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 B3PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-377.447445
Energy at 298.15K
HF Energy	-377.447445
Nuclear repulsion energy	189.764660

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 B3PW91/aug-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	3148	3037	15.69	34.13	0.71	0.83
2	A	3108	2998	20.16	95.09	0.25	0.41
3	A	3076	2967	16.26	125.16	0.05	0.10
4	A	1462	1411	7.59	3.84	0.74	0.85
5	A	1432	1382	12.37	1.47	0.56	0.72
6	A	1367	1319	14.31	2.32	0.74	0.85
7	A	1313	1267	8.73	1.38	0.75	0.86
8	A	1248	1203	12.99	3.52	0.67	0.80
9	A	1150	1110	78.83	4.12	0.64	0.78
10	A	1121	1081	13.54	1.85	0.21	0.35
11	A	1093	1054	278.45	0.07	0.70	0.82
12	A	1074	1036	17.79	7.18	0.40	0.57
13	A	897	865	36.29	4.37	0.25	0.39
14	A	566	546	3.30	1.96	0.25	0.40
15	A	467	450	18.39	0.57	0.73	0.84
16	A	418	403	5.28	1.31	0.43	0.61
17	A	240	232	7.99	0.07	0.54	0.70
18	A	112	108	8.14	0.05	0.71	0.83

Unscaled Zero Point Vibrational Energy (zpe) 11646.5 cm^-1
Scaled (by 0.9646) Zero Point Vibrational Energy (zpe) 11234.2 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 B3PW91/aug-cc-pVDZ

A	B	C
0.29973	0.11986	0.09251

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

Geometric Data calculated at B3PW91/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.778	-0.584	-0.293
C2	0.464	0.019	0.327
F3	-1.891	0.111	0.157
F4	1.534	-0.773	-0.003
F5	0.698	1.265	-0.182
H6	-0.726	-0.508	-1.387
H7	-0.870	-1.634	0.017
H8	0.414	0.105	1.422

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5135	1.3877	2.3375	2.3682	1.0984	1.0986	2.1988
C2	1.5135		2.3635	1.3717	1.3657	2.1527	2.1475	1.0992
F3	1.3877	2.3635		3.5414	2.8549	2.0310	2.0270	2.6297
F4	2.3375	1.3717	3.5414		2.2097	2.6634	2.5542	2.0141
F5	2.3682	1.3657	2.8549	2.2097		2.5737	3.3021	1.9997
H6	1.0984	2.1527	2.0310	2.6634	2.5737		1.8055	3.0931
H7	1.0986	2.1475	2.0270	2.5542	3.3021	1.8055		2.5786
H8	2.1988	1.0992	2.6297	2.0141	1.9997	3.0931	2.5786

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	108.122	C1	C2	F5	110.574
C1	C2	H8	113.668	C2	C1	F3	109.030
C2	C1	H6	109.995	C2	C1	H7	109.574
F3	C1	H6	109.007	F3	C1	H7	108.672
F4	C2	F5	107.654	F4	C2	H8	108.697
F5	C2	H8	107.951	H6	C1	H7	110.529

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.729
2	C	1.156
3	F	-0.424
4	F	-0.438
5	F	-0.429
6	H	-0.163
7	H	-0.150
8	H	-0.281

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

	x	y	z	Total
	-0.313	-1.486	0.355	1.560
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.726	1.707	1.579
y	1.707	-28.126	0.530
z	1.579	0.530	-24.900

Traceless
	x	y	z
x	-6.213	1.707	1.579
y	1.707	0.687	0.530
z	1.579	0.530	5.526

Polar
3z²-r²	11.052
x²-y²	-4.600
xy	1.707
xz	1.579
yz	0.530

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

	x	y	z
x	4.669	-0.057	-0.019
y	-0.057	4.492	0.061
z	-0.019	0.061	4.208

<r²> (average value of r²) Å²

<r²>	112.489
(<r²>)^1/2	10.606

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at B3PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-377.445483
Energy at 298.15K
HF Energy	-377.445483
Nuclear repulsion energy	192.465603

