7	A	1365	1365	19.74	2.48	0.75	0.86
8	A	1283	1283	13.67	7.24	0.72	0.84
9	A	1193	1193	90.13	3.91	0.63	0.77
10	A	1164	1164	208.68	1.01	0.61	0.76
11	A	1149	1149	15.32	3.52	0.73	0.84
12	A	1135	1135	21.58	3.96	0.28	0.44
13	A	923	923	23.81	4.81	0.31	0.47
14	A	591	591	3.66	1.59	0.34	0.50
15	A	483	483	15.78	0.58	0.73	0.85
16	A	433	433	4.77	1.32	0.48	0.65
17	A	242	242	6.64	0.04	0.54	0.70
18	A	120	120	6.26	0.01	0.63	0.77

Unscaled Zero Point Vibrational Energy (zpe) 11875.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11875.9 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 wB97X-D/6-31G(2df,p)

A	B	C
0.30732	0.12254	0.09452

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

Geometric Data calculated at wB97X-D/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.778	-0.595	-0.271
C2	0.474	0.021	0.326
F3	-1.867	0.114	0.145
F4	1.529	-0.749	-0.012
F5	0.668	1.252	-0.182
H6	-0.706	-0.562	-1.364
H7	-0.864	-1.635	0.061
H8	0.419	0.099	1.419

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5174	1.3640	2.3263	2.3473	1.0954	1.0949	2.1841
C2	1.5174		2.3490	1.3495	1.3452	2.1418	2.1451	1.0969
F3	1.3640	2.3490		3.5068	2.7977	2.0197	2.0173	2.6169
F4	2.3263	1.3495	3.5068		2.1846	2.6184	2.5524	1.9995
F5	2.3473	1.3452	2.7977	2.1846		2.5644	3.2769	1.9881
H6	1.0954	2.1418	2.0197	2.6184	2.5644		1.7902	3.0734
H7	1.0949	2.1451	2.0173	2.5524	3.2769	1.7902		2.5486
H8	2.1841	1.0969	2.6169	1.9995	1.9881	3.0734	2.5486

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	108.324	C1	C2	F5	110.020
C1	C2	H8	112.322	C2	C1	F3	109.102
C2	C1	H6	109.041	C2	C1	H7	109.337
F3	C1	H6	109.933	F3	C1	H7	109.770
F4	C2	F5	108.329	F4	C2	H8	109.194
F5	C2	H8	108.572	H6	C1	H7	109.639

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.131
2	C	0.137
3	F	-0.158
4	F	-0.128
5	F	-0.125
6	H	0.148
7	H	0.139
8	H	0.118

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

	x	y	z	Total
	-0.206	-1.299	0.340	1.358
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.918	1.446	1.241
y	1.446	-27.043	0.425
z	1.241	0.425	-24.344

Traceless
	x	y	z
x	-5.225	1.446	1.241
y	1.446	0.588	0.425
z	1.241	0.425	4.636

Polar
3z²-r²	9.273
x²-y²	-3.875
xy	1.446
xz	1.241
yz	0.425

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

	x	y	z
x	3.854	0.009	0.028
y	0.009	3.818	0.036
z	0.028	0.036	3.740

<r²> (average value of r²) Å²

<r²>	109.778
(<r²>)^1/2	10.477

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at wB97X-D/6-31G(2df,p)

	hartrees
Energy at 0K	-377.440544
Energy at 298.15K
HF Energy	-377.440544
Nuclear repulsion energy	194.595259

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 wB97X-D/6-31G(2df,p)

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'	3056	3056	56.88	121.06	0.02	0.04
2	A'	3039	3039	21.15	48.85	0.72	0.83
3	A'	1506	1506	4.96	6.31	0.72	0.84
4	A'	1453	1453	22.93	2.14	0.44	0.62
5	A'	1432	1432	24.05	3.73	0.70	0.82
6	A'	1215	1215	118.05	4.17	0.34	0.51
7	A'	1143	1143	19.73	2.69	0.75	0.86
8	A'	886	886	26.45	6.97	0.19	0.32
9	A'	777	777	43.50	2.41	0.46	0.63
10	A'	529	529	10.96	1.19	0.75	0.86
11	A'	234	234	1.49	0.10	0.35	0.52
12	A"	3111	3111	26.22	51.44	0.75	0.86
13	A"	1427	1427	29.89	1.56	0.75	0.86
14	A"	1299	1299	18.42	12.40	0.75	0.86
15	A"	1178	1178	98.95	0.87	0.75	0.86
16	A"	978	978	46.91	2.97	0.75	0.86
17	A"	373	373	0.18	0.13	0.75	0.86
18	A"	112	112	1.72	0.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11872.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11872.6 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 wB97X-D/6-31G(2df,p)

A	B	C
0.25069	0.14106	0.11574

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

Geometric Data calculated at wB97X-D/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.734	-0.836	0.000
C2	0.352	0.631	0.000
F3	-0.386	-1.609	0.000
F4	-0.386	0.919	1.089
F5	-0.386	0.919	-1.089
H6	1.331	-1.049	-0.894
H7	1.331	-1.049	0.894
H8	1.246	1.269	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5161	1.3609	2.3494	2.3494	1.0960	1.0960	2.1664
C2	1.5161		2.3581	1.3466	1.3466	2.1407	2.1407	1.0990
F3	1.3609	2.3581		2.7521	2.7521	2.0153	2.0153	3.3086
F4	2.3494	1.3466	2.7521		2.1785	3.2794	2.6191	1.9936
F5	2.3494	1.3466	2.7521	2.1785		2.6191	3.2794	1.9936
H6	1.0960	2.1407	2.0153	3.2794	2.6191		1.7878	2.4861
H7	1.0960	2.1407	2.0153	2.6191	3.2794	1.7878		2.4861
H8	2.1664	1.0990	3.3086	1.9936	1.9936	2.4861	2.4861

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	110.171	C1	C2	F5	110.171
C1	C2	H8	110.870	C2	C1	F3	109.985
C2	C1	H6	109.015	C2	C1	H7	109.015
F3	C1	H6	109.756	F3	C1	H7	109.756
F4	C2	F5	107.981	F4	C2	H8	108.789
F5	C2	H8	108.789	H6	C1	H7	109.294

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.125
2	C	0.160
3	F	-0.155
4	F	-0.129
5	F	-0.129
6	H	0.138
7	H	0.138
8	H	0.103

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

	x	y	z	Total
	2.753	0.074	0.000	2.754
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.721	-0.327	0.000
y	-0.327	-27.920	0.000
z	0.000	0.000	-27.653

Traceless
	x	y	z
x	3.066	-0.327	0.000
y	-0.327	-1.733	0.000
z	0.000	0.000	-1.333

Polar
3z²-r²	-2.666
x²-y²	3.199
xy	-0.327
xz	0.000
yz	0.000

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

	x	y	z
x	3.808	-0.006	0.000
y	-0.006	3.871	0.000
z	0.000	0.000	3.794

<r²> (average value of r²) Å²

<r²>	101.645
(<r²>)^1/2	10.082

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

using model chemistry: wB97X-D/6-31G(2df,p)

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: wB97X-D/6-31G(2df,p)

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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