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 B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-377.694140
Energy at 298.15K
HF Energy	-377.694140
Nuclear repulsion energy	190.090158

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 B3LYP/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	3116	3015	17.97	31.70	0.66	0.79
2	A	3082	2982	19.32	91.52	0.29	0.44
3	A	3057	2958	15.24	131.34	0.05	0.10
4	A	1493	1445	5.55	3.86	0.73	0.84
5	A	1443	1396	10.11	1.34	0.57	0.73
6	A	1390	1345	15.26	2.32	0.74	0.85
7	A	1339	1295	10.56	1.44	0.75	0.86
8	A	1264	1223	11.99	3.48	0.68	0.81
9	A	1142	1105	85.23	3.90	0.47	0.64
10	A	1126	1089	6.22	1.89	0.40	0.57
11	A	1084	1048	281.95	0.16	0.61	0.76
12	A	1068	1033	20.67	7.07	0.41	0.59
13	A	901	872	40.01	4.61	0.25	0.39
14	A	573	554	3.50	2.03	0.23	0.38
15	A	474	458	19.37	0.55	0.73	0.85
16	A	422	408	4.59	1.44	0.39	0.57
17	A	245	237	8.13	0.08	0.50	0.67
18	A	114	111	8.38	0.04	0.71	0.83

Unscaled Zero Point Vibrational Energy (zpe) 11665.9 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 11286.7 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 B3LYP/aug-cc-pVTZ

A	B	C
0.30124	0.12001	0.09267

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.778	-0.583	-0.292
C2	0.466	0.019	0.327
F3	-1.891	0.111	0.156
F4	1.533	-0.771	-0.003
F5	0.698	1.262	-0.182
H6	-0.725	-0.507	-1.378
H7	-0.870	-1.626	0.012
H8	0.413	0.103	1.413

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5141	1.3859	2.3366	2.3655	1.0903	1.0902	2.1903
C2	1.5141		2.3642	1.3686	1.3629	2.1448	2.1426	1.0908
F3	1.3859	2.3642		3.5391	2.8529	2.0239	2.0201	2.6244
F4	2.3366	1.3686	3.5391		2.2054	2.6563	2.5507	2.0062
F5	2.3655	1.3629	2.8529	2.2054		2.5659	3.2922	1.9918
H6	1.0903	2.1448	2.0239	2.6563	2.5659		1.7905	3.0754
H7	1.0902	2.1426	2.0201	2.5507	3.2922	1.7905		2.5695
H8	2.1903	1.0908	2.6244	2.0062	1.9918	3.0754	2.5695

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	108.198	C1	C2	F5	110.505
C1	C2	H8	113.465	C2	C1	F3	109.144
C2	C1	H6	109.812	C2	C1	H7	109.644
F3	C1	H6	109.057	F3	C1	H7	108.757
F4	C2	F5	107.684	F4	C2	H8	108.803
F5	C2	H8	108.023	H6	C1	H7	110.400

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.076
2	C	0.570
3	F	-0.422
4	F	-0.398
5	F	-0.390
6	H	0.213
7	H	0.247
8	H	0.256

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

	x	y	z	Total
	-0.308	-1.494	0.359	1.567
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.977	1.740	1.612
y	1.740	-28.357	0.539
z	1.612	0.539	-25.101

Traceless
	x	y	z
x	-6.247	1.740	1.612
y	1.740	0.682	0.539
z	1.612	0.539	5.566

Polar
3z²-r²	11.132
x²-y²	-4.619
xy	1.740
xz	1.612
yz	0.539

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

	x	y	z
x	4.744	-0.048	-0.012
y	-0.048	4.558	0.061
z	-0.012	0.061	4.286

<r²> (average value of r²) Å²

<r²>	112.405
(<r²>)^1/2	10.602

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-377.692108
Energy at 298.15K
HF Energy	-377.692108
Nuclear repulsion energy	192.782501

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 B3LYP/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'	3056	2957	53.61	160.35	0.03	0.05
2	A'	3042	2943	0.77	51.81	0.47	0.64
3	A'	1487	1439	6.94	3.75	0.72	0.84
4	A'	1423	1377	7.24	1.06	0.28	0.43
5	A'	1406	1360	24.36	2.57	0.55	0.71
6	A'	1169	1131	124.10	3.92	0.15	0.26
7	A'	1088	1053	30.84	3.57	0.75	0.86
8	A'	863	835	31.78	7.70	0.11	0.19
9	A'	754	730	51.79	2.51	0.43	0.60
10	A'	512	495	11.62	1.03	0.74	0.85
11	A'	234	227	1.53	0.23	0.32	0.49
12	A"	3098	2997	13.62	49.23	0.75	0.86
13	A"	1377	1333	18.57	1.08	0.75	0.86
14	A"	1279	1237	16.58	6.33	0.75	0.86
15	A"	1118	1082	110.99	1.42	0.75	0.86
16	A"	942	912	83.20	2.40	0.75	0.86
17	A"	368	356	0.47	0.24	0.75	0.86
18	A"	114	110	2.02	0.08	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11665.6 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 11286.5 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 B3LYP/aug-cc-pVTZ

A	B	C
0.24673	0.13778	0.11298

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

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	-1.635	0.000
F4	-0.388	0.934	1.100
F5	-0.388	0.934	-1.100
H6	1.324	-1.056	-0.894
H7	1.324	-1.056	0.894
H8	1.245	1.268	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5129	1.3804	2.3688	2.3688	1.0914	1.0914	2.1643
C2	1.5129		2.3829	1.3640	1.3640	2.1374	2.1374	1.0934
F3	1.3804	2.3829		2.7944	2.7944	2.0165	2.0165	3.3305
F4	2.3688	1.3640	2.7944		2.2001	3.2965	2.6332	1.9972
F5	2.3688	1.3640	2.7944	2.2001		2.6332	3.2965	1.9972
H6	1.0914	2.1374	2.0165	3.2965	2.6332		1.7878	2.4909
H7	1.0914	2.1374	2.0165	2.6332	3.2965	1.7878		2.4909
H8	2.1643	1.0934	3.3305	1.9972	1.9972	2.4909	2.4909

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	110.748	C1	C2	F5	110.748
C1	C2	H8	111.262	C2	C1	F3	110.812
C2	C1	H6	109.245	C2	C1	H7	109.245
F3	C1	H6	108.777	F3	C1	H7	108.777
F4	C2	F5	107.511	F4	C2	H8	108.220
F5	C2	H8	108.220	H6	C1	H7	109.975

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.101
2	C	0.561
3	F	-0.417
4	F	-0.391
5	F	-0.391
6	H	0.236
7	H	0.236
8	H	0.268

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

	x	y	z	Total
	3.240	0.054	0.000	3.240
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.629	-0.378	0.000
y	-0.378	-29.274	0.000
z	0.000	0.000	-29.032

Traceless
	x	y	z
x	3.524	-0.378	0.000
y	-0.378	-1.943	0.000
z	0.000	0.000	-1.581

Polar
3z²-r²	-3.161
x²-y²	3.644
xy	-0.378
xz	0.000
yz	0.000

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

	x	y	z
x	4.524	-0.027	0.000
y	-0.027	4.620	0.000
z	0.000	0.000	4.466

<r²> (average value of r²) Å²

<r²>	104.170
(<r²>)^1/2	10.206

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

using model chemistry: B3LYP/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: B3LYP/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)