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 B3PW91/aug-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'	3078	2969	50.75	143.21	0.05	0.10
2	A'	3062	2954	3.54	68.38	0.26	0.41
3	A'	1456	1405	8.97	3.50	0.73	0.85
4	A'	1415	1365	19.94	2.24	0.39	0.57
5	A'	1382	1333	14.54	1.34	0.69	0.81
6	A'	1180	1138	118.15	4.10	0.18	0.30
7	A'	1094	1055	31.37	3.67	0.75	0.85
8	A'	869	839	30.49	7.45	0.10	0.18
9	A'	751	725	50.69	2.33	0.46	0.63
10	A'	505	487	11.42	1.08	0.74	0.85
11	A'	228	220	1.48	0.20	0.38	0.55
12	A"	3129	3018	12.89	49.35	0.75	0.86
13	A"	1357	1309	19.25	1.06	0.75	0.86
14	A"	1266	1221	19.36	6.50	0.75	0.86
15	A"	1118	1078	122.60	1.66	0.75	0.86
16	A"	936	903	65.37	2.23	0.75	0.86
17	A"	364	351	0.48	0.25	0.75	0.86
18	A"	112	108	1.97	0.09	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11650.5 cm^-1
Scaled (by 0.9646) Zero Point Vibrational Energy (zpe) 11238.0 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 B3PW91/aug-cc-pVDZ

A	B	C
0.24584	0.13750	0.11271

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

Geometric Data calculated at B3PW91/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.738	-0.837	0.000
C2	0.359	0.627	0.000
F3	-0.389	-1.636	0.000
F4	-0.389	0.935	1.102
F5	-0.389	0.935	-1.102
H6	1.329	-1.057	-0.901
H7	1.329	-1.057	0.901
H8	1.253	1.271	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5118	1.3815	2.3710	2.3710	1.0998	1.0998	2.1699
C2	1.5118		2.3836	1.3666	1.3666	2.1421	2.1421	1.1020
F3	1.3815	2.3836		2.7976	2.7976	2.0239	2.0239	3.3390
F4	2.3710	1.3666	2.7976		2.2037	3.3060	2.6379	2.0054
F5	2.3710	1.3666	2.7976	2.2037		2.6379	3.3060	2.0054
H6	1.0998	2.1421	2.0239	3.3060	2.6379		1.8019	2.4979
H7	1.0998	2.1421	2.0239	2.6379	3.3060	1.8019		2.4979
H8	2.1699	1.1020	3.3390	2.0054	2.0054	2.4979	2.4979

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	110.813	C1	C2	F5	110.813
C1	C2	H8	111.263	C2	C1	F3	110.861
C2	C1	H6	109.204	C2	C1	H7	109.204
F3	C1	H6	108.776	F3	C1	H7	108.776
F4	C2	F5	107.464	F4	C2	H8	108.174
F5	C2	H8	108.174	H6	C1	H7	110.011

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.741
2	C	1.184
3	F	-0.426
4	F	-0.438
5	F	-0.438
6	H	-0.177
7	H	-0.177
8	H	-0.270

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

	x	y	z	Total
	3.222	0.045	0.000	3.223
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.412	-0.360	0.000
y	-0.360	-29.073	0.000
z	0.000	0.000	-28.793

Traceless
	x	y	z
x	3.520	-0.360	0.000
y	-0.360	-1.970	0.000
z	0.000	0.000	-1.550

Polar
3z²-r²	-3.100
x²-y²	3.660
xy	-0.360
xz	0.000
yz	0.000

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

	x	y	z
x	4.460	-0.024	0.000
y	-0.024	4.541	0.000
z	0.000	0.000	4.402

<r²> (average value of r²) Å²

<r²>	104.279
(<r²>)^1/2	10.212

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

using model chemistry: B3PW91/aug-cc-pVDZ

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: B3PW91/aug-cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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