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 PBEPBEultrafine/6-31G**

	hartrees
Energy at 0K	-377.138453
Energy at 298.15K
HF Energy	-377.138453
Nuclear repulsion energy	189.271046

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 PBEPBEultrafine/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	3041	2999	35.85	44.72	0.73	0.84
2	A	2992	2951	41.83	89.35	0.35	0.52
3	A	2980	2940	19.68	116.91	0.08	0.16
4	A	1463	1443	2.40	10.29	0.72	0.83
5	A	1413	1394	12.85	4.49	0.73	0.85
6	A	1376	1357	25.90	5.87	0.74	0.85
7	A	1305	1287	21.94	3.92	0.75	0.86
8	A	1228	1212	8.02	10.05	0.73	0.85
9	A	1133	1117	86.89	4.68	0.60	0.75
10	A	1109	1094	12.32	2.38	0.56	0.72
11	A	1098	1083	215.10	0.28	0.66	0.80
12	A	1078	1063	7.31	6.89	0.51	0.68
13	A	888	876	26.86	5.45	0.37	0.54
14	A	555	547	2.99	1.95	0.43	0.60
15	A	462	456	14.55	0.89	0.73	0.84
16	A	410	404	4.70	1.62	0.54	0.70
17	A	227	224	6.43	0.06	0.57	0.72
18	A	119	118	5.51	0.01	0.71	0.83

Unscaled Zero Point Vibrational Energy (zpe) 11439.1 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 11282.4 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 PBEPBEultrafine/6-31G**

A	B	C
0.29716	0.12003	0.09219

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.771	-0.607	-0.271
C2	0.474	0.024	0.334
F3	-1.891	0.101	0.142
F4	1.554	-0.756	-0.015
F5	0.658	1.280	-0.182
H6	-0.686	-0.573	-1.372
H7	-0.848	-1.658	0.060
H8	0.425	0.102	1.436

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5208	1.3879	2.3432	2.3680	1.1048	1.1046	2.2014
C2	1.5208		2.3740	1.3765	1.3702	2.1479	2.1564	1.1064
F3	1.3879	2.3740		3.5530	2.8267	2.0490	2.0464	2.6525
F4	2.3432	1.3765	3.5530		2.2303	2.6255	2.5664	2.0291
F5	2.3680	1.3702	2.8267	2.2303		2.5802	3.3097	2.0149
H6	1.1048	2.1479	2.0490	2.6255	2.5802		1.8034	3.0948
H7	1.1046	2.1564	2.0464	2.5664	3.3097	1.8034		2.5712
H8	2.2014	1.1064	2.6525	2.0291	2.0149	3.0948	2.5712

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	107.847	C1	C2	F5	109.878
C1	C2	H8	112.892	C2	C1	F3	109.324
C2	C1	H6	108.748	C2	C1	H7	109.420
F3	C1	H6	110.051	F3	C1	H7	109.854
F4	C2	F5	108.582	F4	C2	H8	109.136
F5	C2	H8	108.422	H6	C1	H7	109.424

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.026
2	C	0.389
3	F	-0.272
4	F	-0.255
5	F	-0.247
6	H	0.131
7	H	0.121
8	H	0.106

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

	x	y	z	Total
	-0.152	-1.224	0.317	1.273
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.826	1.229	1.054
y	1.229	-27.009	0.433
z	1.054	0.433	-24.656

Traceless
	x	y	z
x	-4.993	1.229	1.054
y	1.229	0.732	0.433
z	1.054	0.433	4.262

Polar
3z²-r²	8.523
x²-y²	-3.817
xy	1.229
xz	1.054
yz	0.433

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

	x	y	z
x	3.708	-0.005	0.025
y	-0.005	3.717	0.044
z	0.025	0.044	3.624

<r²> (average value of r²) Å²

<r²>	112.067
(<r²>)^1/2	10.586

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-31G**

	hartrees
Energy at 0K	-377.136204
Energy at 298.15K
HF Energy	-377.136204
Nuclear repulsion energy	192.006712

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 PBEPBEultrafine/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'	2972	2931	55.41	128.94	0.02	0.04
2	A'	2953	2912	30.28	60.58	0.63	0.78
3	A'	1460	1440	4.40	9.36	0.71	0.83
4	A'	1396	1377	15.67	3.62	0.69	0.82
5	A'	1376	1357	34.74	5.75	0.70	0.82
6	A'	1154	1138	110.55	5.07	0.34	0.51
7	A'	1087	1072	17.62	3.05	0.72	0.84
8	A'	856	844	27.14	6.98	0.22	0.36
9	A'	745	734	40.13	3.11	0.53	0.69
10	A'	492	485	9.35	1.71	0.75	0.86
11	A'	218	215	1.40	0.12	0.40	0.57
12	A"	3022	2980	30.30	60.54	0.75	0.86
13	A"	1368	1349	33.79	2.14	0.75	0.86
14	A"	1244	1227	10.87	17.95	0.75	0.86
15	A"	1119	1104	92.03	0.97	0.75	0.86
16	A"	938	925	56.54	4.30	0.75	0.86
17	A"	358	353	0.17	0.18	0.75	0.86
18	A"	105	103	1.50	0.02	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11430.3 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 11273.7 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 PBEPBEultrafine/6-31G**

A	B	C
0.24182	0.13839	0.11294

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.743	-0.835	0.000
C2	0.358	0.635	0.000
F3	-0.391	-1.628	0.000
F4	-0.391	0.926	1.112
F5	-0.391	0.926	-1.112
H6	1.349	-1.049	-0.900
H7	1.349	-1.049	0.900
H8	1.258	1.284	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5201	1.3839	2.3713	2.3713	1.1059	1.1059	2.1811
C2	1.5201		2.3839	1.3718	1.3718	2.1516	2.1516	1.1095
F3	1.3839	2.3839		2.7845	2.7845	2.0428	2.0428	3.3467
F4	2.3713	1.3718	2.7845		2.2231	3.3129	2.6405	2.0213
F5	2.3713	1.3718	2.7845	2.2231		2.6405	3.3129	2.0213
H6	1.1059	2.1516	2.0428	3.3129	2.6405		1.8007	2.5028
H7	1.1059	2.1516	2.0428	2.6405	3.3129	1.8007		2.5028
H8	2.1811	1.1095	3.3467	2.0213	2.0213	2.5028	2.5028

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	110.058	C1	C2	F5	110.058
C1	C2	H8	111.128	C2	C1	F3	110.265
C2	C1	H6	109.016	C2	C1	H7	109.016
F3	C1	H6	109.760	F3	C1	H7	109.760
F4	C2	F5	108.243	F4	C2	H8	108.642
F5	C2	H8	108.642	H6	C1	H7	108.999

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.040
2	C	0.399
3	F	-0.266
4	F	-0.250
5	F	-0.250
6	H	0.119
7	H	0.119
8	H	0.089

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

	x	y	z	Total
	2.592	0.063	0.000	2.593
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.834	-0.287	0.000
y	-0.287	-28.047	0.000
z	0.000	0.000	-27.692

Traceless
	x	y	z
x	3.035	-0.287	0.000
y	-0.287	-1.783	0.000
z	0.000	0.000	-1.252

Polar
3z²-r²	-2.504
x²-y²	3.212
xy	-0.287
xz	0.000
yz	0.000

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

	x	y	z
x	3.705	0.013	0.000
y	0.013	3.727	0.000
z	0.000	0.000	3.689

<r²> (average value of r²) Å²

<r²>	103.795
(<r²>)^1/2	10.188

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

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

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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