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 B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-377.484570
Energy at 298.15K
HF Energy	-377.484570
Nuclear repulsion energy	189.239724

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 B97D3/6-311+G(3df,2p)

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	3056	3017	24.14	36.29	0.72	0.83
2	A	3012	2973	27.35	93.65	0.29	0.45
3	A	2995	2956	19.31	134.25	0.06	0.11
4	A	1461	1442	4.31	4.20	0.73	0.85
5	A	1403	1385	8.96	1.56	0.53	0.70
6	A	1358	1340	13.92	2.55	0.74	0.85
7	A	1308	1291	10.06	1.64	0.75	0.86
8	A	1238	1222	9.50	3.77	0.69	0.82
9	A	1108	1094	69.77	3.49	0.30	0.46
10	A	1095	1080	21.23	2.29	0.68	0.81
11	A	1045	1032	269.16	0.37	0.44	0.61
12	A	1030	1017	35.99	6.52	0.43	0.60
13	A	873	861	43.71	4.58	0.28	0.44
14	A	558	551	2.82	2.22	0.24	0.39
15	A	465	459	18.08	0.63	0.73	0.85
16	A	412	406	3.99	1.55	0.42	0.59
17	A	240	236	7.43	0.09	0.53	0.69
18	A	114	113	7.76	0.05	0.68	0.81

Unscaled Zero Point Vibrational Energy (zpe) 11385.2 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 11237.2 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 B97D3/6-311+G(3df,2p)

A	B	C
0.29820	0.11892	0.09176

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.784	-0.584	-0.291
C2	0.470	0.021	0.327
F3	-1.900	0.112	0.156
F4	1.538	-0.778	-0.004
F5	0.702	1.269	-0.182
H6	-0.731	-0.514	-1.383
H7	-0.875	-1.631	0.019
H8	0.421	0.105	1.419

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5229	1.3891	2.3475	2.3779	1.0954	1.0956	2.2025
C2	1.5229		2.3775	1.3741	1.3677	2.1565	2.1518	1.0968
F3	1.3891	2.3775		3.5547	2.8678	2.0311	2.0264	2.6418
F4	2.3475	1.3741	3.5547		2.2175	2.6682	2.5594	2.0137
F5	2.3779	1.3677	2.8678	2.2175		2.5836	3.3070	1.9991
H6	1.0954	2.1565	2.0311	2.6682	2.5836		1.7987	3.0921
H7	1.0956	2.1518	2.0264	2.5594	3.3070	1.7987		2.5791
H8	2.2025	1.0968	2.6418	2.0137	1.9991	3.0921	2.5791

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	108.149	C1	C2	F5	110.587
C1	C2	H8	113.436	C2	C1	F3	109.372
C2	C1	H6	109.827	C2	C1	H7	109.440
F3	C1	H6	109.106	F3	C1	H7	108.711
F4	C2	F5	107.956	F4	C2	H8	108.647
F5	C2	H8	107.918	H6	C1	H7	110.362

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.184
2	C	0.743
3	F	-0.427
4	F	-0.432
5	F	-0.436
6	H	0.130
7	H	0.124
8	H	0.115

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

	x	y	z	Total
	-0.292	-1.434	0.340	1.503
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.641	1.685	1.552
y	1.685	-28.184	0.517
z	1.552	0.517	-25.047

Traceless
	x	y	z
x	-6.025	1.685	1.552
y	1.685	0.660	0.517
z	1.552	0.517	5.366

Polar
3z²-r²	10.731
x²-y²	-4.457
xy	1.685
xz	1.552
yz	0.517

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

	x	y	z
x	4.837	-0.055	-0.008
y	-0.055	4.636	0.067
z	-0.008	0.067	4.327

<r²> (average value of r²) Å²

<r²>	113.200
(<r²>)^1/2	10.640

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-377.482690
Energy at 298.15K
HF Energy	-377.482690
Nuclear repulsion energy	191.797621

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 B97D3/6-311+G(3df,2p)

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'	2987	2948	59.47	166.99	0.01	0.02
2	A'	2971	2932	10.17	51.34	0.70	0.83
3	A'	1455	1436	5.23	4.24	0.72	0.84
4	A'	1386	1368	6.00	1.19	0.26	0.42
5	A'	1368	1350	25.51	3.27	0.52	0.68
6	A'	1134	1120	124.15	3.89	0.12	0.22
7	A'	1056	1043	32.84	3.45	0.75	0.86
8	A'	834	823	31.22	7.17	0.13	0.22
9	A'	739	729	49.66	2.82	0.42	0.59
10	A'	500	494	9.74	1.17	0.74	0.85
11	A'	231	228	1.42	0.26	0.35	0.52
12	A"	3035	2996	19.67	53.97	0.75	0.86
13	A"	1345	1327	15.76	1.25	0.75	0.86
14	A"	1253	1237	12.96	6.94	0.75	0.86
15	A"	1082	1068	107.49	1.18	0.75	0.86
16	A"	910	899	95.44	2.62	0.75	0.86
17	A"	362	357	0.50	0.28	0.75	0.86
18	A"	116	114	1.84	0.10	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11381.9 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 11233.9 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 B97D3/6-311+G(3df,2p)

A	B	C
0.24517	0.13579	0.11125

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.735	-0.843	0.000
C2	0.356	0.631	0.000
F3	-0.387	-1.651	0.000
F4	-0.387	0.943	1.106
F5	-0.387	0.943	-1.106
H6	1.327	-1.059	-0.898
H7	1.327	-1.059	0.898
H8	1.254	1.267	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5214	1.3830	2.3820	2.3820	1.0969	1.0969	2.1725
C2	1.5214		2.3994	1.3687	1.3687	2.1457	2.1457	1.1002
F3	1.3830	2.3994		2.8199	2.8199	2.0238	2.0238	3.3474
F4	2.3820	1.3687	2.8199		2.2113	3.3112	2.6446	2.0052
F5	2.3820	1.3687	2.8199	2.2113		2.6446	3.3112	2.0052
H6	1.0969	2.1457	2.0238	3.3112	2.6446		1.7954	2.4943
H7	1.0969	2.1457	2.0238	2.6446	3.3112	1.7954		2.4943
H8	2.1725	1.1002	3.3474	2.0052	2.0052	2.4943	2.4943

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	110.896	C1	C2	F5	110.896
C1	C2	H8	110.905	C2	C1	F3	111.317
C2	C1	H6	108.993	C2	C1	H7	108.993
F3	C1	H6	108.838	F3	C1	H7	108.838
F4	C2	F5	107.759	F4	C2	H8	108.130
F5	C2	H8	108.130	H6	C1	H7	109.851

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.171
2	C	0.778
3	F	-0.438
4	F	-0.435
5	F	-0.435
6	H	0.125
7	H	0.125
8	H	0.110

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

	x	y	z	Total
	3.101	0.038	0.000	3.101
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.535	-0.378	0.000
y	-0.378	-29.128	0.000
z	0.000	0.000	-28.834

Traceless
	x	y	z
x	3.446	-0.378	0.000
y	-0.378	-1.944	0.000
z	0.000	0.000	-1.502

Polar
3z²-r²	-3.005
x²-y²	3.594
xy	-0.378
xz	0.000
yz	0.000

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

	x	y	z
x	4.578	-0.028	0.000
y	-0.028	4.709	0.000
z	0.000	0.000	4.539

<r²> (average value of r²) Å²

<r²>	105.193
(<r²>)^1/2	10.256

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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