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 B3LYP/6-31G*

	hartrees
Energy at 0K	-377.520624
Energy at 298.15K
HF Energy	-377.520624
Nuclear repulsion energy	190.262026

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 B3LYP/6-31G*

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	3129	3005	42.47	35.11	0.67	0.80
2	A	3098	2975	31.63	96.99	0.36	0.53
3	A	3071	2949	20.37	99.18	0.09	0.17
4	A	1533	1472	2.61	9.78	0.73	0.84
5	A	1479	1420	11.47	3.58	0.69	0.82
6	A	1438	1381	30.04	5.60	0.74	0.85
7	A	1366	1312	28.29	3.53	0.75	0.86
8	A	1276	1225	9.68	9.87	0.73	0.85
9	A	1171	1125	86.91	4.29	0.63	0.77
10	A	1149	1104	12.95	3.09	0.62	0.77
11	A	1131	1086	215.23	0.97	0.44	0.61
12	A	1107	1063	23.89	6.15	0.51	0.68
13	A	921	884	30.92	5.39	0.35	0.52
14	A	573	550	3.84	1.79	0.41	0.59
15	A	479	460	17.33	0.79	0.73	0.84
16	A	423	406	5.05	1.58	0.53	0.69
17	A	239	229	7.45	0.05	0.55	0.71
18	A	121	117	6.63	0.01	0.71	0.83

Unscaled Zero Point Vibrational Energy (zpe) 11852.1 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 11381.6 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 B3LYP/6-31G*

A	B	C
0.30083	0.12102	0.09310

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.770	-0.601	-0.276
C2	0.471	0.022	0.330
F3	-1.882	0.104	0.146
F4	1.544	-0.754	-0.011
F5	0.663	1.269	-0.182
H6	-0.697	-0.557	-1.369
H7	-0.855	-1.645	0.047
H8	0.420	0.101	1.422

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5160	1.3826	2.3347	2.3585	1.0956	1.0954	2.1893
C2	1.5160		2.3613	1.3679	1.3619	2.1416	2.1488	1.0953
F3	1.3826	2.3613		3.5352	2.8176	2.0335	2.0308	2.6310
F4	2.3347	1.3679	3.5352		2.2140	2.6277	2.5594	2.0122
F5	2.3585	1.3619	2.8176	2.2140		2.5675	3.2935	1.9991
H6	1.0956	2.1416	2.0335	2.6277	2.5675		1.7918	3.0766
H7	1.0954	2.1488	2.0308	2.5594	3.2935	1.7918		2.5620
H8	2.1893	1.0953	2.6310	2.0122	1.9991	3.0766	2.5620

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	107.997	C1	C2	F5	109.957
C1	C2	H8	112.949	C2	C1	F3	109.016
C2	C1	H6	109.118	C2	C1	H7	109.693
F3	C1	H6	109.743	F3	C1	H7	109.527
F4	C2	F5	108.397	F4	C2	H8	109.049
F5	C2	H8	108.397	H6	C1	H7	109.728

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.008
2	C	0.423
3	F	-0.300
4	F	-0.286
5	F	-0.277
6	H	0.161
7	H	0.151
8	H	0.137

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

	x	y	z	Total
	-0.177	-1.329	0.339	1.383
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.232	1.365	1.188
y	1.365	-27.115	0.468
z	1.188	0.468	-24.503

Traceless
	x	y	z
x	-5.423	1.365	1.188
y	1.365	0.752	0.468
z	1.188	0.468	4.671

Polar
3z²-r²	9.341
x²-y²	-4.117
xy	1.365
xz	1.188
yz	0.468

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

	x	y	z
x	3.491	-0.013	0.011
y	-0.013	3.522	0.033
z	0.011	0.033	3.446

<r²> (average value of r²) Å²

<r²>	111.232
(<r²>)^1/2	10.547

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-377.518214
Energy at 298.15K
HF Energy	-377.518214
Nuclear repulsion energy	193.095516

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 B3LYP/6-31G*

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'	3072	2950	73.33	114.42	0.05	0.10
2	A'	3056	2934	8.90	59.13	0.50	0.66
3	A'	1530	1469	4.21	8.83	0.73	0.84
4	A'	1460	1402	14.46	2.77	0.64	0.78
5	A'	1438	1381	39.77	5.47	0.67	0.81
6	A'	1190	1143	115.97	5.04	0.39	0.57
7	A'	1115	1071	17.61	3.08	0.75	0.85
8	A'	884	849	32.54	7.05	0.20	0.33
9	A'	764	733	46.05	2.94	0.53	0.69
10	A'	506	486	11.04	1.56	0.75	0.86
11	A'	229	220	1.68	0.11	0.40	0.57
12	A"	3110	2986	31.55	56.37	0.75	0.86
13	A"	1431	1375	37.11	2.11	0.75	0.86
14	A"	1291	1240	13.06	17.09	0.75	0.86
15	A"	1161	1115	89.38	0.88	0.75	0.86
16	A"	978	939	65.10	4.15	0.75	0.86
17	A"	371	356	0.13	0.17	0.75	0.86
18	A"	109	105	1.81	0.02	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11846.7 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 11376.3 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 B3LYP/6-31G*

A	B	C
0.24464	0.13993	0.11431

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.744	-0.832	0.000
C2	0.357	0.633	0.000
F3	-0.390	-1.617	0.000
F4	-0.390	0.920	1.104
F5	-0.390	0.920	-1.104
H6	1.338	-1.050	-0.895
H7	1.338	-1.050	0.895
H8	1.243	1.282	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5151	1.3786	2.3604	2.3604	1.0966	1.0966	2.1720
C2	1.5151		2.3707	1.3635	1.3635	2.1443	2.1443	1.0979
F3	1.3786	2.3707		2.7666	2.7666	2.0270	2.0270	3.3269
F4	2.3604	1.3635	2.7666		2.2087	3.2962	2.6290	2.0038
F5	2.3604	1.3635	2.7666	2.2087		2.6290	3.2962	2.0038
H6	1.0966	2.1443	2.0270	3.2962	2.6290		1.7899	2.5000
H7	1.0966	2.1443	2.0270	2.6290	3.2962	1.7899		2.5000
H8	2.1720	1.0979	3.3269	2.0038	2.0038	2.5000	2.5000

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	110.057	C1	C2	F5	110.057
C1	C2	H8	111.452	C2	C1	F3	109.933
C2	C1	H6	109.332	C2	C1	H7	109.332
F3	C1	H6	109.421	F3	C1	H7	109.421
F4	C2	F5	108.172	F4	C2	H8	108.510
F5	C2	H8	108.510	H6	C1	H7	109.388

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.004
2	C	0.434
3	F	-0.294
4	F	-0.280
5	F	-0.280
6	H	0.149
7	H	0.149
8	H	0.120

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

	x	y	z	Total
	2.833	0.096	0.000	2.834
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.749	-0.302	0.000
y	-0.302	-28.162	0.000
z	0.000	0.000	-27.821

Traceless
	x	y	z
x	3.243	-0.302	0.000
y	-0.302	-1.877	0.000
z	0.000	0.000	-1.366

Polar
3z²-r²	-2.732
x²-y²	3.413
xy	-0.302
xz	0.000
yz	0.000

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

	x	y	z
x	3.510	0.017	0.000
y	0.017	3.502	0.000
z	0.000	0.000	3.512

<r²> (average value of r²) Å²

<r²>	102.834
(<r²>)^1/2	10.141

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

using model chemistry: B3LYP/6-31G*

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: B3LYP/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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