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/cc-pVTZ

	hartrees
Energy at 0K	-377.454811
Energy at 298.15K
HF Energy	-377.108328
Nuclear repulsion energy	190.841700

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/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	3152	3024	22.29	34.12	0.67	0.81
2	A	3115	2989	23.29	91.32	0.31	0.47
3	A	3087	2961	16.01	118.84	0.07	0.13
4	A	1512	1450	4.47	5.12	0.74	0.85
5	A	1469	1409	13.33	2.36	0.38	0.55
6	A	1415	1358	16.84	3.26	0.74	0.85
7	A	1358	1302	13.78	1.88	0.75	0.86
8	A	1279	1227	11.40	5.29	0.72	0.84
9	A	1168	1121	86.36	4.07	0.69	0.82
10	A	1147	1100	6.58	1.69	0.35	0.52
11	A	1116	1070	249.87	0.40	0.49	0.66
12	A	1093	1049	24.73	5.47	0.51	0.68
13	A	918	881	36.46	4.13	0.30	0.47
14	A	581	557	3.85	1.91	0.34	0.51
15	A	479	459	18.79	0.67	0.73	0.84
16	A	428	411	4.95	1.44	0.50	0.67
17	A	244	234	8.06	0.07	0.60	0.75
18	A	118	113	8.02	0.03	0.71	0.83

Unscaled Zero Point Vibrational Energy (zpe) 11838.0 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 11357.4 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/cc-pVTZ

A	B	C
0.30334	0.12125	0.09353

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

Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.772	-0.588	-0.286
C2	0.465	0.020	0.328
F3	-1.881	0.108	0.153
F4	1.532	-0.761	-0.006
F5	0.682	1.260	-0.181
H6	-0.709	-0.520	-1.371
H7	-0.859	-1.628	0.023
H8	0.412	0.102	1.412

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5093	1.3805	2.3274	2.3538	1.0884	1.0883	2.1822
C2	1.5093		2.3542	1.3634	1.3578	2.1343	2.1360	1.0887
F3	1.3805	2.3542		3.5249	2.8293	2.0215	2.0181	2.6158
F4	2.3274	1.3634	3.5249		2.2000	2.6350	2.5432	2.0022
F5	2.3538	1.3578	2.8293	2.2000		2.5529	3.2796	1.9880
H6	1.0884	2.1343	2.0215	2.6350	2.5529		1.7868	3.0637
H7	1.0883	2.1360	2.0181	2.5432	3.2796	1.7868		2.5567
H8	2.1822	1.0887	2.6158	2.0022	1.9880	3.0637	2.5567

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	108.118	C1	C2	F5	110.253
C1	C2	H8	113.278	C2	C1	F3	109.028
C2	C1	H6	109.421	C2	C1	H7	109.567
F3	C1	H6	109.362	F3	C1	H7	109.094
F4	C2	F5	107.895	F4	C2	H8	108.961
F5	C2	H8	108.199	H6	C1	H7	110.348

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.091
2	C	0.332
3	F	-0.233
4	F	-0.207
5	F	-0.199
6	H	0.081
7	H	0.076
8	H	0.059

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

	x	y	z	Total
	-0.264	-1.428	0.361	1.496
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.332	1.548	1.397
y	1.548	-27.880	0.507
z	1.397	0.507	-24.894

Traceless
	x	y	z
x	-5.945	1.548	1.397
y	1.548	0.733	0.507
z	1.397	0.507	5.212

Polar
3z²-r²	10.424
x²-y²	-4.452
xy	1.548
xz	1.397
yz	0.507

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

	x	y	z
x	4.013	-0.042	0.003
y	-0.042	3.933	0.056
z	0.003	0.056	3.746

<r²> (average value of r²) Å²

<r²>	111.271
(<r²>)^1/2	10.548

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at B2PLYP/cc-pVTZ

	hartrees
Energy at 0K	-377.452581
Energy at 298.15K
HF Energy	-377.106084
Nuclear repulsion energy	193.600642

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/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'	3088	2962	58.82	133.88	0.04	0.08
2	A'	3072	2947	2.79	61.07	0.37	0.54
3	A'	1507	1445	6.56	4.71	0.74	0.85
4	A'	1447	1389	14.52	2.28	0.25	0.40
5	A'	1430	1372	24.65	2.73	0.57	0.72
6	A'	1194	1145	119.38	3.47	0.36	0.53
7	A'	1110	1065	24.07	3.04	0.75	0.85
8	A'	882	846	32.95	6.08	0.14	0.25
9	A'	765	734	50.42	2.58	0.52	0.69
10	A'	519	498	11.69	1.31	0.74	0.85
11	A'	235	226	1.76	0.18	0.45	0.62
12	A"	3133	3006	17.45	50.86	0.75	0.86
13	A"	1405	1348	22.75	1.26	0.75	0.86
14	A"	1296	1243	16.12	9.44	0.75	0.86
15	A"	1146	1100	104.16	1.12	0.75	0.86
16	A"	965	925	71.90	2.53	0.75	0.86
17	A"	372	357	0.22	0.25	0.75	0.86
18	A"	115	111	1.92	0.06	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11840.2 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 11359.5 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 B2PLYP/cc-pVTZ

A	B	C
0.24771	0.13961	0.11436

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

Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.738	-0.832	0.000
C2	0.357	0.628	0.000
F3	-0.387	-1.622	0.000
F4	-0.387	0.925	1.097
F5	-0.387	0.925	-1.097
H6	1.325	-1.047	-0.892
H7	1.325	-1.047	0.892
H8	1.241	1.268	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5086	1.3752	2.3570	2.3570	1.0896	1.0896	2.1593
C2	1.5086		2.3703	1.3589	1.3589	2.1306	2.1306	1.0915
F3	1.3752	2.3703		2.7732	2.7732	2.0148	2.0148	3.3177
F4	2.3570	1.3589	2.7732		2.1946	3.2832	2.6199	1.9937
F5	2.3570	1.3589	2.7732	2.1946		2.6199	3.2832	1.9937
H6	1.0896	2.1306	2.0148	3.2832	2.6199		1.7841	2.4827
H7	1.0896	2.1306	2.0148	2.6199	3.2832	1.7841		2.4827
H8	2.1593	1.0915	3.3177	1.9937	1.9937	2.4827	2.4827

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	110.457	C1	C2	F5	110.457
C1	C2	H8	111.285	C2	C1	F3	110.470
C2	C1	H6	109.116	C2	C1	H7	109.116
F3	C1	H6	109.106	F3	C1	H7	109.106
F4	C2	F5	107.710	F4	C2	H8	108.413
F5	C2	H8	108.413	H6	C1	H7	109.916

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.103
2	C	0.336
3	F	-0.224
4	F	-0.200
5	F	-0.200
6	H	0.070
7	H	0.070
8	H	0.045

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

	x	y	z	Total
	3.086	0.076	0.000	3.087
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.293	-0.306	-0.008
y	-0.306	-28.864	0.000
z	-0.008	0.000	-28.560

Traceless
	x	y	z
x	3.419	-0.306	-0.008
y	-0.306	-1.937	0.000
z	-0.008	0.000	-1.481

Polar
3z²-r²	-2.963
x²-y²	3.571
xy	-0.306
xz	-0.008
yz	0.000

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

	x	y	z
x	3.913	-0.011	0.002
y	-0.011	3.938	-0.001
z	0.002	-0.001	3.871

<r²> (average value of r²) Å²

<r²>	103.018
(<r²>)^1/2	10.150

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CHF2CH2F (Ethane, 1,1,2-trifluoro)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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