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 mPW1PW91/aug-cc-pVTZ

	hartrees
Energy at 0K	-377.598515
Energy at 298.15K
HF Energy	-377.598515
Nuclear repulsion energy	191.209696

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 mPW1PW91/aug-cc-pVTZ

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	3140	3009	16.74	33.07	0.68	0.81
2	A	3098	2968	22.52	83.67	0.28	0.44
3	A	3078	2949	14.83	133.38	0.05	0.10
4	A	1494	1431	6.11	3.80	0.73	0.84
5	A	1457	1396	13.25	1.32	0.55	0.71
6	A	1399	1340	16.70	2.24	0.74	0.85
7	A	1345	1289	10.75	1.39	0.75	0.86
8	A	1273	1220	14.53	3.43	0.67	0.80
9	A	1171	1122	90.23	3.90	0.53	0.69
10	A	1138	1090	8.05	1.97	0.47	0.64
11	A	1126	1079	276.67	0.12	0.46	0.63
12	A	1106	1059	20.23	6.41	0.38	0.55
13	A	914	876	31.64	4.28	0.24	0.38
14	A	584	559	3.51	1.84	0.24	0.39
15	A	477	457	18.10	0.51	0.73	0.85
16	A	429	411	5.00	1.34	0.39	0.56
17	A	244	234	7.77	0.07	0.50	0.67
18	A	116	112	7.98	0.04	0.71	0.83

Unscaled Zero Point Vibrational Energy (zpe) 11794.4 cm^-1
Scaled (by 0.9581) Zero Point Vibrational Energy (zpe) 11300.2 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 mPW1PW91/aug-cc-pVTZ

A	B	C
0.30500	0.12145	0.09379

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

Geometric Data calculated at mPW1PW91/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.777	-0.581	-0.286
C2	0.466	0.020	0.325
F3	-1.879	0.112	0.153
F4	1.523	-0.766	-0.005
F5	0.693	1.254	-0.181
H6	-0.719	-0.515	-1.373
H7	-0.866	-1.623	0.023
H8	0.413	0.103	1.412

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5095	1.3740	2.3244	2.3531	1.0907	1.0904	2.1832
C2	1.5095		2.3530	1.3578	1.3529	2.1382	2.1365	1.0917
F3	1.3740	2.3530		3.5172	2.8332	2.0165	2.0135	2.6151
F4	2.3244	1.3578	3.5172		2.1905	2.6382	2.5389	1.9992
F5	2.3531	1.3529	2.8332	2.1905		2.5573	3.2784	1.9851
H6	1.0907	2.1382	2.0165	2.6382	2.5573		1.7885	3.0690
H7	1.0904	2.1365	2.0135	2.5389	3.2784	1.7885		2.5584
H8	2.1832	1.0917	2.6151	1.9992	1.9851	3.0690	2.5584

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	108.209	C1	C2	F5	110.471
C1	C2	H8	113.161	C2	C1	F3	109.291
C2	C1	H6	109.589	C2	C1	H7	109.469
F3	C1	H6	109.264	F3	C1	H7	109.040
F4	C2	F5	107.818	F4	C2	H8	108.923
F5	C2	H8	108.119	H6	C1	H7	110.170

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.038
2	C	0.559
3	F	-0.413
4	F	-0.389
5	F	-0.379
6	H	0.201
7	H	0.226
8	H	0.232

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

	x	y	z	Total
	-0.300	-1.456	0.362	1.530
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.448	1.687	1.548
y	1.687	-28.008	0.512
z	1.548	0.512	-24.857

Traceless
	x	y	z
x	-6.016	1.687	1.548
y	1.687	0.645	0.512
z	1.548	0.512	5.371

Polar
3z²-r²	10.742
x²-y²	-4.440
xy	1.687
xz	1.548
yz	0.512

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

	x	y	z
x	4.631	-0.037	-0.005
y	-0.037	4.461	0.062
z	-0.005	0.062	4.218

<r²> (average value of r²) Å²

<r²>	111.077
(<r²>)^1/2	10.539

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at mPW1PW91/aug-cc-pVTZ

	hartrees
Energy at 0K	-377.596669
Energy at 298.15K
HF Energy	-377.596669
Nuclear repulsion energy	193.860895

