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 B1B95/6-311G**

	hartrees
Energy at 0K	-377.534034
Energy at 298.15K
HF Energy	-377.534034
Nuclear repulsion energy	191.460785

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 B1B95/6-311G**

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	3154	3028	26.46	36.93	0.68	0.81
2	A	3117	2993	27.52	98.26	0.33	0.50
3	A	3087	2964	16.19	113.45	0.08	0.14
4	A	1496	1436	2.91	6.98	0.74	0.85
5	A	1469	1410	20.34	2.95	0.47	0.64
6	A	1416	1360	22.73	4.63	0.73	0.85
7	A	1348	1294	19.96	2.52	0.75	0.86
8	A	1273	1223	13.51	7.51	0.73	0.84
9	A	1178	1131	100.10	4.62	0.71	0.83
10	A	1146	1100	21.46	2.06	0.57	0.72
11	A	1136	1090	251.65	0.22	0.21	0.35
12	A	1112	1068	18.07	5.24	0.52	0.68
13	A	919	883	35.78	4.22	0.36	0.53
14	A	582	559	4.42	1.89	0.45	0.62
15	A	473	454	19.01	0.78	0.73	0.84
16	A	428	411	5.97	1.60	0.54	0.70
17	A	238	228	8.90	0.07	0.58	0.74
18	A	115	110	8.40	0.02	0.67	0.80

Unscaled Zero Point Vibrational Energy (zpe) 11843.9 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 11371.3 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 B1B95/6-311G**

A	B	C
0.30513	0.12215	0.09421

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

Geometric Data calculated at B1B95/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.770	-0.586	-0.285
C2	0.465	0.021	0.327
F3	-1.874	0.107	0.152
F4	1.526	-0.759	-0.006
F5	0.679	1.256	-0.181
H6	-0.703	-0.516	-1.371
H7	-0.854	-1.628	0.024
H8	0.411	0.102	1.413

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5051	1.3741	2.3190	2.3454	1.0903	1.0901	2.1792
C2	1.5051		2.3464	1.3582	1.3525	2.1287	2.1326	1.0906
F3	1.3741	2.3464		3.5116	2.8188	2.0194	2.0159	2.6096
F4	2.3190	1.3582	3.5116		2.1930	2.6242	2.5338	1.9994
F5	2.3454	1.3525	2.8188	2.1930		2.5425	3.2722	1.9857
H6	1.0903	2.1287	2.0194	2.6242	2.5425		1.7898	3.0610
H7	1.0901	2.1326	2.0159	2.5338	3.2722	1.7898		2.5537
H8	2.1792	1.0906	2.6096	1.9994	1.9857	3.0610	2.5537

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	108.065	C1	C2	F5	110.204
C1	C2	H8	113.214	C2	C1	F3	109.080
C2	C1	H6	109.158	C2	C1	H7	109.484
F3	C1	H6	109.513	F3	C1	H7	109.241
F4	C2	F5	107.994	F4	C2	H8	108.976
F5	C2	H8	108.259	H6	C1	H7	110.344

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.022
2	C	0.324
3	F	-0.260
4	F	-0.237
5	F	-0.226
6	H	0.133
7	H	0.126
8	H	0.117

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

	x	y	z	Total
	-0.250	-1.450	0.373	1.518
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.102	1.552	1.374
y	1.552	-27.568	0.499
z	1.374	0.499	-24.509

Traceless
	x	y	z
x	-6.063	1.552	1.374
y	1.552	0.737	0.499
z	1.374	0.499	5.326

Polar
3z²-r²	10.652
x²-y²	-4.534
xy	1.552
xz	1.374
yz	0.499

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

	x	y	z
x	3.533	-0.018	0.026
y	-0.018	3.535	0.059
z	0.026	0.059	3.437

<r²> (average value of r²) Å²

<r²>	110.441
(<r²>)^1/2	10.509

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at B1B95/6-311G**

	hartrees
Energy at 0K	-377.531408
Energy at 298.15K
HF Energy	-377.531408
Nuclear repulsion energy	194.315555

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 B1B95/6-311G**

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'	3092	2968	61.42	124.37	0.06	0.11
2	A'	3075	2952	4.70	65.38	0.36	0.53
3	A'	1491	1432	7.26	5.89	0.75	0.85
4	A'	1447	1389	30.91	2.98	0.34	0.51
5	A'	1418	1361	21.50	2.85	0.73	0.84
6	A'	1202	1154	132.85	4.03	0.43	0.60
7	A'	1124	1079	25.12	2.96	0.74	0.85
8	A'	888	853	34.06	5.92	0.18	0.31
9	A'	768	737	53.73	2.61	0.59	0.74
10	A'	520	499	13.24	1.60	0.75	0.86
11	A'	225	216	2.06	0.14	0.45	0.62
12	A"	3137	3012	20.55	53.91	0.75	0.86
13	A"	1406	1350	31.61	1.77	0.75	0.86
14	A"	1292	1240	18.07	13.22	0.75	0.86
15	A"	1157	1111	117.86	1.19	0.75	0.86
16	A"	962	924	62.95	2.79	0.75	0.86
17	A"	366	351	0.15	0.26	0.75	0.86
18	A"	107	103	2.10	0.04	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11838.2 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 11365.9 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 B1B95/6-311G**

A	B	C
0.24903	0.14107	0.11552

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

Geometric Data calculated at B1B95/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.737	-0.828	0.000
C2	0.356	0.627	0.000
F3	-0.387	-1.612	0.000
F4	-0.387	0.918	1.094
F5	-0.387	0.918	-1.094
H6	1.324	-1.045	-0.894
H7	1.324	-1.045	0.894
H8	1.239	1.272	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5040	1.3696	2.3472	2.3472	1.0912	1.0912	2.1597
C2	1.5040		2.3584	1.3540	1.3540	2.1285	2.1285	1.0933
F3	1.3696	2.3584		2.7562	2.7562	2.0118	2.0118	3.3103
F4	2.3472	1.3540	2.7562		2.1874	3.2760	2.6120	1.9908
F5	2.3472	1.3540	2.7562	2.1874		2.6120	3.2760	1.9908
H6	1.0912	2.1285	2.0118	3.2760	2.6120		1.7874	2.4851
H7	1.0912	2.1285	2.0118	2.6120	3.2760	1.7874		2.4851
H8	2.1597	1.0933	3.3103	1.9908	1.9908	2.4851	2.4851

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	110.318	C1	C2	F5	110.318
C1	C2	H8	111.531	C2	C1	F3	110.221
C2	C1	H6	109.171	C2	C1	H7	109.171
F3	C1	H6	109.151	F3	C1	H7	109.151
F4	C2	F5	107.755	F4	C2	H8	108.405
F5	C2	H8	108.405	H6	C1	H7	109.966

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.033
2	C	0.328
3	F	-0.252
4	F	-0.229
5	F	-0.229
6	H	0.123
7	H	0.123
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
	3.153	0.091	0.000	3.154
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.894	-0.287	0.000
y	-0.287	-28.563	0.000
z	0.000	0.000	-28.245

Traceless
	x	y	z
x	3.510	-0.287	0.000
y	-0.287	-1.994	0.000
z	0.000	0.000	-1.516

Polar
3z²-r²	-3.033
x²-y²	3.669
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	3.508	0.001	0.000
y	0.001	3.516	0.000
z	0.000	0.000	3.497

<r²> (average value of r²) Å²

<r²>	102.068
(<r²>)^1/2	10.103

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

using model chemistry: B1B95/6-311G**

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: B1B95/6-311G**

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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