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 B3PW91/TZVP

	hartrees
Energy at 0K	-377.547784
Energy at 298.15K
HF Energy	-377.547784
Nuclear repulsion energy	190.481640

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 B3PW91/TZVP

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	3132	3020	19.79	36.99	0.70	0.83
2	A	3090	2980	25.94	87.99	0.32	0.49
3	A	3068	2958	14.32	127.31	0.07	0.13
4	A	1491	1438	3.81	5.86	0.74	0.85
5	A	1456	1404	14.80	2.48	0.64	0.78
6	A	1408	1358	20.13	4.49	0.75	0.85
7	A	1349	1301	15.19	2.67	0.73	0.85
8	A	1273	1228	10.98	7.22	0.73	0.85
9	A	1158	1117	94.99	4.36	0.57	0.73
10	A	1132	1092	7.53	2.06	0.59	0.74
11	A	1107	1067	284.55	0.10	0.53	0.69
12	A	1090	1051	21.39	5.79	0.51	0.67
13	A	907	875	37.98	4.41	0.36	0.53
14	A	581	560	3.94	2.14	0.37	0.54
15	A	476	459	20.05	0.77	0.74	0.85
16	A	427	412	5.17	1.79	0.52	0.69
17	A	246	237	8.90	0.09	0.58	0.74
18	A	115	111	9.17	0.04	0.50	0.67

Unscaled Zero Point Vibrational Energy (zpe) 11752.9 cm^-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 11333.3 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 B3PW91/TZVP

A	B	C
0.30231	0.12045	0.09298

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

Geometric Data calculated at B3PW91/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.780	-0.579	-0.289
C2	0.467	0.021	0.325
F3	-1.888	0.112	0.155
F4	1.526	-0.773	-0.004
F5	0.701	1.259	-0.180
H6	-0.723	-0.508	-1.378
H7	-0.865	-1.624	0.017
H8	0.413	0.102	1.414

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5136	1.3793	2.3316	2.3625	1.0927	1.0925	2.1874
C2	1.5136		2.3632	1.3636	1.3577	2.1438	2.1389	1.0936
F3	1.3793	2.3632		3.5307	2.8514	2.0228	2.0192	2.6226
F4	2.3316	1.3636	3.5307		2.2007	2.6491	2.5385	2.0039
F5	2.3625	1.3577	2.8514	2.2007		2.5662	3.2869	1.9909
H6	1.0927	2.1438	2.0228	2.6491	2.5662		1.7922	3.0751
H7	1.0925	2.1389	2.0192	2.5385	3.2869	1.7922		2.5615
H8	2.1874	1.0936	2.6226	2.0039	1.9909	3.0751	2.5615

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	108.153	C1	C2	F5	110.617
C1	C2	H8	113.084	C2	C1	F3	109.465
C2	C1	H6	109.622	C2	C1	H7	109.255
F3	C1	H6	109.282	F3	C1	H7	109.003
F4	C2	F5	107.934	F4	C2	H8	108.778
F5	C2	H8	108.141	H6	C1	H7	110.197

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.004
2	C	0.229
3	F	-0.220
4	F	-0.194
5	F	-0.182
6	H	0.131
7	H	0.124
8	H	0.108

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

	x	y	z	Total
	-0.305	-1.523	0.363	1.595
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.824	1.738	1.597
y	1.738	-28.083	0.556
z	1.597	0.556	-24.789

Traceless
	x	y	z
x	-6.388	1.738	1.597
y	1.738	0.724	0.556
z	1.597	0.556	5.664

Polar
3z²-r²	11.328
x²-y²	-4.741
xy	1.738
xz	1.597
yz	0.556

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

	x	y	z
x	3.928	-0.063	-0.023
y	-0.063	3.890	0.036
z	-0.023	0.036	3.701

<r²> (average value of r²) Å²

<r²>	111.929
(<r²>)^1/2	10.580

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at B3PW91/TZVP

	hartrees
Energy at 0K	-377.545654
Energy at 298.15K
HF Energy	-377.545654
Nuclear repulsion energy	193.033309

