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 B2PLYP/TZVP

	hartrees
Energy at 0K	-377.406474
Energy at 298.15K
HF Energy	-377.113995
Nuclear repulsion energy	190.288918

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 B2PLYP/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	3168	3023	20.50	32.53	0.68	0.81
2	A	3135	2992	21.35	92.66	0.31	0.48
3	A	3100	2959	14.82	116.86	0.07	0.13
4	A	1516	1447	3.93	5.64	0.75	0.85
5	A	1478	1411	12.76	2.26	0.59	0.74
6	A	1428	1363	20.05	4.32	0.75	0.85
7	A	1368	1306	17.67	2.52	0.73	0.85
8	A	1286	1227	9.96	7.23	0.73	0.84
9	A	1162	1109	89.68	4.42	0.59	0.74
10	A	1149	1097	7.12	2.01	0.50	0.66
11	A	1101	1050	260.20	0.73	0.51	0.67
12	A	1082	1033	38.37	5.95	0.50	0.66
13	A	916	874	44.09	4.70	0.35	0.51
14	A	581	554	4.30	2.27	0.35	0.51
15	A	481	459	21.71	0.78	0.73	0.85
16	A	428	408	5.19	1.83	0.52	0.68
17	A	248	237	9.54	0.09	0.57	0.73
18	A	115	110	9.62	0.04	0.55	0.71

Unscaled Zero Point Vibrational Energy (zpe) 11870.5 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 11329.2 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 B2PLYP/TZVP

A	B	C
0.30154	0.12037	0.09289

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

Geometric Data calculated at B2PLYP/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.776	-0.585	-0.291
C2	0.465	0.020	0.327
F3	-1.889	0.109	0.155
F4	1.532	-0.769	-0.004
F5	0.693	1.262	-0.181
H6	-0.719	-0.510	-1.376
H7	-0.863	-1.626	0.017
H8	0.412	0.101	1.411

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5121	1.3855	2.3326	2.3624	1.0891	1.0890	2.1863
C2	1.5121		2.3616	1.3677	1.3613	2.1404	2.1372	1.0890
F3	1.3855	2.3616		3.5351	2.8476	2.0240	2.0202	2.6216
F4	2.3326	1.3677	3.5351		2.2050	2.6487	2.5433	2.0035
F5	2.3624	1.3613	2.8476	2.2050		2.5616	3.2865	1.9907
H6	1.0891	2.1404	2.0240	2.6487	2.5616		1.7905	3.0696
H7	1.0890	2.1372	2.0202	2.5433	3.2865	1.7905		2.5600
H8	2.1863	1.0890	2.6216	2.0035	1.9907	3.0696	2.5600

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	108.086	C1	C2	F5	110.497
C1	C2	H8	113.395	C2	C1	F3	109.101
C2	C1	H6	109.672	C2	C1	H7	109.425
F3	C1	H6	109.167	F3	C1	H7	108.864
F4	C2	F5	107.804	F4	C2	H8	108.753
F5	C2	H8	108.152	H6	C1	H7	110.585

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.036
2	C	0.262
3	F	-0.235
4	F	-0.207
5	F	-0.196
6	H	0.124
7	H	0.115
8	H	0.101

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

	x	y	z	Total
	-0.303	-1.568	0.380	1.641
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.295	1.770	1.630
y	1.770	-28.394	0.569
z	1.630	0.569	-25.039

Traceless
	x	y	z
x	-6.578	1.770	1.630
y	1.770	0.773	0.569
z	1.630	0.569	5.806

Polar
3z²-r²	11.611
x²-y²	-4.900
xy	1.770
xz	1.630
yz	0.569

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

	x	y	z
x	3.901	-0.080	-0.037
y	-0.080	3.870	0.031
z	-0.037	0.031	3.662

<r²> (average value of r²) Å²

<r²>	112.231
(<r²>)^1/2	10.594

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at B2PLYP/TZVP

	hartrees
Energy at 0K	-377.404098
Energy at 298.15K
HF Energy	-377.111620
Nuclear repulsion energy	192.966836

