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 B2PLYP/6-311+G(3df,2p)

	hartrees
Energy at 0K	-377.452309
Energy at 298.15K
HF Energy	-377.104268
Nuclear repulsion energy	190.852876

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/6-311+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	3152	3152	16.42	31.36	0.67	0.80
2	A	3115	3115	18.61	87.48	0.28	0.44
3	A	3086	3086	15.27	116.91	0.06	0.11
4	A	1511	1511	5.82	3.69	0.75	0.86
5	A	1462	1462	11.40	1.39	0.49	0.66
6	A	1407	1407	14.50	2.26	0.74	0.85
7	A	1353	1353	11.48	1.40	0.75	0.86
8	A	1277	1277	12.06	3.63	0.67	0.80
9	A	1163	1163	85.60	4.09	0.54	0.70
10	A	1144	1144	5.75	1.86	0.29	0.45
11	A	1104	1104	270.80	0.42	0.51	0.67
12	A	1084	1084	26.70	7.00	0.39	0.56
13	A	914	914	37.87	4.51	0.24	0.39
14	A	579	579	3.59	2.01	0.24	0.38
15	A	480	480	19.57	0.55	0.73	0.84
16	A	427	427	5.04	1.36	0.42	0.59
17	A	245	245	8.40	0.07	0.53	0.69
18	A	119	119	8.59	0.05	0.72	0.84

Unscaled Zero Point Vibrational Energy (zpe) 11810.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11810.1 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 B2PLYP/6-311+G(3df,2p)

A	B	C
0.30377	0.12119	0.09355

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

Geometric Data calculated at B2PLYP/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.774	-0.589	-0.286
C2	0.466	0.020	0.328
F3	-1.880	0.110	0.153
F4	1.531	-0.761	-0.006
F5	0.684	1.258	-0.182
H6	-0.716	-0.521	-1.371
H7	-0.866	-1.627	0.026
H8	0.417	0.103	1.413

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5111	1.3806	2.3281	2.3549	1.0886	1.0885	2.1868
C2	1.5111		2.3544	1.3626	1.3568	2.1393	2.1394	1.0891
F3	1.3806	2.3544		3.5246	2.8295	2.0190	2.0156	2.6197
F4	2.3281	1.3626	3.5246		2.1968	2.6405	2.5490	2.0008
F5	2.3549	1.3568	2.8295	2.1968		2.5571	3.2818	1.9868
H6	1.0886	2.1393	2.0190	2.6405	2.5571		1.7888	3.0697
H7	1.0885	2.1394	2.0156	2.5490	3.2818	1.7888		2.5617
H8	2.1868	1.0891	2.6197	2.0008	1.9868	3.0697	2.5617

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	108.112	C1	C2	F5	110.279
C1	C2	H8	113.500	C2	C1	F3	108.931
C2	C1	H6	109.680	C2	C1	H7	109.698
F3	C1	H6	109.134	F3	C1	H7	108.868
F4	C2	F5	107.768	F4	C2	H8	108.882
F5	C2	H8	108.144	H6	C1	H7	110.501

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.135
2	C	0.741
3	F	-0.450
4	F	-0.454
5	F	-0.457
6	H	0.167
7	H	0.161
8	H	0.159

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

	x	y	z	Total
	-0.294	-1.521	0.384	1.596
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.995	1.767	1.609
y	1.767	-28.342	0.536
z	1.609	0.536	-25.075

Traceless
	x	y	z
x	-6.286	1.767	1.609
y	1.767	0.693	0.536
z	1.609	0.536	5.593

Polar
3z²-r²	11.186
x²-y²	-4.653
xy	1.767
xz	1.609
yz	0.536

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

	x	y	z
x	4.554	-0.070	-0.026
y	-0.070	4.386	0.056
z	-0.026	0.056	4.094

<r²> (average value of r²) Å²

<r²>	111.552
(<r²>)^1/2	10.562

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at B2PLYP/6-311+G(3df,2p)

	hartrees
Energy at 0K	-377.450262
Energy at 298.15K
HF Energy	-377.102238
Nuclear repulsion energy	193.620066

