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 HSEh1PBE/6-311G**

	hartrees
Energy at 0K	-377.296267
Energy at 298.15K
HF Energy	-377.296267
Nuclear repulsion energy	191.125752

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 HSEh1PBE/6-311G**

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	3143	3019	26.49	37.29	0.67	0.80
2	A	3106	2983	28.06	98.63	0.33	0.50
3	A	3077	2955	16.16	114.88	0.08	0.14
4	A	1492	1433	2.94	7.00	0.74	0.85
5	A	1466	1408	20.54	3.07	0.47	0.64
6	A	1414	1358	21.79	4.64	0.73	0.85
7	A	1347	1293	18.53	2.57	0.75	0.86
8	A	1271	1221	12.55	7.53	0.73	0.85
9	A	1174	1128	97.95	4.61	0.71	0.83
10	A	1145	1100	11.52	1.76	0.51	0.68
11	A	1131	1086	260.47	0.25	0.37	0.54
12	A	1108	1064	18.43	5.35	0.54	0.70
13	A	918	882	36.62	4.12	0.36	0.53
14	A	583	560	4.26	1.91	0.45	0.62
15	A	477	458	19.02	0.79	0.73	0.85
16	A	430	413	5.61	1.62	0.54	0.70
17	A	242	233	8.62	0.07	0.58	0.74
18	A	117	112	8.27	0.02	0.67	0.80

Unscaled Zero Point Vibrational Energy (zpe) 11820.2 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 11352.1 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 HSEh1PBE/6-311G**

A	B	C
0.30412	0.12169	0.09386

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

Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.772	-0.585	-0.285
C2	0.465	0.021	0.327
F3	-1.878	0.108	0.152
F4	1.527	-0.762	-0.006
F5	0.682	1.258	-0.181
H6	-0.704	-0.517	-1.374
H7	-0.856	-1.630	0.025
H8	0.411	0.102	1.416

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5071	1.3761	2.3226	2.3499	1.0933	1.0930	2.1825
C2	1.5071		2.3510	1.3604	1.3547	2.1329	2.1360	1.0936
F3	1.3761	2.3510		3.5177	2.8257	2.0233	2.0200	2.6146
F4	2.3226	1.3604	3.5177		2.1961	2.6288	2.5370	2.0035
F5	2.3499	1.3547	2.8257	2.1961		2.5489	3.2786	1.9898
H6	1.0933	2.1329	2.0233	2.6288	2.5489		1.7937	3.0675
H7	1.0930	2.1360	2.0200	2.5370	3.2786	1.7937		2.5574
H8	2.1825	1.0936	2.6146	2.0035	1.9898	3.0675	2.5574

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	108.079	C1	C2	F5	110.278
C1	C2	H8	113.149	C2	C1	F3	109.172
C2	C1	H6	109.181	C2	C1	H7	109.442
F3	C1	H6	109.507	F3	C1	H7	109.259
F4	C2	F5	107.970	F4	C2	H8	108.978
F5	C2	H8	108.259	H6	C1	H7	110.262

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.023
2	C	0.327
3	F	-0.259
4	F	-0.236
5	F	-0.225
6	H	0.130
7	H	0.125
8	H	0.114

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

	x	y	z	Total
	-0.246	-1.434	0.369	1.501
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.137	1.530	1.351
y	1.530	-27.629	0.490
z	1.351	0.490	-24.597

Traceless
	x	y	z
x	-6.024	1.530	1.351
y	1.530	0.738	0.490
z	1.351	0.490	5.286

Polar
3z²-r²	10.571
x²-y²	-4.508
xy	1.530
xz	1.351
yz	0.490

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

	x	y	z
x	3.554	-0.019	0.027
y	-0.019	3.557	0.061
z	0.027	0.061	3.459

<r²> (average value of r²) Å²

<r²>	110.823
(<r²>)^1/2	10.527

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at HSEh1PBE/6-311G**

	hartrees
Energy at 0K	-377.293640
Energy at 298.15K
HF Energy	-377.293640
Nuclear repulsion energy	193.890054

