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 mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-377.456457
Energy at 298.15K
HF Energy	-377.456457
Nuclear repulsion energy	192.040718

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 mPW1PW91/6-31G(2df,p)

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	3133	2991	29.27	39.55	0.71	0.83
2	A	3079	2940	39.51	64.61	0.38	0.55
3	A	3069	2930	14.33	116.54	0.09	0.16
4	A	1505	1437	2.43	6.99	0.72	0.84
5	A	1470	1403	16.28	2.69	0.68	0.81
6	A	1426	1362	23.25	3.67	0.74	0.85
7	A	1358	1297	19.89	2.48	0.75	0.86
8	A	1278	1220	14.64	7.03	0.72	0.84
9	A	1194	1140	92.56	4.03	0.64	0.78
10	A	1168	1115	211.06	0.72	0.57	0.73
11	A	1151	1099	8.22	3.90	0.75	0.86
12	A	1137	1086	15.98	3.66	0.24	0.39
13	A	923	881	22.68	4.69	0.31	0.48
14	A	589	562	3.53	1.59	0.35	0.52
15	A	477	456	14.34	0.60	0.73	0.84
16	A	431	412	5.15	1.27	0.48	0.65
17	A	236	225	6.45	0.04	0.55	0.71
18	A	116	111	6.03	0.01	0.65	0.78

Unscaled Zero Point Vibrational Energy (zpe) 11869.9 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 11332.1 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 mPW1PW91/6-31G(2df,p)

A	B	C
0.30787	0.12299	0.09482

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

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.774	-0.596	-0.270
C2	0.472	0.021	0.326
F3	-1.863	0.111	0.144
F4	1.529	-0.746	-0.013
F5	0.662	1.252	-0.182
H6	-0.700	-0.564	-1.362
H7	-0.859	-1.636	0.060
H8	0.418	0.099	1.418

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5130	1.3631	2.3222	2.3419	1.0949	1.0942	2.1805
C2	1.5130		2.3443	1.3489	1.3447	2.1363	2.1422	1.0965
F3	1.3631	2.3443		3.5024	2.7897	2.0189	2.0172	2.6132
F4	2.3222	1.3489	3.5024		2.1842	2.6116	2.5496	1.9990
F5	2.3419	1.3447	2.7897	2.1842		2.5577	3.2727	1.9872
H6	1.0949	2.1363	2.0189	2.6116	2.5577		1.7880	3.0688
H7	1.0942	2.1422	2.0172	2.5496	3.2727	1.7880		2.5469
H8	2.1805	1.0965	2.6132	1.9990	1.9872	3.0688	2.5469

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	108.331	C1	C2	F5	109.927
C1	C2	H8	112.374	C2	C1	F3	109.079
C2	C1	H6	108.947	C2	C1	H7	109.444
F3	C1	H6	109.965	F3	C1	H7	109.861
F4	C2	F5	108.357	F4	C2	H8	109.226
F5	C2	H8	108.547	H6	C1	H7	109.526

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.141
2	C	0.135
3	F	-0.156
4	F	-0.127
5	F	-0.124
6	H	0.151
7	H	0.143
8	H	0.119

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

	x	y	z	Total
	-0.199	-1.281	0.335	1.339
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.801	1.407	1.203
y	1.407	-26.984	0.417
z	1.203	0.417	-24.356

Traceless
	x	y	z
x	-5.131	1.407	1.203
y	1.407	0.594	0.417
z	1.203	0.417	4.537

Polar
3z²-r²	9.074
x²-y²	-3.816
xy	1.407
xz	1.203
yz	0.417

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

	x	y	z
x	3.857	0.012	0.032
y	0.012	3.811	0.041
z	0.032	0.041	3.726

<r²> (average value of r²) Å²

<r²>	109.453
(<r²>)^1/2	10.462

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-377.454759
Energy at 298.15K
HF Energy	-377.454759
Nuclear repulsion energy	194.898403

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 mPW1PW91/6-31G(2df,p)

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'	3067	2928	58.44	121.53	0.02	0.04
2	A'	3050	2912	16.11	47.53	0.75	0.86
3	A'	1500	1432	4.84	6.36	0.72	0.84
4	A'	1448	1383	24.85	2.05	0.50	0.66
5	A'	1427	1363	22.43	3.55	0.71	0.83
6	A'	1215	1160	116.19	4.32	0.32	0.48
7	A'	1145	1093	18.80	2.61	0.75	0.85
8	A'	889	849	24.47	6.91	0.19	0.32
9	A'	777	742	42.40	2.35	0.47	0.64
10	A'	527	503	10.83	1.19	0.75	0.86
11	A'	230	219	1.41	0.09	0.36	0.53
12	A"	3118	2977	24.31	51.07	0.75	0.86
13	A"	1420	1356	30.12	1.48	0.75	0.86
14	A"	1295	1236	19.00	12.26	0.75	0.86
15	A"	1178	1124	98.44	0.90	0.75	0.86
16	A"	975	931	42.87	2.96	0.75	0.86
17	A"	368	351	0.20	0.12	0.75	0.86
18	A"	109	105	1.65	0.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11869.1 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 11331.5 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 mPW1PW91/6-31G(2df,p)

A	B	C
0.25059	0.14203	0.11645

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

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.735	-0.832	0.000
C2	0.352	0.630	0.000
F3	-0.387	-1.601	0.000
F4	-0.387	0.914	1.089
F5	-0.387	0.914	-1.089
H6	1.332	-1.047	-0.893
H7	1.332	-1.047	0.893
H8	1.244	1.272	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5119	1.3602	2.3440	2.3440	1.0954	1.0954	2.1650
C2	1.5119		2.3507	1.3463	1.3463	2.1381	2.1381	1.0984
F3	1.3602	2.3507		2.7409	2.7409	2.0146	2.0146	3.3037
F4	2.3440	1.3463	2.7409		2.1782	3.2755	2.6151	1.9930
F5	2.3440	1.3463	2.7409	2.1782		2.6151	3.2755	1.9930
H6	1.0954	2.1381	2.0146	3.2755	2.6151		1.7860	2.4869
H7	1.0954	2.1381	2.0146	2.6151	3.2755	1.7860		2.4869
H8	2.1650	1.0984	3.3037	1.9930	1.9930	2.4869	2.4869

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	110.052	C1	C2	F5	110.052
C1	C2	H8	111.085	C2	C1	F3	109.752
C2	C1	H6	109.136	C2	C1	H7	109.136
F3	C1	H6	109.789	F3	C1	H7	109.789
F4	C2	F5	107.983	F4	C2	H8	108.799
F5	C2	H8	108.799	H6	C1	H7	109.219

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.136
2	C	0.157
3	F	-0.153
4	F	-0.128
5	F	-0.128
6	H	0.142
7	H	0.142
8	H	0.105

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

	x	y	z	Total
	2.713	0.071	0.000	2.714
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.705	-0.318	0.000
y	-0.318	-27.839	0.000
z	0.000	0.000	-27.596

Traceless
	x	y	z
x	3.012	-0.318	0.000
y	-0.318	-1.689	0.000
z	0.000	0.000	-1.323

Polar
3z²-r²	-2.647
x²-y²	3.134
xy	-0.318
xz	0.000
yz	0.000

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

	x	y	z
x	3.795	-0.011	0.000
y	-0.011	3.871	0.000
z	0.000	0.000	3.778

<r²> (average value of r²) Å²

<r²>	101.214
(<r²>)^1/2	10.061

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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: mPW1PW91/6-31G(2df,p)

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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