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/6-311+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'	3087	3087	50.37	134.52	0.05	0.09
2	A'	3071	3071	2.72	60.94	0.30	0.46
3	A'	1505	1505	6.88	3.56	0.74	0.85
4	A'	1441	1441	12.79	1.80	0.27	0.42
5	A'	1421	1421	20.61	1.88	0.61	0.76
6	A'	1189	1189	119.09	4.40	0.17	0.30
7	A'	1105	1105	27.99	3.43	0.75	0.86
8	A'	879	879	32.40	7.54	0.10	0.18
9	A'	763	763	52.51	2.46	0.44	0.61
10	A'	517	517	11.86	1.08	0.74	0.85
11	A'	238	238	1.57	0.21	0.36	0.53
12	A"	3132	3132	12.84	47.22	0.75	0.86
13	A"	1397	1397	18.90	1.13	0.75	0.86
14	A"	1294	1294	17.09	6.41	0.75	0.86
15	A"	1138	1138	115.38	1.38	0.75	0.86
16	A"	957	957	75.87	2.37	0.75	0.86
17	A"	371	371	0.41	0.23	0.75	0.86
18	A"	119	119	2.07	0.09	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11812.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11812.0 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/6-311+G(3df,2p)

A	B	C
0.24823	0.13943	0.11433

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

Geometric Data calculated at B2PLYP/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.738	-0.833	0.000
C2	0.357	0.628	0.000
F3	-0.387	-1.623	0.000
F4	-0.387	0.926	1.096
F5	-0.387	0.926	-1.096
H6	1.323	-1.052	-0.893
H7	1.323	-1.052	0.893
H8	1.241	1.270	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5103	1.3746	2.3582	2.3582	1.0898	1.0898	2.1627
C2	1.5103		2.3711	1.3579	1.3579	2.1341	2.1341	1.0919
F3	1.3746	2.3711		2.7740	2.7740	2.0120	2.0120	3.3196
F4	2.3582	1.3579	2.7740		2.1915	3.2852	2.6228	1.9925
F5	2.3582	1.3579	2.7740	2.1915		2.6228	3.2852	1.9925
H6	1.0898	2.1341	2.0120	3.2852	2.6228		1.7860	2.4897
H7	1.0898	2.1341	2.0120	2.6228	3.2852	1.7860		2.4897
H8	2.1627	1.0919	3.3196	1.9925	1.9925	2.4897	2.4897

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	110.494	C1	C2	F5	110.494
C1	C2	H8	111.415	C2	C1	F3	110.457
C2	C1	H6	109.254	C2	C1	H7	109.254
F3	C1	H6	108.906	F3	C1	H7	108.906
F4	C2	F5	107.596	F4	C2	H8	108.361
F5	C2	H8	108.361	H6	C1	H7	110.053

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.115
2	C	0.783
3	F	-0.461
4	F	-0.455
5	F	-0.455
6	H	0.160
7	H	0.160
8	H	0.153

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

	x	y	z	Total
	3.276	0.074	0.000	3.276
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.611	-0.373	-0.007
y	-0.373	-29.222	-0.000
z	-0.007	-0.000	-29.034

Traceless
	x	y	z
x	3.517	-0.373	-0.007
y	-0.373	-1.900	-0.000
z	-0.007	-0.000	-1.617

Polar
3z²-r²	-3.234
x²-y²	3.611
xy	-0.373
xz	-0.007
yz	-0.000

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

	x	y	z
x	4.338	-0.015	0.001
y	-0.015	4.415	-0.000
z	0.001	-0.000	4.301

<r²> (average value of r²) Å²

<r²>	103.279
(<r²>)^1/2	10.163

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

using model chemistry: B2PLYP/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: B2PLYP/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)