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 HSEh1PBE/6-311G**

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'	3081	2959	62.40	127.63	0.05	0.10
2	A'	3064	2943	4.30	63.34	0.39	0.56
3	A'	1487	1428	7.71	5.86	0.75	0.85
4	A'	1444	1387	30.63	3.07	0.34	0.51
5	A'	1416	1360	20.20	2.93	0.72	0.84
6	A'	1199	1151	130.96	3.91	0.42	0.59
7	A'	1119	1075	25.09	3.05	0.74	0.85
8	A'	887	851	35.01	5.68	0.18	0.31
9	A'	769	738	53.41	2.63	0.58	0.74
10	A'	521	501	12.76	1.62	0.75	0.86
11	A'	232	223	1.98	0.15	0.44	0.61
12	A"	3126	3002	20.35	54.20	0.75	0.86
13	A"	1403	1347	30.20	1.81	0.75	0.86
14	A"	1289	1238	17.34	13.22	0.75	0.86
15	A"	1152	1107	115.93	1.23	0.75	0.86
16	A"	960	922	65.05	2.75	0.75	0.86
17	A"	370	355	0.16	0.27	0.75	0.86
18	A"	112	108	2.04	0.04	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11815.1 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 11347.2 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 HSEh1PBE/6-311G**

A	B	C
0.24835	0.14021	0.11482

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

Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.736	-0.830	0.000
C2	0.356	0.627	0.000
F3	-0.387	-1.618	0.000
F4	-0.387	0.922	1.096
F5	-0.387	0.922	-1.096
H6	1.326	-1.046	-0.896
H7	1.326	-1.046	0.896
H8	1.243	1.271	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5061	1.3720	2.3520	2.3520	1.0942	1.0942	2.1615
C2	1.5061		2.3651	1.3562	1.3562	2.1316	2.1316	1.0963
F3	1.3720	2.3651		2.7666	2.7666	2.0161	2.0161	3.3175
F4	2.3520	1.3562	2.7666		2.1913	3.2825	2.6171	1.9949
F5	2.3520	1.3562	2.7666	2.1913		2.6171	3.2825	1.9949
H6	1.0942	2.1316	2.0161	3.2825	2.6171		1.7914	2.4857
H7	1.0942	2.1316	2.0161	2.6171	3.2825	1.7914		2.4857
H8	2.1615	1.0963	3.3175	1.9949	1.9949	2.4857	2.4857

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	110.409	C1	C2	F5	110.409
C1	C2	H8	111.345	C2	C1	F3	110.442
C2	C1	H6	109.098	C2	C1	H7	109.098
F3	C1	H6	109.150	F3	C1	H7	109.150
F4	C2	F5	107.777	F4	C2	H8	108.397
F5	C2	H8	108.397	H6	C1	H7	109.893

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.034
2	C	0.331
3	F	-0.251
4	F	-0.228
5	F	-0.228
6	H	0.121
7	H	0.121
8	H	0.099

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

	x	y	z	Total
	3.115	0.089	0.000	3.116
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.972	-0.281	0.000
y	-0.281	-28.663	0.000
z	0.000	0.000	-28.295

Traceless
	x	y	z
x	3.508	-0.281	0.000
y	-0.281	-2.030	0.000
z	0.000	0.000	-1.478

Polar
3z²-r²	-2.956
x²-y²	3.691
xy	-0.281
xz	0.000
yz	0.000

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

	x	y	z
x	3.531	0.004	0.000
y	0.004	3.536	0.000
z	0.000	0.000	3.518

<r²> (average value of r²) Å²

<r²>	102.562
(<r²>)^1/2	10.127

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

using model chemistry: HSEh1PBE/6-311G**

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: HSEh1PBE/6-311G**

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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