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 HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-377.215672
Energy at 298.15K
HF Energy	-377.215672
Nuclear repulsion energy	190.469191

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/6-31+G**

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	3168	3025	16.68	37.10	0.69	0.82
2	A	3132	2991	20.19	99.80	0.31	0.47
3	A	3097	2957	15.22	114.50	0.07	0.14
4	A	1495	1427	6.38	6.22	0.75	0.86
5	A	1460	1394	14.57	2.03	0.65	0.79
6	A	1397	1334	22.79	3.77	0.74	0.85
7	A	1338	1278	15.32	2.45	0.72	0.84
8	A	1266	1209	14.35	6.17	0.72	0.84
9	A	1170	1117	96.47	5.25	0.58	0.74
10	A	1139	1087	13.90	2.17	0.54	0.70
11	A	1123	1072	280.13	0.28	0.38	0.55
12	A	1101	1051	22.63	6.98	0.41	0.58
13	A	914	873	35.15	4.63	0.33	0.49
14	A	575	549	3.99	1.85	0.34	0.50
15	A	475	454	20.07	0.64	0.73	0.84
16	A	425	406	5.94	1.56	0.49	0.66
17	A	243	232	9.20	0.06	0.52	0.69
18	A	115	110	9.17	0.04	0.57	0.72

Unscaled Zero Point Vibrational Energy (zpe) 11815.7 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 11281.6 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/6-31+G**

A	B	C
0.30185	0.12084	0.09323

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

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.774	-0.585	-0.289
C2	0.465	0.020	0.328
F3	-1.884	0.110	0.155
F4	1.530	-0.768	-0.005
F5	0.690	1.261	-0.182
H6	-0.718	-0.512	-1.379
H7	-0.867	-1.631	0.019
H8	0.417	0.106	1.418

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5111	1.3823	2.3286	2.3587	1.0939	1.0939	2.1932
C2	1.5111		2.3567	1.3663	1.3602	2.1442	2.1438	1.0943
F3	1.3823	2.3567		3.5282	2.8395	2.0242	2.0204	2.6246
F4	2.3286	1.3663	3.5282		2.2026	2.6467	2.5476	2.0071
F5	2.3587	1.3602	2.8395	2.2026		2.5607	3.2904	1.9929
H6	1.0939	2.1442	2.0242	2.6467	2.5607		1.7967	3.0812
H7	1.0939	2.1438	2.0204	2.5476	3.2904	1.7967		2.5731
H8	2.1932	1.0943	2.6246	2.0071	1.9929	3.0812	2.5731

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	107.948	C1	C2	F5	110.359
C1	C2	H8	113.703	C2	C1	F3	108.996
C2	C1	H6	109.760	C2	C1	H7	109.731
F3	C1	H6	109.108	F3	C1	H7	108.801
F4	C2	F5	107.774	F4	C2	H8	108.810
F5	C2	H8	108.083	H6	C1	H7	110.417

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.057
2	C	0.426
3	F	-0.301
4	F	-0.298
5	F	-0.295
6	H	0.186
7	H	0.177
8	H	0.161

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

	x	y	z	Total
	-0.288	-1.576	0.382	1.647
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.086	1.787	1.659
y	1.787	-28.226	0.574
z	1.659	0.574	-24.916

Traceless
	x	y	z
x	-6.515	1.787	1.659
y	1.787	0.775	0.574
z	1.659	0.574	5.740

Polar
3z²-r²	11.480
x²-y²	-4.860
xy	1.787
xz	1.659
yz	0.574

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

	x	y	z
x	4.172	-0.069	-0.038
y	-0.069	4.106	0.047
z	-0.038	0.047	3.875

<r²> (average value of r²) Å²

<r²>	111.858
(<r²>)^1/2	10.576

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-377.213302
Energy at 298.15K
HF Energy	-377.213302
Nuclear repulsion energy	193.223433

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/6-31+G**

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'	3102	2962	50.07	127.40	0.08	0.15
2	A'	3084	2945	4.54	74.17	0.27	0.42
3	A'	1490	1423	7.71	5.81	0.75	0.86
4	A'	1440	1375	24.75	3.09	0.56	0.71
5	A'	1410	1346	22.09	2.32	0.75	0.86
6	A'	1197	1143	124.53	5.24	0.20	0.34
7	A'	1118	1067	30.45	3.96	0.75	0.86
8	A'	882	843	33.70	7.01	0.15	0.27
9	A'	763	728	52.62	2.43	0.54	0.70
10	A'	512	488	12.94	1.39	0.75	0.86
11	A'	231	221	1.79	0.16	0.46	0.63
12	A"	3150	3008	13.10	56.09	0.75	0.86
13	A"	1389	1326	31.67	1.51	0.75	0.86
14	A"	1283	1225	19.05	11.07	0.75	0.86
15	A"	1147	1095	132.56	1.53	0.75	0.86
16	A"	958	915	64.09	3.12	0.75	0.86
17	A"	370	354	0.36	0.22	0.75	0.86
18	A"	114	109	2.28	0.06	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11819.5 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 11285.3 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 HSEh1PBE/6-31+G**

A	B	C
0.24715	0.13894	0.11383

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

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.738	-0.833	0.000
C2	0.358	0.628	0.000
F3	-0.388	-1.626	0.000
F4	-0.388	0.928	1.099
F5	-0.388	0.928	-1.099
H6	1.326	-1.054	-0.897
H7	1.326	-1.054	0.897
H8	1.245	1.274	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5095	1.3766	2.3613	2.3613	1.0950	1.0950	2.1671
C2	1.5095		2.3740	1.3613	1.3613	2.1376	2.1376	1.0971
F3	1.3766	2.3740		2.7806	2.7806	2.0168	2.0168	3.3277
F4	2.3613	1.3613	2.7806		2.1974	3.2935	2.6277	1.9977
F5	2.3613	1.3613	2.7806	2.1974		2.6277	3.2935	1.9977
H6	1.0950	2.1376	2.0168	3.2935	2.6277		1.7941	2.4959
H7	1.0950	2.1376	2.0168	2.6277	3.2935	1.7941		2.4959
H8	2.1671	1.0971	3.3277	1.9977	1.9977	2.4959	2.4959

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	110.571	C1	C2	F5	110.571
C1	C2	H8	111.504	C2	C1	F3	110.600
C2	C1	H6	109.281	C2	C1	H7	109.281
F3	C1	H6	108.830	F3	C1	H7	108.830
F4	C2	F5	107.623	F4	C2	H8	108.222
F5	C2	H8	108.222	H6	C1	H7	110.009

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.056
2	C	0.439
3	F	-0.294
4	F	-0.291
5	F	-0.291
6	H	0.173
7	H	0.173
8	H	0.149

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

	x	y	z	Total
	3.415	0.086	0.000	3.416
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.397	-0.400	0.000
y	-0.400	-29.232	0.000
z	0.000	0.000	-28.962

Traceless
	x	y	z
x	3.700	-0.400	0.000
y	-0.400	-2.052	0.000
z	0.000	0.000	-1.648

Polar
3z²-r²	-3.295
x²-y²	3.835
xy	-0.400
xz	0.000
yz	0.000

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

	x	y	z
x	4.070	-0.003	0.000
y	-0.003	4.084	0.000
z	0.000	0.000	4.059

<r²> (average value of r²) Å²

<r²>	103.575
(<r²>)^1/2	10.177

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

using model chemistry: HSEh1PBE/6-31+G**

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: HSEh1PBE/6-31+G**

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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