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/Def2TZVPP

	hartrees
Energy at 0K	-377.597472
Energy at 298.15K
HF Energy	-377.597472
Nuclear repulsion energy	191.090865

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/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	3143	3002	19.14	36.07	0.70	0.83
2	A	3099	2961	25.33	85.77	0.30	0.46
3	A	3078	2940	15.28	123.40	0.06	0.12
4	A	1502	1435	5.51	4.59	0.74	0.85
5	A	1466	1401	13.34	1.84	0.46	0.63
6	A	1409	1346	18.54	2.90	0.74	0.85
7	A	1355	1294	12.98	1.80	0.75	0.86
8	A	1280	1222	13.82	5.12	0.71	0.83
9	A	1173	1120	93.01	3.85	0.62	0.76
10	A	1141	1090	11.52	2.19	0.53	0.70
11	A	1126	1075	272.08	0.21	0.30	0.46
12	A	1106	1056	25.48	5.36	0.45	0.62
13	A	917	876	33.70	4.15	0.30	0.46
14	A	586	560	3.85	1.81	0.33	0.50
15	A	484	462	19.22	0.62	0.73	0.85
16	A	432	412	4.63	1.44	0.49	0.66
17	A	250	239	7.92	0.07	0.59	0.74
18	A	121	115	8.10	0.03	0.68	0.81

Unscaled Zero Point Vibrational Energy (zpe) 11833.1 cm^-1
Scaled (by 0.9552) Zero Point Vibrational Energy (zpe) 11303.0 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 wB97X-D/Def2TZVPP

A	B	C
0.30475	0.12120	0.09363

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

Geometric Data calculated at wB97X-D/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.780	-0.581	-0.287
C2	0.468	0.020	0.325
F3	-1.880	0.114	0.154
F4	1.524	-0.767	-0.005
F5	0.696	1.253	-0.181
H6	-0.723	-0.514	-1.374
H7	-0.869	-1.623	0.022
H8	0.413	0.102	1.412

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5133	1.3738	2.3281	2.3561	1.0911	1.0907	2.1852
C2	1.5133		2.3558	1.3576	1.3525	2.1419	2.1394	1.0921
F3	1.3738	2.3558		3.5195	2.8365	2.0173	2.0136	2.6157
F4	2.3281	1.3576	3.5195		2.1908	2.6431	2.5415	1.9992
F5	2.3561	1.3525	2.8365	2.1908		2.5609	3.2806	1.9859
H6	1.0911	2.1419	2.0173	2.6431	2.5609		1.7894	3.0714
H7	1.0907	2.1394	2.0136	2.5415	3.2806	1.7894		2.5595
H8	2.1852	1.0921	2.6157	1.9992	1.9859	3.0714	2.5595

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	108.246	C1	C2	F5	110.476
C1	C2	H8	113.019	C2	C1	F3	109.271
C2	C1	H6	109.589	C2	C1	H7	109.412
F3	C1	H6	109.317	F3	C1	H7	109.035
F4	C2	F5	107.875	F4	C2	H8	108.910
F5	C2	H8	108.183	H6	C1	H7	110.198

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.109
2	C	0.309
3	F	-0.230
4	F	-0.208
5	F	-0.201
6	H	0.080
7	H	0.074
8	H	0.067

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

	x	y	z	Total
	-0.293	-1.439	0.353	1.511
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.191	1.640	1.498
y	1.640	-27.782	0.518
z	1.498	0.518	-24.714

Traceless
	x	y	z
x	-5.943	1.640	1.498
y	1.640	0.671	0.518
z	1.498	0.518	5.272

Polar
3z²-r²	10.545
x²-y²	-4.409
xy	1.640
xz	1.498
yz	0.518

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

	x	y	z
x	4.157	-0.051	-0.015
y	-0.051	4.064	0.043
z	-0.015	0.043	3.854

<r²> (average value of r²) Å²

<r²>	111.105
(<r²>)^1/2	10.541

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at wB97X-D/Def2TZVPP

	hartrees
Energy at 0K	-377.595540
Energy at 298.15K
HF Energy	-377.595540
Nuclear repulsion energy	193.719561