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 mPW1PW91/aug-cc-pVTZ

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'	3077	2948	53.97	161.92	0.02	0.04
2	A'	3063	2934	1.09	45.22	0.61	0.76
3	A'	1488	1426	7.93	3.57	0.72	0.84
4	A'	1435	1375	17.77	1.73	0.33	0.50
5	A'	1414	1354	18.25	1.60	0.64	0.78
6	A'	1200	1149	125.96	4.05	0.15	0.26
7	A'	1122	1075	31.17	3.43	0.75	0.86
8	A'	878	842	28.40	7.24	0.11	0.20
9	A'	769	736	50.00	2.25	0.42	0.60
10	A'	522	500	11.99	0.98	0.75	0.85
11	A'	234	224	1.49	0.20	0.32	0.49
12	A"	3124	2993	13.04	47.22	0.75	0.86
13	A"	1388	1330	22.42	1.00	0.75	0.86
14	A"	1289	1235	20.40	6.28	0.75	0.86
15	A"	1146	1098	124.79	1.58	0.75	0.86
16	A"	958	918	60.33	2.00	0.75	0.86
17	A"	370	354	0.44	0.22	0.75	0.86
18	A"	116	111	1.96	0.07	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11795.3 cm^-1
Scaled (by 0.9581) Zero Point Vibrational Energy (zpe) 11301.1 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 mPW1PW91/aug-cc-pVTZ

A	B	C
0.25000	0.13917	0.11418

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

Geometric Data calculated at mPW1PW91/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.732	-0.834	0.000
C2	0.354	0.626	0.000
F3	-0.385	-1.626	0.000
F4	-0.385	0.930	1.093
F5	-0.385	0.930	-1.093
H6	1.321	-1.051	-0.893
H7	1.321	-1.051	0.893
H8	1.245	1.261	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5081	1.3692	2.3565	2.3565	1.0915	1.0915	2.1573
C2	1.5081		2.3705	1.3540	1.3540	2.1313	2.1313	1.0941
F3	1.3692	2.3705		2.7798	2.7798	2.0099	2.0099	3.3159
F4	2.3565	1.3540	2.7798		2.1853	3.2827	2.6217	1.9906
F5	2.3565	1.3540	2.7798	2.1853		2.6217	3.2827	1.9906
H6	1.0915	2.1313	2.0099	3.2827	2.6217		1.7858	2.4793
H7	1.0915	2.1313	2.0099	2.6217	3.2827	1.7858		2.4793
H8	2.1573	1.0941	3.3159	1.9906	1.9906	2.4793	2.4793

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	110.727	C1	C2	F5	110.727
C1	C2	H8	110.998	C2	C1	F3	110.860
C2	C1	H6	109.090	C2	C1	H7	109.090
F3	C1	H6	109.006	F3	C1	H7	109.006
F4	C2	F5	107.601	F4	C2	H8	108.336
F5	C2	H8	108.336	H6	C1	H7	109.777

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.059
2	C	0.558
3	F	-0.406
4	F	-0.381
5	F	-0.381
6	H	0.217
7	H	0.217
8	H	0.237

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

	x	y	z	Total
	3.144	0.047	0.000	3.145
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.377	-0.360	0.000
y	-0.360	-28.894	0.000
z	0.000	0.000	-28.651

Traceless
	x	y	z
x	3.395	-0.360	0.000
y	-0.360	-1.880	0.000
z	0.000	0.000	-1.515

Polar
3z²-r²	-3.031
x²-y²	3.516
xy	-0.360
xz	0.000
yz	0.000

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

	x	y	z
x	4.433	-0.027	0.000
y	-0.027	4.527	0.000
z	0.000	0.000	4.371

<r²> (average value of r²) Å²

<r²>	103.050
(<r²>)^1/2	10.151

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

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: mPW1PW91/aug-cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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