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 BLYP/6-311G**

	hartrees
Energy at 0K	-377.582383
Energy at 298.15K
HF Energy	-377.582383
Nuclear repulsion energy	187.808734

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 BLYP/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	3031	3019	32.76	38.85	0.69	0.82
2	A	2997	2985	28.63	112.75	0.34	0.51
3	A	2972	2960	19.32	121.16	0.08	0.14
4	A	1451	1445	2.77	8.11	0.73	0.85
5	A	1398	1392	10.26	3.71	0.54	0.70
6	A	1358	1353	17.73	5.77	0.74	0.85
7	A	1297	1292	15.70	3.16	0.75	0.86
8	A	1221	1216	6.78	8.38	0.74	0.85
9	A	1095	1091	19.40	1.41	0.24	0.39
10	A	1082	1078	70.16	4.33	0.75	0.86
11	A	1022	1018	252.13	0.06	0.55	0.71
12	A	1008	1004	10.76	6.33	0.55	0.71
13	A	864	861	49.74	4.74	0.38	0.56
14	A	546	544	3.55	2.35	0.43	0.60
15	A	456	454	18.75	0.99	0.73	0.85
16	A	404	403	4.22	1.98	0.56	0.72
17	A	234	233	8.20	0.10	0.60	0.75
18	A	113	113	7.65	0.03	0.67	0.80

Unscaled Zero Point Vibrational Energy (zpe) 11274.4 cm^-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 11230.5 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 BLYP/6-311G**

A	B	C
0.29285	0.11750	0.09054

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.779	-0.592	-0.296
C2	0.469	0.021	0.333
F3	-1.913	0.103	0.157
F4	1.555	-0.779	-0.004
F5	0.694	1.284	-0.183
H6	-0.715	-0.509	-1.390
H7	-0.863	-1.646	0.008
H8	0.415	0.103	1.428

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5254	1.4057	2.3588	2.3880	1.0995	1.0996	2.2092
C2	1.5254		2.3899	1.3904	1.3825	2.1564	2.1582	1.0998
F3	1.4057	2.3899		3.5821	2.8824	2.0503	2.0458	2.6531
F4	2.3588	1.3904	3.5821		2.2421	2.6727	2.5684	2.0319
F5	2.3880	1.3825	2.8824	2.2421		2.5802	3.3234	2.0169
H6	1.0995	2.1564	2.0503	2.6727	2.5802		1.8078	3.0975
H7	1.0996	2.1582	2.0458	2.5684	3.3234	1.8078		2.5904
H8	2.2092	1.0998	2.6531	2.0319	2.0169	3.0975	2.5904

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	107.901	C1	C2	F5	110.315
C1	C2	H8	113.610	C2	C1	F3	109.175
C2	C1	H6	109.399	C2	C1	H7	109.538
F3	C1	H6	109.247	F3	C1	H7	108.879
F4	C2	F5	107.914	F4	C2	H8	108.800
F5	C2	H8	108.149	H6	C1	H7	110.582

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.048
2	C	0.313
3	F	-0.250
4	F	-0.224
5	F	-0.212
6	H	0.114
7	H	0.108
8	H	0.102

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

	x	y	z	Total
	-0.231	-1.376	0.342	1.437
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.412	1.458	1.309
y	1.458	-27.908	0.485
z	1.309	0.485	-24.969

Traceless
	x	y	z
x	-5.973	1.458	1.309
y	1.458	0.782	0.485
z	1.309	0.485	5.191

Polar
3z²-r²	10.381
x²-y²	-4.504
xy	1.458
xz	1.309
yz	0.485

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

	x	y	z
x	3.842	-0.019	0.041
y	-0.019	3.798	0.071
z	0.041	0.071	3.650

<r²> (average value of r²) Å²

<r²>	114.338
(<r²>)^1/2	10.693

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at BLYP/6-311G**

	hartrees
Energy at 0K	-377.579468
Energy at 298.15K
HF Energy	-377.579468
Nuclear repulsion energy	190.493498

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 BLYP/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'	2966	2954	66.66	151.40	0.02	0.04
2	A'	2951	2940	8.35	59.37	0.69	0.81
3	A'	1446	1440	5.67	7.24	0.73	0.85
4	A'	1384	1378	7.34	2.33	0.47	0.64
5	A'	1355	1350	30.45	5.56	0.57	0.73
6	A'	1107	1103	119.83	3.34	0.38	0.55
7	A'	1030	1026	22.76	3.13	0.73	0.85
8	A'	829	826	35.71	6.13	0.18	0.30
9	A'	723	720	49.97	3.41	0.57	0.72
10	A'	487	485	10.01	1.90	0.75	0.86
11	A'	224	223	1.78	0.20	0.46	0.63
12	A"	3009	2997	25.92	61.80	0.75	0.86
13	A"	1343	1338	20.76	2.42	0.75	0.86
14	A"	1237	1232	9.23	14.75	0.75	0.86
15	A"	1070	1066	79.10	0.94	0.75	0.86
16	A"	899	895	104.03	3.42	0.75	0.86
17	A"	355	354	0.17	0.39	0.75	0.86
18	A"	106	106	1.78	0.05	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11260.1 cm^-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 11216.2 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 BLYP/6-311G**

A	B	C
0.23921	0.13535	0.11059

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.749	-0.840	0.000
C2	0.364	0.636	0.000
F3	-0.393	-1.651	0.000
F4	-0.393	0.940	1.119
F5	-0.393	0.940	-1.119
H6	1.340	-1.059	-0.902
H7	1.340	-1.059	0.902
H8	1.255	1.287	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5251	1.3999	2.3920	2.3920	1.1011	1.1011	2.1863
C2	1.5251		2.4083	1.3843	1.3843	2.1540	2.1540	1.1033
F3	1.3999	2.4083		2.8213	2.8213	2.0416	2.0416	3.3679
F4	2.3920	1.3843	2.8213		2.2370	3.3291	2.6543	2.0214
F5	2.3920	1.3843	2.8213	2.2370		2.6543	3.3291	2.0214
H6	1.1011	2.1540	2.0416	3.3291	2.6543		1.8048	2.5149
H7	1.1011	2.1540	2.0416	2.6543	3.3291	1.8048		2.5149
H8	2.1863	1.1033	3.3679	2.0214	2.0214	2.5149	2.5149

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	110.506	C1	C2	F5	110.506
C1	C2	H8	111.565	C2	C1	F3	110.767
C2	C1	H6	109.143	C2	C1	H7	109.143
F3	C1	H6	108.848	F3	C1	H7	108.848
F4	C2	F5	107.799	F4	C2	H8	108.170
F5	C2	H8	108.170	H6	C1	H7	110.082

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.060
2	C	0.317
3	F	-0.241
4	F	-0.216
5	F	-0.216
6	H	0.104
7	H	0.104
8	H	0.086

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

	x	y	z	Total
	3.021	0.082	0.000	3.022
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.277	-0.269	0.000
y	-0.269	-29.028	0.000
z	0.000	0.000	-28.583

Traceless
	x	y	z
x	3.529	-0.269	0.000
y	-0.269	-2.098	0.000
z	0.000	0.000	-1.431

Polar
3z²-r²	-2.862
x²-y²	3.751
xy	-0.269
xz	0.000
yz	0.000

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

	x	y	z
x	3.752	-0.003	0.000
y	-0.003	3.813	0.000
z	0.000	0.000	3.750

<r²> (average value of r²) Å²

<r²>	105.865
(<r²>)^1/2	10.289

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

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

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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