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/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'	3076	2939	54.85	151.58	0.02	0.04
2	A'	3063	2926	2.90	47.49	0.67	0.80
3	A'	1497	1430	7.41	4.22	0.74	0.85
4	A'	1444	1379	18.71	2.39	0.33	0.49
5	A'	1423	1360	21.39	1.98	0.67	0.80
6	A'	1202	1148	130.76	3.42	0.30	0.46
7	A'	1122	1072	30.42	3.28	0.75	0.86
8	A'	879	840	31.65	6.08	0.14	0.25
9	A'	770	735	50.68	2.49	0.50	0.67
10	A'	524	501	11.99	1.23	0.75	0.85
11	A'	239	228	1.71	0.20	0.47	0.64
12	A"	3127	2987	15.27	49.86	0.75	0.86
13	A"	1400	1337	23.69	1.22	0.75	0.86
14	A"	1297	1239	19.43	9.05	0.75	0.86
15	A"	1151	1099	122.48	1.18	0.75	0.86
16	A"	964	921	66.59	2.41	0.75	0.86
17	A"	375	358	0.29	0.24	0.75	0.86
18	A"	118	113	2.01	0.07	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11835.5 cm^-1
Scaled (by 0.9552) Zero Point Vibrational Energy (zpe) 11305.3 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 wB97X-D/Def2TZVPP

A	B	C
0.24999	0.13874	0.11383

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

Geometric Data calculated at wB97X-D/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.731	-0.837	0.000
C2	0.353	0.627	0.000
F3	-0.385	-1.630	0.000
F4	-0.385	0.932	1.093
F5	-0.385	0.932	-1.093
H6	1.321	-1.052	-0.893
H7	1.321	-1.052	0.893
H8	1.246	1.260	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5117	1.3689	2.3595	2.3595	1.0919	1.0919	2.1590
C2	1.5117		2.3743	1.3536	1.3536	2.1336	2.1336	1.0945
F3	1.3689	2.3743		2.7849	2.7849	2.0106	2.0106	3.3181
F4	2.3595	1.3536	2.7849		2.1862	3.2846	2.6236	1.9906
F5	2.3595	1.3536	2.7849	2.1862		2.6236	3.2846	1.9906
H6	1.0919	2.1336	2.0106	3.2846	2.6236		1.7863	2.4791
H7	1.0919	2.1336	2.0106	2.6236	3.2846	1.7863		2.4791
H8	2.1590	1.0945	3.3181	1.9906	1.9906	2.4791	2.4791

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	110.744	C1	C2	F5	110.744
C1	C2	H8	110.854	C2	C1	F3	110.924
C2	C1	H6	108.999	C2	C1	H7	108.999
F3	C1	H6	109.066	F3	C1	H7	109.066
F4	C2	F5	107.715	F4	C2	H8	108.337
F5	C2	H8	108.337	H6	C1	H7	109.775

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.107
2	C	0.327
3	F	-0.222
4	F	-0.202
5	F	-0.202
6	H	0.070
7	H	0.070
8	H	0.050

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

	x	y	z	Total
	3.112	0.055	0.000	3.113
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.183	-0.350	0.000
y	-0.350	-28.700	0.000
z	0.000	0.000	-28.431

Traceless
	x	y	z
x	3.383	-0.350	0.000
y	-0.350	-1.893	0.000
z	0.000	0.000	-1.490

Polar
3z²-r²	-2.980
x²-y²	3.518
xy	-0.350
xz	0.000
yz	0.000

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

	x	y	z
x	4.044	-0.010	0.000
y	-0.010	4.062	0.000
z	0.000	0.000	4.010

<r²> (average value of r²) Å²

<r²>	103.123
(<r²>)^1/2	10.155

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

using model chemistry: wB97X-D/Def2TZVPP

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/Def2TZVPP

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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