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 B3LYPultrafine/Def2TZVPP

	hartrees
Energy at 0K	-377.707062
Energy at 298.15K
HF Energy	-377.707062
Nuclear repulsion energy	190.226208

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 B3LYPultrafine/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	3119	3119	21.75	34.08	0.67	0.81
2	A	3083	3083	22.60	92.59	0.32	0.48
3	A	3059	3059	15.42	126.45	0.06	0.12
4	A	1495	1495	4.78	4.74	0.73	0.85
5	A	1447	1447	11.29	2.05	0.49	0.66
6	A	1397	1397	16.17	3.17	0.74	0.85
7	A	1343	1343	12.57	1.93	0.75	0.86
8	A	1265	1265	11.43	5.36	0.72	0.84
9	A	1147	1147	86.14	3.82	0.59	0.75
10	A	1128	1128	7.02	1.85	0.44	0.61
11	A	1091	1091	274.32	0.16	0.50	0.67
12	A	1074	1074	20.28	5.89	0.50	0.67
13	A	904	904	39.15	4.28	0.31	0.47
14	A	574	574	3.68	1.96	0.33	0.50
15	A	475	475	19.16	0.68	0.73	0.85
16	A	423	423	4.64	1.52	0.49	0.66
17	A	245	245	8.07	0.08	0.61	0.76
18	A	115	115	8.27	0.04	0.66	0.80

Unscaled Zero Point Vibrational Energy (zpe) 11690.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11690.8 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 B3LYPultrafine/Def2TZVPP

A	B	C
0.30161	0.12024	0.09283

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

Geometric Data calculated at B3LYPultrafine/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.777	-0.584	-0.291
C2	0.466	0.019	0.326
F3	-1.889	0.110	0.156
F4	1.533	-0.769	-0.004
F5	0.694	1.262	-0.182
H6	-0.722	-0.511	-1.377
H7	-0.868	-1.628	0.014
H8	0.413	0.103	1.413

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5137	1.3843	2.3357	2.3633	1.0906	1.0905	2.1891
C2	1.5137		2.3624	1.3674	1.3617	2.1437	2.1425	1.0911
F3	1.3843	2.3624		3.5366	2.8476	2.0239	2.0199	2.6226
F4	2.3357	1.3674	3.5366		2.2048	2.6535	2.5506	2.0055
F5	2.3633	1.3617	2.8476	2.2048		2.5645	3.2905	1.9915
H6	1.0906	2.1437	2.0239	2.6535	2.5645		1.7903	3.0743
H7	1.0905	2.1425	2.0199	2.5506	3.2905	1.7903		2.5676
H8	2.1891	1.0911	2.6226	2.0055	1.9915	3.0743	2.5676

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	108.225	C1	C2	F5	110.447
C1	C2	H8	113.372	C2	C1	F3	109.127
C2	C1	H6	109.736	C2	C1	H7	109.643
F3	C1	H6	109.145	F3	C1	H7	108.830
F4	C2	F5	107.778	F4	C2	H8	108.803
F5	C2	H8	108.063	H6	C1	H7	110.335

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.087
2	C	0.300
3	F	-0.238
4	F	-0.212
5	F	-0.204
6	H	0.095
7	H	0.089
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
	-0.297	-1.463	0.349	1.533
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.638	1.657	1.521
y	1.657	-28.108	0.538
z	1.521	0.538	-24.993

Traceless
	x	y	z
x	-6.088	1.657	1.521
y	1.657	0.708	0.538
z	1.521	0.538	5.380

Polar
3z²-r²	10.759
x²-y²	-4.531
xy	1.657
xz	1.521
yz	0.538

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

	x	y	z
x	4.243	-0.050	-0.009
y	-0.050	4.136	0.047
z	-0.009	0.047	3.910

<r²> (average value of r²) Å²

<r²>	112.107
(<r²>)^1/2	10.588

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at B3LYPultrafine/Def2TZVPP

	hartrees
Energy at 0K	-377.704967
Energy at 298.15K
HF Energy	-377.704967
Nuclear repulsion energy	192.928976

