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 PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-377.160521
Energy at 298.15K
HF Energy	-377.160521
Nuclear repulsion energy	188.835684

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 PBEPBE/cc-pVDZ

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	3033	3016	30.41	51.26	0.73	0.84
2	A	2979	2962	40.10	107.80	0.32	0.49
3	A	2969	2952	18.46	134.85	0.08	0.14
4	A	1412	1404	1.88	9.79	0.71	0.83
5	A	1385	1377	18.49	4.30	0.60	0.75
6	A	1336	1329	21.92	6.11	0.73	0.84
7	A	1270	1263	20.26	3.14	0.74	0.85
8	A	1205	1198	9.58	8.82	0.73	0.85
9	A	1116	1110	86.99	5.42	0.71	0.83
10	A	1089	1083	6.61	1.74	0.40	0.57
11	A	1077	1071	238.98	0.03	0.37	0.54
12	A	1055	1049	13.01	6.06	0.57	0.73
13	A	875	869	32.85	4.49	0.39	0.56
14	A	554	551	3.02	2.11	0.47	0.64
15	A	451	449	15.03	0.90	0.73	0.85
16	A	409	407	4.52	1.80	0.56	0.72
17	A	227	225	6.80	0.07	0.61	0.76
18	A	109	108	6.20	0.02	0.73	0.84

Unscaled Zero Point Vibrational Energy (zpe) 11275.8 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 11210.4 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 PBEPBE/cc-pVDZ

A	B	C
0.29630	0.11889	0.09163

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.779	-0.586	-0.288
C2	0.470	0.021	0.330
F3	-1.901	0.105	0.153
F4	1.544	-0.774	-0.006
F5	0.691	1.275	-0.182
H6	-0.704	-0.517	-1.395
H7	-0.854	-1.653	0.016
H8	0.409	0.103	1.439

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5199	1.3897	2.3475	2.3746	1.1117	1.1113	2.2062
C2	1.5199		2.3789	1.3782	1.3723	2.1545	2.1573	1.1134
F3	1.3897	2.3789		3.5590	2.8638	2.0533	2.0507	2.6440
F4	2.3475	1.3782	3.5590		2.2266	2.6547	2.5540	2.0355
F5	2.3746	1.3723	2.8638	2.2266		2.5752	3.3167	2.0197
H6	1.1117	2.1545	2.0533	2.6547	2.5752		1.8167	3.1067
H7	1.1113	2.1573	2.0507	2.5540	3.3167	1.8167		2.5892
H8	2.2062	1.1134	2.6440	2.0355	2.0197	3.1067	2.5892

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	108.099	C1	C2	F5	110.273
C1	C2	H8	112.913	C2	C1	F3	109.611
C2	C1	H6	108.922	C2	C1	H7	109.162
F3	C1	H6	109.850	F3	C1	H7	109.661
F4	C2	F5	108.105	F4	C2	H8	109.103
F5	C2	H8	108.238	H6	C1	H7	109.617

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.163
2	C	0.281
3	F	-0.205
4	F	-0.179
5	F	-0.170
6	H	0.045
7	H	0.038
8	H	0.027

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

	x	y	z	Total
	-0.218	-1.227	0.297	1.281
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.320	1.226	1.100
y	1.226	-27.338	0.445
z	1.100	0.445	-24.814

Traceless
	x	y	z
x	-5.244	1.226	1.100
y	1.226	0.729	0.445
z	1.100	0.445	4.515

Polar
3z²-r²	9.029
x²-y²	-3.982
xy	1.226
xz	1.100
yz	0.445

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

	x	y	z
x	3.680	0.006	0.048
y	0.006	3.686	0.070
z	0.048	0.070	3.619

<r²> (average value of r²) Å²

<r²>	112.894
(<r²>)^1/2	10.625

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-377.158060
Energy at 298.15K
HF Energy	-377.158060
Nuclear repulsion energy	191.514580

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 PBEPBE/cc-pVDZ

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'	2962	2945	53.12	150.78	0.02	0.04
2	A'	2940	2923	30.04	68.91	0.60	0.75
3	A'	1408	1400	4.87	8.94	0.72	0.84
4	A'	1369	1361	27.02	3.71	0.45	0.62
5	A'	1346	1338	28.43	4.40	0.66	0.80
6	A'	1142	1135	115.60	4.36	0.43	0.60
7	A'	1066	1060	22.86	3.17	0.71	0.83
8	A'	847	843	30.64	6.20	0.22	0.36
9	A'	734	729	43.42	3.00	0.57	0.73
10	A'	496	493	9.57	1.81	0.75	0.86
11	A'	217	216	1.58	0.15	0.42	0.59
12	A"	3015	2997	27.28	67.18	0.75	0.86
13	A"	1328	1320	32.22	2.07	0.75	0.86
14	A"	1225	1218	12.55	16.50	0.75	0.86
15	A"	1092	1085	102.71	1.22	0.75	0.86
16	A"	912	907	60.54	3.10	0.75	0.86
17	A"	351	349	0.11	0.29	0.75	0.86
18	A"	103	103	1.47	0.02	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11276.1 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 11210.7 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 PBEPBE/cc-pVDZ

A	B	C
0.24227	0.13683	0.11191

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.739	-0.839	0.000
C2	0.359	0.632	0.000
F3	-0.391	-1.640	0.000
F4	-0.391	0.935	1.110
F5	-0.391	0.935	-1.110
H6	1.347	-1.053	-0.907
H7	1.347	-1.053	0.907
H8	1.268	1.280	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5191	1.3855	2.3779	2.3779	1.1126	1.1126	2.1838
C2	1.5191		2.3932	1.3739	1.3739	2.1536	2.1536	1.1162
F3	1.3855	2.3932		2.8041	2.8041	2.0467	2.0467	3.3589
F4	2.3779	1.3739	2.8041		2.2209	3.3228	2.6484	2.0263
F5	2.3779	1.3739	2.8041	2.2209		2.6484	3.3228	2.0263
H6	1.1126	2.1536	2.0467	3.3228	2.6484		1.8131	2.5043
H7	1.1126	2.1536	2.0467	2.6484	3.3228	1.8131		2.5043
H8	2.1838	1.1162	3.3589	2.0263	2.0263	2.5043	2.5043

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	110.465	C1	C2	F5	110.465
C1	C2	H8	111.007	C2	C1	F3	110.878
C2	C1	H6	108.855	C2	C1	H7	108.855
F3	C1	H6	109.543	F3	C1	H7	109.543
F4	C2	F5	107.849	F4	C2	H8	108.481
F5	C2	H8	108.481	H6	C1	H7	109.137

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.173
2	C	0.285
3	F	-0.198
4	F	-0.172
5	F	-0.172
6	H	0.036
7	H	0.036
8	H	0.012

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

	x	y	z	Total
	2.673	0.033	0.000	2.673
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.027	-0.245	0.000
y	-0.245	-28.426	0.000
z	0.000	0.000	-27.959

Traceless
	x	y	z
x	3.165	-0.245	0.000
y	-0.245	-1.932	0.000
z	0.000	0.000	-1.232

Polar
3z²-r²	-2.465
x²-y²	3.398
xy	-0.245
xz	0.000
yz	0.000

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

	x	y	z
x	3.677	0.000	0.000
y	0.000	3.709	0.000
z	0.000	0.000	3.639

<r²> (average value of r²) Å²

<r²>	104.620
(<r²>)^1/2	10.228

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

using model chemistry: PBEPBE/cc-pVDZ

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: PBEPBE/cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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