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)

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Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-377.201260
Energy at 298.15K
HF Energy	-376.951571
Nuclear repulsion energy	190.567205

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 B2PLYP/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	3178	3016	37.43	33.16	0.66	0.80
2	A	3148	2989	28.21	93.96	0.35	0.52
3	A	3114	2955	18.38	93.57	0.09	0.17
4	A	1555	1476	2.90	9.45	0.73	0.85
5	A	1500	1424	13.51	3.12	0.66	0.79
6	A	1455	1381	28.80	5.17	0.74	0.85
7	A	1381	1310	27.78	3.37	0.75	0.86
8	A	1288	1222	9.74	9.66	0.73	0.84
9	A	1186	1126	92.89	5.01	0.69	0.82
10	A	1170	1110	8.01	2.49	0.50	0.67
11	A	1143	1085	200.86	1.44	0.45	0.63
12	A	1115	1059	30.84	6.22	0.50	0.66
13	A	934	887	32.94	5.43	0.34	0.50
14	A	576	546	4.21	1.81	0.40	0.57
15	A	485	460	18.37	0.78	0.72	0.84
16	A	427	405	5.57	1.53	0.54	0.70
17	A	241	228	8.07	0.05	0.54	0.70
18	A	124	118	7.10	0.01	0.72	0.84

Unscaled Zero Point Vibrational Energy (zpe) 12009.1 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 11399.0 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 B2PLYP/6-31G*

A	B	C
0.30147	0.12175	0.09358

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.763	-0.608	-0.275
C2	0.468	0.022	0.332
F3	-1.875	0.101	0.145
F4	1.547	-0.746	-0.012
F5	0.649	1.270	-0.183
H6	-0.687	-0.564	-1.364
H7	-0.848	-1.647	0.051
H8	0.420	0.101	1.420

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5104	1.3842	2.3287	2.3512	1.0927	1.0926	2.1850
C2	1.5104		2.3527	1.3682	1.3621	2.1341	2.1447	1.0920
F3	1.3842	2.3527		3.5290	2.8011	2.0322	2.0294	2.6258
F4	2.3287	1.3682	3.5290		2.2139	2.6172	2.5600	2.0102
F5	2.3512	1.3621	2.8011	2.2139		2.5577	3.2874	1.9971
H6	1.0927	2.1341	2.0322	2.6172	2.5577		1.7897	3.0689
H7	1.0926	2.1447	2.0294	2.5600	3.2874	1.7897		2.5572
H8	2.1850	1.0920	2.6258	2.0102	1.9971	3.0689	2.5572

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	107.885	C1	C2	F5	109.765
C1	C2	H8	113.216	C2	C1	F3	108.660
C2	C1	H6	109.085	C2	C1	H7	109.921
F3	C1	H6	109.704	F3	C1	H7	109.481
F4	C2	F5	108.362	F4	C2	H8	109.072
F5	C2	H8	108.436	H6	C1	H7	109.968

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.009
2	C	0.445
3	F	-0.317
4	F	-0.303
5	F	-0.293
6	H	0.170
7	H	0.160
8	H	0.148

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

	x	y	z	Total
	-0.169	-1.389	0.364	1.446
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.524	1.397	1.204
y	1.397	-27.238	0.482
z	1.204	0.482	-24.562

Traceless
	x	y	z
x	-5.624	1.397	1.204
y	1.397	0.805	0.482
z	1.204	0.482	4.819

Polar
3z²-r²	9.639
x²-y²	-4.286
xy	1.397
xz	1.204
yz	0.482

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

	x	y	z
x	3.440	-0.031	-0.003
y	-0.031	3.486	0.026
z	-0.003	0.026	3.392

<r²> (average value of r²) Å²

<r²>	110.870
(<r²>)^1/2	10.529

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-377.198717
Energy at 298.15K
HF Energy	-376.948918
Nuclear repulsion energy	193.526704

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 B2PLYP/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'	3120	2961	66.77	101.08	0.09	0.16
2	A'	3100	2942	8.94	66.20	0.31	0.48
3	A'	1552	1473	4.07	8.44	0.73	0.85
4	A'	1478	1403	18.17	2.75	0.57	0.73
5	A'	1459	1385	36.59	4.72	0.69	0.81
6	A'	1203	1142	108.95	5.63	0.42	0.59
7	A'	1123	1066	15.42	3.11	0.75	0.86
8	A'	902	856	35.18	7.25	0.18	0.30
9	A'	770	731	48.44	2.89	0.53	0.69
10	A'	509	483	11.71	1.55	0.75	0.86
11	A'	233	221	1.76	0.11	0.39	0.57
12	A"	3158	2998	27.63	53.53	0.75	0.86
13	A"	1449	1375	37.43	2.02	0.75	0.86
14	A"	1303	1237	13.69	16.68	0.75	0.86
15	A"	1176	1116	87.61	0.90	0.75	0.86
16	A"	992	941	65.22	4.08	0.75	0.86
17	A"	376	356	0.13	0.16	0.75	0.86
18	A"	112	106	1.93	0.02	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12005.9 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 11396.0 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 B2PLYP/6-31G*

A	B	C
0.24423	0.14145	0.11546

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.748	-0.826	0.000
C2	0.359	0.633	0.000
F3	-0.391	-1.605	0.000
F4	-0.391	0.911	1.104
F5	-0.391	0.911	-1.104
H6	1.338	-1.047	-0.894
H7	1.338	-1.047	0.894
H8	1.236	1.289	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5097	1.3802	2.3527	2.3527	1.0937	1.0937	2.1703
C2	1.5097		2.3601	1.3636	1.3636	2.1399	2.1399	1.0946
F3	1.3802	2.3601		2.7477	2.7477	2.0253	2.0253	3.3196
F4	2.3527	1.3636	2.7477		2.2080	3.2891	2.6211	2.0018
F5	2.3527	1.3636	2.7477	2.2080		2.6211	3.2891	2.0018
H6	1.0937	2.1399	2.0253	3.2891	2.6211		1.7880	2.5033
H7	1.0937	2.1399	2.0253	2.6211	3.2891	1.7880		2.5033
H8	2.1703	1.0946	3.3196	2.0018	2.0018	2.5033	2.5033

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	109.826	C1	C2	F5	109.826
C1	C2	H8	111.898	C2	C1	F3	109.420
C2	C1	H6	109.528	C2	C1	H7	109.528
F3	C1	H6	109.350	F3	C1	H7	109.350
F4	C2	F5	108.112	F4	C2	H8	108.544
F5	C2	H8	108.544	H6	C1	H7	109.650

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.002
2	C	0.456
3	F	-0.310
4	F	-0.296
5	F	-0.296
6	H	0.157
7	H	0.157
8	H	0.131

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

	x	y	z	Total
	2.953	0.123	0.000	2.956
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.787	-0.296	-0.008
y	-0.296	-28.301	0.001
z	-0.008	0.001	-27.994

Traceless
	x	y	z
x	3.361	-0.296	-0.008
y	-0.296	-1.911	0.001
z	-0.008	0.001	-1.450

Polar
3z²-r²	-2.899
x²-y²	3.514
xy	-0.296
xz	-0.008
yz	0.001

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

	x	y	z
x	3.469	0.022	0.002
y	0.022	3.434	-0.001
z	0.002	-0.001	3.480

<r²> (average value of r²) Å²

<r²>	102.268
(<r²>)^1/2	10.113

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

using model chemistry: B2PLYP/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: B2PLYP/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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