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 B3LYPultrafine/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'	3057	3057	56.84	150.13	0.03	0.05
2	A'	3043	3043	1.71	54.11	0.53	0.69
3	A'	1490	1490	6.34	4.54	0.73	0.84
4	A'	1427	1427	9.05	1.68	0.33	0.49
5	A'	1411	1411	27.15	3.09	0.56	0.72
6	A'	1173	1173	126.11	3.29	0.29	0.45
7	A'	1093	1093	28.41	3.31	0.75	0.86
8	A'	866	866	33.03	6.21	0.14	0.24
9	A'	756	756	51.12	2.70	0.51	0.68
10	A'	513	513	11.54	1.30	0.75	0.85
11	A'	235	235	1.70	0.20	0.48	0.65
12	A"	3099	3099	16.51	52.08	0.75	0.86
13	A"	1384	1384	19.50	1.32	0.75	0.86
14	A"	1281	1281	15.46	9.46	0.75	0.86
15	A"	1124	1124	108.46	1.09	0.75	0.86
16	A"	947	947	80.85	2.69	0.75	0.86
17	A"	369	369	0.33	0.25	0.75	0.86
18	A"	114	114	2.01	0.07	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11691.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11691.7 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 B3LYPultrafine/Def2TZVPP

A	B	C
0.24690	0.13811	0.11320

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

Geometric Data calculated at B3LYPultrafine/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.738	-0.836	0.000
C2	0.358	0.628	0.000
F3	-0.388	-1.633	0.000
F4	-0.388	0.932	1.100
F5	-0.388	0.932	-1.100
H6	1.325	-1.054	-0.894
H7	1.325	-1.054	0.894
H8	1.245	1.268	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5124	1.3788	2.3667	2.3667	1.0917	1.0917	2.1640
C2	1.5124		2.3805	1.3628	1.3628	2.1368	2.1368	1.0938
F3	1.3788	2.3805		2.7908	2.7908	2.0167	2.0167	3.3285
F4	2.3667	1.3628	2.7908		2.1996	3.2946	2.6311	1.9966
F5	2.3667	1.3628	2.7908	2.1996		2.6311	3.2946	1.9966
H6	1.0917	2.1368	2.0167	3.2946	2.6311		1.7873	2.4896
H7	1.0917	2.1368	2.0167	2.6311	3.2946	1.7873		2.4896
H8	2.1640	1.0938	3.3285	1.9966	1.9966	2.4896	2.4896

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	110.693	C1	C2	F5	110.693
C1	C2	H8	111.249	C2	C1	F3	110.759
C2	C1	H6	109.212	C2	C1	H7	109.212
F3	C1	H6	108.881	F3	C1	H7	108.881
F4	C2	F5	107.611	F4	C2	H8	108.235
F5	C2	H8	108.235	H6	C1	H7	109.884

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.087
2	C	0.322
3	F	-0.229
4	F	-0.206
5	F	-0.206
6	H	0.084
7	H	0.084
8	H	0.063

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

	x	y	z	Total
	3.166	0.056	0.000	3.167
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.459	-0.356	0.000
y	-0.356	-29.041	0.000
z	0.000	0.000	-28.791

Traceless
	x	y	z
x	3.457	-0.356	0.000
y	-0.356	-1.916	0.000
z	0.000	0.000	-1.541

Polar
3z²-r²	-3.081
x²-y²	3.582
xy	-0.356
xz	0.000
yz	0.000

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

	x	y	z
x	4.113	-0.012	0.000
y	-0.012	4.142	0.000
z	0.000	0.000	4.077

<r²> (average value of r²) Å²

<r²>	103.884
(<r²>)^1/2	10.192

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

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/Def2TZVPP

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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