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-pVTZ

	hartrees
Energy at 0K	-377.296257
Energy at 298.15K
HF Energy	-377.296257
Nuclear repulsion energy	189.240825

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-pVTZ

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	3034	3013	23.06	41.70	0.71	0.83
2	A	2985	2965	32.08	82.49	0.36	0.53
3	A	2974	2954	14.56	151.52	0.07	0.12
4	A	1437	1427	3.93	6.19	0.71	0.83
5	A	1389	1379	12.70	2.95	0.49	0.66
6	A	1342	1333	14.60	3.97	0.74	0.85
7	A	1287	1278	9.93	2.35	0.74	0.85
8	A	1220	1211	9.23	5.89	0.73	0.84
9	A	1110	1102	82.47	4.01	0.63	0.77
10	A	1092	1085	4.78	1.40	0.38	0.55
11	A	1064	1057	240.54	0.15	0.61	0.76
12	A	1043	1036	26.74	5.36	0.55	0.71
13	A	874	868	35.38	4.09	0.35	0.51
14	A	557	553	2.93	2.07	0.37	0.54
15	A	457	454	15.87	0.77	0.73	0.85
16	A	410	407	4.31	1.58	0.52	0.69
17	A	232	230	6.91	0.08	0.62	0.76
18	A	110	110	6.81	0.03	0.68	0.81

Unscaled Zero Point Vibrational Energy (zpe) 11308.6 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 11230.6 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-pVTZ

A	B	C
0.29775	0.11930	0.09196

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.778	-0.588	-0.289
C2	0.468	0.020	0.329
F3	-1.897	0.106	0.154
F4	1.542	-0.772	-0.006
F5	0.690	1.272	-0.182
H6	-0.712	-0.518	-1.385
H7	-0.861	-1.642	0.019
H8	0.414	0.104	1.427

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5178	1.3897	2.3443	2.3719	1.1006	1.1005	2.2002
C2	1.5178		2.3736	1.3760	1.3701	2.1496	2.1503	1.1022
F3	1.3897	2.3736		3.5535	2.8574	2.0396	2.0364	2.6389
F4	2.3443	1.3760	3.5535		2.2218	2.6553	2.5557	2.0227
F5	2.3719	1.3701	2.8574	2.2218		2.5725	3.3067	2.0071
H6	1.1006	2.1496	2.0396	2.6553	2.5725		1.8046	3.0920
H7	1.1005	2.1503	2.0364	2.5557	3.3067	1.8046		2.5791
H8	2.2002	1.1022	2.6389	2.0227	2.0071	3.0920	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	108.113	C1	C2	F5	110.328
C1	C2	H8	113.279	C2	C1	F3	109.364
C2	C1	H6	109.330	C2	C1	H7	109.389
F3	C1	H6	109.429	F3	C1	H7	109.173
F4	C2	F5	108.011	F4	C2	H8	108.911
F5	C2	H8	108.068	H6	C1	H7	110.140

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.087
2	C	0.299
3	F	-0.201
4	F	-0.176
5	F	-0.168
6	H	0.066
7	H	0.061
8	H	0.031

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

	x	y	z	Total
	-0.251	-1.316	0.319	1.377
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.976	1.411	1.283
y	1.411	-27.820	0.476
z	1.283	0.476	-25.080

Traceless
	x	y	z
x	-5.527	1.411	1.283
y	1.411	0.709	0.476
z	1.283	0.476	4.818

Polar
3z²-r²	9.636
x²-y²	-4.157
xy	1.411
xz	1.283
yz	0.476

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

	x	y	z
x	4.294	-0.016	0.033
y	-0.016	4.187	0.071
z	0.033	0.071	4.007

<r²> (average value of r²) Å²

<r²>	112.817
(<r²>)^1/2	10.622

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-377.294253
Energy at 298.15K
HF Energy	-377.294253
Nuclear repulsion energy	191.874590

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-pVTZ

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'	2967	2946	50.09	157.93	0.01	0.03
2	A'	2948	2928	17.73	60.24	0.61	0.76
3	A'	1432	1422	5.62	5.92	0.70	0.83
4	A'	1371	1362	10.24	2.18	0.37	0.54
5	A'	1356	1346	25.76	3.87	0.53	0.69
6	A'	1138	1130	119.17	3.09	0.29	0.45
7	A'	1064	1057	26.19	3.09	0.73	0.84
8	A'	842	836	26.95	5.75	0.18	0.31
9	A'	737	732	44.73	2.77	0.53	0.69
10	A'	497	494	9.63	1.46	0.75	0.86
11	A'	223	221	1.45	0.18	0.45	0.62
12	A"	3016	2995	19.15	57.72	0.75	0.86
13	A"	1330	1321	19.35	1.45	0.75	0.86
14	A"	1235	1227	12.84	10.89	0.75	0.86
15	A"	1085	1078	102.03	1.05	0.75	0.86
16	A"	912	905	72.59	2.63	0.75	0.86
17	A"	355	353	0.27	0.29	0.75	0.86
18	A"	108	108	1.58	0.05	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11307.7 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 11229.7 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-pVTZ

A	B	C
0.24372	0.13690	0.11201

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.738	-0.838	0.000
C2	0.359	0.630	0.000
F3	-0.389	-1.641	0.000
F4	-0.389	0.936	1.108
F5	-0.389	0.936	-1.108
H6	1.336	-1.053	-0.901
H7	1.336	-1.053	0.901
H8	1.258	1.273	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5169	1.3843	2.3766	2.3766	1.1018	1.1018	2.1743
C2	1.5169		2.3913	1.3714	1.3714	2.1446	2.1446	1.1053
F3	1.3843	2.3913		2.8053	2.8053	2.0330	2.0330	3.3475
F4	2.3766	1.3714	2.8053		2.2157	3.3117	2.6413	2.0135
F5	2.3766	1.3714	2.8053	2.2157		2.6413	3.3117	2.0135
H6	1.1018	2.1446	2.0330	3.3117	2.6413		1.8012	2.4956
H7	1.1018	2.1446	2.0330	2.6413	3.3117	1.8012		2.4956
H8	2.1743	1.1053	3.3475	2.0135	2.0135	2.4956	2.4956

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	110.645	C1	C2	F5	110.645
C1	C2	H8	111.064	C2	C1	F3	110.947
C2	C1	H6	108.930	C2	C1	H7	108.930
F3	C1	H6	109.189	F3	C1	H7	109.189
F4	C2	F5	107.770	F4	C2	H8	108.304
F5	C2	H8	108.304	H6	C1	H7	109.641

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.100
2	C	0.305
3	F	-0.193
4	F	-0.169
5	F	-0.169
6	H	0.056
7	H	0.056
8	H	0.016

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

	x	y	z	Total
	2.845	0.033	0.000	2.846
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.411	-0.296	0.000
y	-0.296	-28.814	0.000
z	0.000	0.000	-28.462

Traceless
	x	y	z
x	3.227	-0.296	0.000
y	-0.296	-1.877	0.000
z	0.000	0.000	-1.350

Polar
3z²-r²	-2.700
x²-y²	3.403
xy	-0.296
xz	0.000
yz	0.000

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

	x	y	z
x	4.161	-0.025	0.000
y	-0.025	4.244	0.000
z	0.000	0.000	4.111

<r²> (average value of r²) Å²

<r²>	104.670
(<r²>)^1/2	10.231

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

using model chemistry: PBEPBE/cc-pVTZ

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: PBEPBE/cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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