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 PBE1PBE/6-311G*

	hartrees
Energy at 0K	-377.258267
Energy at 298.15K
HF Energy	-377.258267
Nuclear repulsion energy	191.295810

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 PBE1PBE/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	3153	3022	35.45	35.02	0.64	0.78
2	A	3121	2991	29.54	101.07	0.35	0.52
3	A	3087	2959	19.56	107.85	0.08	0.15
4	A	1510	1448	3.31	7.29	0.74	0.85
5	A	1480	1419	19.08	3.22	0.49	0.66
6	A	1430	1371	24.93	5.17	0.74	0.85
7	A	1359	1303	20.64	2.84	0.75	0.85
8	A	1284	1231	11.53	8.11	0.74	0.85
9	A	1181	1132	101.37	4.63	0.70	0.83
10	A	1154	1106	11.58	1.87	0.56	0.72
11	A	1138	1091	260.63	0.31	0.40	0.57
12	A	1115	1069	20.74	5.24	0.55	0.71
13	A	923	884	36.22	4.25	0.37	0.54
14	A	585	561	4.28	1.90	0.45	0.62
15	A	480	460	18.87	0.79	0.73	0.84
16	A	432	414	5.42	1.64	0.55	0.71
17	A	243	233	8.54	0.07	0.58	0.73
18	A	121	116	8.13	0.02	0.68	0.81

Unscaled Zero Point Vibrational Energy (zpe) 11897.9 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 11404.1 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 PBE1PBE/6-311G*

A	B	C
0.30473	0.12194	0.09402

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

Geometric Data calculated at PBE1PBE/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.771	-0.587	-0.281
C2	0.467	0.021	0.326
F3	-1.875	0.108	0.150
F4	1.528	-0.759	-0.008
F5	0.678	1.257	-0.181
H6	-0.707	-0.526	-1.371
H7	-0.861	-1.631	0.033
H8	0.418	0.103	1.416

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5069	1.3740	2.3215	2.3476	1.0934	1.0931	2.1833
C2	1.5069		2.3502	1.3585	1.3529	2.1343	2.1391	1.0937
F3	1.3740	2.3502		3.5152	2.8188	2.0196	2.0164	2.6186
F4	2.3215	1.3585	3.5152		2.1952	2.6277	2.5429	2.0007
F5	2.3476	1.3529	2.8188	2.1952		2.5520	3.2790	1.9871
H6	1.0934	2.1343	2.0196	2.6277	2.5520		1.7927	3.0696
H7	1.0931	2.1391	2.0164	2.5429	3.2790	1.7927		2.5594
H8	2.1833	1.0937	2.6186	2.0007	1.9871	3.0696	2.5594

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	108.116	C1	C2	F5	110.238
C1	C2	H8	113.224	C2	C1	F3	109.244
C2	C1	H6	109.295	C2	C1	H7	109.687
F3	C1	H6	109.347	F3	C1	H7	109.106
F4	C2	F5	108.117	F4	C2	H8	108.869
F5	C2	H8	108.153	H6	C1	H7	110.145

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.193
2	C	0.256
3	F	-0.253
4	F	-0.233
5	F	-0.223
6	H	0.225
7	H	0.220
8	H	0.201

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

	x	y	z	Total
	-0.225	-1.436	0.374	1.500
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.135	1.531	1.332
y	1.531	-27.633	0.468
z	1.332	0.468	-24.618

Traceless
	x	y	z
x	-6.009	1.531	1.332
y	1.531	0.743	0.468
z	1.332	0.468	5.266

Polar
3z²-r²	10.532
x²-y²	-4.502
xy	1.531
xz	1.332
yz	0.468

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

	x	y	z
x	3.485	-0.021	0.022
y	-0.021	3.512	0.059
z	0.022	0.059	3.425

<r²> (average value of r²) Å²

<r²>	110.670
(<r²>)^1/2	10.520

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at PBE1PBE/6-311G*

	hartrees
Energy at 0K	-377.255680
Energy at 298.15K
HF Energy	-377.255680
Nuclear repulsion energy	194.032559

