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)

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Energy calculated at B2PLYP/6-31G**

	hartrees
Energy at 0K	-377.211598
Energy at 298.15K
HF Energy	-376.956310
Nuclear repulsion energy	190.607915

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/6-31G**

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	3176	3176	33.96	36.28	0.70	0.82
2	A	3140	3140	31.07	90.24	0.33	0.50
3	A	3109	3109	18.69	95.87	0.09	0.16
4	A	1542	1542	2.82	9.24	0.73	0.85
5	A	1494	1494	14.33	2.88	0.66	0.79
6	A	1447	1447	27.36	5.00	0.74	0.85
7	A	1374	1374	26.70	3.23	0.75	0.86
8	A	1284	1284	10.05	9.29	0.73	0.84
9	A	1186	1186	93.65	4.93	0.69	0.82
10	A	1166	1166	8.05	2.59	0.51	0.68
11	A	1144	1144	198.78	1.39	0.44	0.62
12	A	1117	1117	30.69	6.09	0.50	0.66
13	A	931	931	32.07	5.40	0.33	0.50
14	A	576	576	4.19	1.82	0.39	0.57
15	A	484	484	18.21	0.77	0.72	0.84
16	A	427	427	5.62	1.51	0.53	0.69
17	A	240	240	7.96	0.05	0.54	0.70
18	A	123	123	7.01	0.01	0.72	0.84

Unscaled Zero Point Vibrational Energy (zpe) 11978.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11978.1 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/6-31G**

A	B	C
0.30160	0.12177	0.09359

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

Geometric Data calculated at B2PLYP/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.763	-0.607	-0.274
C2	0.468	0.022	0.332
F3	-1.876	0.101	0.144
F4	1.546	-0.747	-0.013
F5	0.650	1.270	-0.182
H6	-0.685	-0.565	-1.362
H7	-0.846	-1.645	0.052
H8	0.418	0.100	1.420

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5100	1.3836	2.3278	2.3512	1.0916	1.0914	2.1832
C2	1.5100		2.3531	1.3679	1.3619	2.1324	2.1412	1.0918
F3	1.3836	2.3531		3.5285	2.8025	2.0320	2.0293	2.6250
F4	2.3278	1.3679	3.5285		2.2132	2.6139	2.5554	2.0105
F5	2.3512	1.3619	2.8025	2.2132		2.5576	3.2848	1.9975
H6	1.0916	2.1324	2.0320	2.6139	2.5576		1.7872	3.0662
H7	1.0914	2.1412	2.0293	2.5554	3.2848	1.7872		2.5524
H8	2.1832	1.0918	2.6250	2.0105	1.9975	3.0662	2.5524

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	107.867	C1	C2	F5	109.800
C1	C2	H8	113.111	C2	C1	F3	108.740
C2	C1	H6	109.037	C2	C1	H7	109.747
F3	C1	H6	109.802	F3	C1	H7	109.584
F4	C2	F5	108.340	F4	C2	H8	109.130
F5	C2	H8	108.490	H6	C1	H7	109.911

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.088
2	C	0.489
3	F	-0.321
4	F	-0.305
5	F	-0.296
6	H	0.126
7	H	0.115
8	H	0.103

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

	x	y	z	Total
	-0.176	-1.377	0.363	1.435
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.480	1.391	1.199
y	1.391	-27.242	0.484
z	1.199	0.484	-24.575

Traceless
	x	y	z
x	-5.572	1.391	1.199
y	1.391	0.785	0.484
z	1.199	0.484	4.786

Polar
3z²-r²	9.572
x²-y²	-4.238
xy	1.391
xz	1.199
yz	0.484

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

	x	y	z
x	3.476	-0.030	-0.001
y	-0.030	3.512	0.027
z	-0.001	0.027	3.418

<r²> (average value of r²) Å²

<r²>	110.840
(<r²>)^1/2	10.528

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at B2PLYP/6-31G**

	hartrees
Energy at 0K	-377.209065
Energy at 298.15K
HF Energy	-376.953666
Nuclear repulsion energy	193.541295