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 B2PLYP/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'	3104	2963	52.73	124.31	0.07	0.12
2	A'	3087	2946	4.24	72.07	0.26	0.42
3	A'	1512	1443	6.77	4.91	0.74	0.85
4	A'	1456	1390	14.55	2.53	0.49	0.65
5	A'	1433	1368	29.23	3.62	0.68	0.81
6	A'	1187	1133	121.47	4.30	0.30	0.46
7	A'	1102	1052	26.81	3.55	0.75	0.86
8	A'	877	837	40.13	6.29	0.14	0.25
9	A'	764	729	54.53	3.02	0.53	0.70
10	A'	519	495	13.00	1.62	0.74	0.85
11	A'	238	227	2.25	0.24	0.48	0.65
12	A"	3148	3004	15.63	49.82	0.75	0.86
13	A"	1417	1352	24.62	1.88	0.75	0.86
14	A"	1301	1242	12.59	12.36	0.75	0.86
15	A"	1141	1089	112.39	1.13	0.75	0.86
16	A"	960	916	87.86	3.41	0.75	0.86
17	A"	374	357	0.19	0.30	0.75	0.86
18	A"	114	109	2.44	0.08	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11865.7 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 11324.6 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 B2PLYP/TZVP

A	B	C
0.24691	0.13816	0.11318

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

Geometric Data calculated at B2PLYP/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.737	-0.834	0.000
C2	0.357	0.628	0.000
F3	-0.387	-1.634	0.000
F4	-0.387	0.932	1.100
F5	-0.387	0.932	-1.100
H6	1.324	-1.049	-0.894
H7	1.324	-1.049	0.894
H8	1.243	1.266	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5107	1.3798	2.3656	2.3656	1.0903	1.0903	2.1600
C2	1.5107		2.3806	1.3626	1.3626	2.1319	2.1319	1.0920
F3	1.3798	2.3806		2.7919	2.7919	2.0169	2.0169	3.3263
F4	2.3656	1.3626	2.7919		2.2003	3.2907	2.6259	1.9948
F5	2.3656	1.3626	2.7919	2.2003		2.6259	3.2907	1.9948
H6	1.0903	2.1319	2.0169	3.2907	2.6259		1.7876	2.4826
H7	1.0903	2.1319	2.0169	2.6259	3.2907	1.7876		2.4826
H8	2.1600	1.0920	3.3263	1.9948	1.9948	2.4826	2.4826

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	110.725	C1	C2	F5	110.725
C1	C2	H8	111.162	C2	C1	F3	110.817
C2	C1	H6	109.031	C2	C1	H7	109.031
F3	C1	H6	108.915	F3	C1	H7	108.915
F4	C2	F5	107.680	F4	C2	H8	108.212
F5	C2	H8	108.212	H6	C1	H7	110.126

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.032
2	C	0.278
3	F	-0.225
4	F	-0.198
5	F	-0.198
6	H	0.114
7	H	0.114
8	H	0.083

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

	x	y	z	Total
	3.406	0.087	0.000	3.407
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.551	-0.371	-0.008
y	-0.371	-29.428	0.000
z	-0.008	0.000	-29.125

Traceless
	x	y	z
x	3.725	-0.371	-0.008
y	-0.371	-2.090	0.000
z	-0.008	0.000	-1.635

Polar
3z²-r²	-3.270
x²-y²	3.877
xy	-0.371
xz	-0.008
yz	0.000

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

	x	y	z
x	3.862	0.011	0.002
y	0.011	3.790	-0.001
z	0.002	-0.001	3.834

<r²> (average value of r²) Å²

<r²>	104.026
(<r²>)^1/2	10.199

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

using model chemistry: B2PLYP/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: B2PLYP/TZVP

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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