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 B3PW91/TZVP

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'	3065	2955	55.53	151.34	0.02	0.04
2	A'	3052	2943	3.03	51.04	0.67	0.80
3	A'	1486	1433	6.70	5.27	0.73	0.84
4	A'	1435	1383	18.26	2.74	0.53	0.69
5	A'	1412	1362	26.30	3.44	0.69	0.82
6	A'	1186	1143	130.46	3.99	0.27	0.42
7	A'	1108	1068	30.90	3.54	0.75	0.86
8	A'	868	837	35.20	5.71	0.17	0.29
9	A'	764	737	52.00	2.88	0.54	0.70
10	A'	520	501	12.67	1.60	0.75	0.86
11	A'	236	227	2.10	0.23	0.48	0.65
12	A"	3114	3003	15.74	51.90	0.75	0.86
13	A"	1396	1346	24.96	1.84	0.75	0.86
14	A"	1289	1243	13.94	12.64	0.75	0.86
15	A"	1136	1095	126.34	1.18	0.75	0.86
16	A"	950	916	74.94	3.22	0.75	0.86
17	A"	370	357	0.24	0.30	0.75	0.86
18	A"	114	110	2.37	0.07	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11749.1 cm^-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 11329.6 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 B3PW91/TZVP

A	B	C
0.24837	0.13758	0.11275

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

Geometric Data calculated at B3PW91/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.730	-0.837	0.000
C2	0.353	0.626	0.000
F3	-0.385	-1.640	0.000
F4	-0.385	0.937	1.098
F5	-0.385	0.937	-1.098
H6	1.323	-1.050	-0.894
H7	1.323	-1.050	0.894
H8	1.249	1.258	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5118	1.3741	2.3662	2.3662	1.0937	1.0937	2.1588
C2	1.5118		2.3835	1.3591	1.3591	2.1334	2.1334	1.0964
F3	1.3741	2.3835		2.8010	2.8010	2.0162	2.0162	3.3271
F4	2.3662	1.3591	2.8010		2.1961	3.2918	2.6283	1.9950
F5	2.3662	1.3591	2.8010	2.1961		2.6283	3.2918	1.9950
H6	1.0937	2.1334	2.0162	3.2918	2.6283		1.7888	2.4766
H7	1.0937	2.1334	2.0162	2.6283	3.2918	1.7888		2.4766
H8	2.1588	1.0964	3.3271	1.9950	1.9950	2.4766	2.4766

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	110.905	C1	C2	F5	110.905
C1	C2	H8	110.722	C2	C1	F3	111.273
C2	C1	H6	108.875	C2	C1	H7	108.875
F3	C1	H6	109.041	F3	C1	H7	109.041
F4	C2	F5	107.787	F4	C2	H8	108.203
F5	C2	H8	108.203	H6	C1	H7	109.720

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.001
2	C	0.245
3	F	-0.211
4	F	-0.185
5	F	-0.185
6	H	0.123
7	H	0.123
8	H	0.090

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

	x	y	z	Total
	3.308	0.063	0.000	3.309
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.295	-0.374	0.000
y	-0.374	-29.113	0.000
z	0.000	0.000	-28.779

Traceless
	x	y	z
x	3.651	-0.374	0.000
y	-0.374	-2.077	0.000
z	0.000	0.000	-1.575

Polar
3z²-r²	-3.149
x²-y²	3.819
xy	-0.374
xz	0.000
yz	0.000

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

	x	y	z
x	3.882	0.005	0.000
y	0.005	3.838	0.000
z	0.000	0.000	3.851

<r²> (average value of r²) Å²

<r²>	103.993
(<r²>)^1/2	10.198

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

using model chemistry: B3PW91/TZVP

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: B3PW91/TZVP

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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