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/6-31G**

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'	3111	3111	67.84	107.02	0.07	0.13
2	A'	3094	3094	7.62	61.88	0.37	0.54
3	A'	1538	1538	4.39	8.10	0.74	0.85
4	A'	1473	1473	20.73	2.71	0.55	0.71
5	A'	1452	1452	33.45	4.44	0.70	0.82
6	A'	1203	1203	109.14	5.50	0.42	0.59
7	A'	1124	1124	15.37	3.08	0.75	0.86
8	A'	900	900	34.87	7.25	0.18	0.30
9	A'	769	769	48.16	2.88	0.53	0.69
10	A'	509	509	11.68	1.53	0.75	0.86
11	A'	232	232	1.80	0.11	0.40	0.57
12	A"	3156	3156	26.97	53.19	0.75	0.86
13	A"	1440	1440	36.19	2.00	0.75	0.86
14	A"	1300	1300	14.02	16.03	0.75	0.86
15	A"	1174	1174	89.64	0.97	0.75	0.86
16	A"	987	987	62.14	3.99	0.75	0.86
17	A"	375	375	0.13	0.16	0.75	0.86
18	A"	112	112	1.90	0.02	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11975.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11975.3 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 B2PLYP/6-31G**

A	B	C
0.24445	0.14132	0.11539

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

Geometric Data calculated at B2PLYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.747	-0.826	0.000
C2	0.359	0.632	0.000
F3	-0.391	-1.606	0.000
F4	-0.391	0.912	1.104
F5	-0.391	0.912	-1.104
H6	1.338	-1.044	-0.893
H7	1.338	-1.044	0.893
H8	1.238	1.285	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5091	1.3797	2.3526	2.3526	1.0926	1.0926	2.1672
C2	1.5091		2.3610	1.3635	1.3635	2.1368	2.1368	1.0944
F3	1.3797	2.3610		2.7497	2.7497	2.0255	2.0255	3.3184
F4	2.3526	1.3635	2.7497		2.2072	3.2867	2.6196	2.0025
F5	2.3526	1.3635	2.7497	2.2072		2.6196	3.2867	2.0025
H6	1.0926	2.1368	2.0255	3.2867	2.6196		1.7852	2.4963
H7	1.0926	2.1368	2.0255	2.6196	3.2867	1.7852		2.4963
H8	2.1672	1.0944	3.3184	2.0025	2.0025	2.4963	2.4963

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	109.862	C1	C2	F5	109.862
C1	C2	H8	111.709	C2	C1	F3	109.550
C2	C1	H6	109.390	C2	C1	H7	109.390
F3	C1	H6	109.473	F3	C1	H7	109.473
F4	C2	F5	108.073	F4	C2	H8	108.625
F5	C2	H8	108.625	H6	C1	H7	109.552

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.100
2	C	0.500
3	F	-0.314
4	F	-0.299
5	F	-0.299
6	H	0.112
7	H	0.112
8	H	0.087

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

	x	y	z	Total
	2.927	0.112	0.000	2.930
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.806	-0.299	-0.008
y	-0.299	-28.280	0.001
z	-0.008	0.001	-27.994

Traceless
	x	y	z
x	3.331	-0.299	-0.008
y	-0.299	-1.880	0.001
z	-0.008	0.001	-1.451

Polar
3z²-r²	-2.902
x²-y²	3.474
xy	-0.299
xz	-0.008
yz	0.001

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

	x	y	z
x	3.498	0.023	0.002
y	0.023	3.470	-0.001
z	0.002	-0.001	3.503

<r²> (average value of r²) Å²

<r²>	102.287
(<r²>)^1/2	10.114

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

using model chemistry: B2PLYP/6-31G**

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/6-31G**

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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