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 PBE1PBE/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'	3095	2966	69.57	116.09	0.07	0.14
2	A'	3075	2947	7.21	67.88	0.32	0.49
3	A'	1508	1445	7.21	6.35	0.75	0.86
4	A'	1456	1396	28.43	3.27	0.39	0.56
5	A'	1430	1371	25.88	3.18	0.72	0.84
6	A'	1205	1155	132.26	3.96	0.42	0.59
7	A'	1127	1080	25.57	3.11	0.74	0.85
8	A'	889	852	34.41	5.73	0.20	0.33
9	A'	773	741	53.21	2.63	0.58	0.74
10	A'	524	502	12.68	1.65	0.75	0.86
11	A'	232	223	2.00	0.14	0.43	0.60
12	A"	3135	3005	25.65	54.54	0.75	0.86
13	A"	1421	1362	32.74	1.84	0.75	0.86
14	A"	1299	1245	16.42	14.23	0.75	0.86
15	A"	1163	1114	116.00	1.21	0.75	0.86
16	A"	969	929	67.14	2.92	0.75	0.86
17	A"	372	357	0.15	0.27	0.75	0.86
18	A"	112	108	2.08	0.03	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11892.1 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 11398.6 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 PBE1PBE/6-311G*

A	B	C
0.24900	0.14028	0.11485

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

Geometric Data calculated at PBE1PBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.734	-0.830	0.000
C2	0.354	0.627	0.000
F3	-0.386	-1.618	0.000
F4	-0.386	0.923	1.095
F5	-0.386	0.923	-1.095
H6	1.324	-1.050	-0.895
H7	1.324	-1.050	0.895
H8	1.240	1.273	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5060	1.3695	2.3509	2.3509	1.0944	1.0944	2.1630
C2	1.5060		2.3638	1.3543	1.3543	2.1342	2.1342	1.0963
F3	1.3695	2.3638		2.7665	2.7665	2.0121	2.0121	3.3167
F4	2.3509	1.3543	2.7665		2.1896	3.2828	2.6186	1.9915
F5	2.3509	1.3543	2.7665	2.1896		2.6186	3.2828	1.9915
H6	1.0944	2.1342	2.0121	3.2828	2.6186		1.7901	2.4907
H7	1.0944	2.1342	2.0121	2.6186	3.2828	1.7901		2.4907
H8	2.1630	1.0963	3.3167	1.9915	1.9915	2.4907	2.4907

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	110.439	C1	C2	F5	110.439
C1	C2	H8	111.467	C2	C1	F3	110.497
C2	C1	H6	109.294	C2	C1	H7	109.294
F3	C1	H6	108.997	F3	C1	H7	108.997
F4	C2	F5	107.879	F4	C2	H8	108.253
F5	C2	H8	108.253	H6	C1	H7	109.749

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.183
2	C	0.262
3	F	-0.245
4	F	-0.226
5	F	-0.226
6	H	0.217
7	H	0.217
8	H	0.186

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

	x	y	z	Total
	3.097	0.098	0.000	3.098
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.995	-0.278	0.000
y	-0.278	-28.706	0.000
z	0.000	0.000	-28.291

Traceless
	x	y	z
x	3.503	-0.278	0.000
y	-0.278	-2.063	0.000
z	0.000	0.000	-1.440

Polar
3z²-r²	-2.881
x²-y²	3.711
xy	-0.278
xz	0.000
yz	0.000

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

	x	y	z
x	3.489	0.006	0.000
y	0.006	3.469	0.000
z	0.000	0.000	3.479

<r²> (average value of r²) Å²

<r²>	102.509
(<r²>)^1/2	10.125

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

using model chemistry: PBE1PBE/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: PBE1PBE/6-311G*

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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