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/6-31+G**

	hartrees
Energy at 0K	-377.560591
Energy at 298.15K
HF Energy	-377.560591
Nuclear repulsion energy	189.308376

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/6-31+G**

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	3146	3033	18.90	33.84	0.67	0.80
2	A	3117	3006	17.34	104.42	0.32	0.49
3	A	3079	2969	15.69	112.32	0.08	0.14
4	A	1495	1442	5.23	6.19	0.75	0.86
5	A	1447	1395	11.14	2.11	0.67	0.80
6	A	1391	1342	21.08	3.87	0.74	0.85
7	A	1335	1288	15.93	2.45	0.73	0.84
8	A	1259	1214	11.89	6.16	0.72	0.84
9	A	1143	1102	93.11	5.14	0.54	0.71
10	A	1127	1087	6.48	1.98	0.45	0.62
11	A	1084	1045	285.83	0.52	0.50	0.67
12	A	1066	1028	28.57	7.51	0.43	0.60
13	A	901	869	42.97	5.00	0.33	0.50
14	A	565	545	3.97	2.03	0.32	0.48
15	A	471	454	21.17	0.68	0.73	0.84
16	A	418	403	5.41	1.67	0.49	0.66
17	A	244	236	9.43	0.07	0.53	0.70
18	A	113	109	9.58	0.05	0.58	0.73

Unscaled Zero Point Vibrational Energy (zpe) 11700.8 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 11281.9 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 B3LYP/6-31+G**

A	B	C
0.29800	0.11922	0.09201

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.778	-0.584	-0.297
C2	0.465	0.020	0.329
F3	-1.897	0.109	0.159
F4	1.537	-0.777	-0.002
F5	0.700	1.269	-0.183
H6	-0.727	-0.499	-1.386
H7	-0.872	-1.632	0.003
H8	0.416	0.106	1.418

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5175	1.3935	2.3421	2.3732	1.0936	1.0939	2.2012
C2	1.5175		2.3701	1.3766	1.3697	2.1524	2.1505	1.0936
F3	1.3935	2.3701		3.5508	2.8651	2.0313	2.0265	2.6341
F4	2.3421	1.3766	3.5508		2.2173	2.6686	2.5571	2.0134
F5	2.3732	1.3697	2.8651	2.2173		2.5706	3.3047	1.9991
H6	1.0936	2.1524	2.0313	2.6686	2.5706		1.7989	3.0883
H7	1.0939	2.1505	2.0265	2.5571	3.3047	1.7989		2.5854
H8	2.2012	1.0936	2.6341	2.0134	1.9991	3.0883	2.5854

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	107.951	C1	C2	F5	110.459
C1	C2	H8	113.941	C2	C1	F3	108.940
C2	C1	H6	109.974	C2	C1	H7	109.814
F3	C1	H6	108.917	F3	C1	H7	108.518
F4	C2	F5	107.683	F4	C2	H8	108.651
F5	C2	H8	107.971	H6	C1	H7	110.637

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.007
2	C	0.469
3	F	-0.316
4	F	-0.310
5	F	-0.307
6	H	0.168
7	H	0.159
8	H	0.144

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

	x	y	z	Total
	-0.303	-1.598	0.370	1.668
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.507	1.837	1.731
y	1.837	-28.493	0.597
z	1.731	0.597	-25.065

Traceless
	x	y	z
x	-6.728	1.837	1.731
y	1.837	0.794	0.597
z	1.731	0.597	5.935

Polar
3z²-r²	11.870
x²-y²	-5.015
xy	1.837
xz	1.731
yz	0.597

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

	x	y	z
x	4.265	-0.080	-0.045
y	-0.080	4.178	0.047
z	-0.045	0.047	3.913

<r²> (average value of r²) Å²

<r²>	113.241
(<r²>)^1/2	10.641

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at B3LYP/6-31+G**

	hartrees
Energy at 0K	-377.558071
Energy at 298.15K
HF Energy	-377.558071
Nuclear repulsion energy	192.065119

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/6-31+G**

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'	3084	2974	48.44	125.12	0.09	0.16
2	A'	3065	2955	5.86	77.15	0.24	0.39
3	A'	1491	1437	6.38	5.98	0.75	0.86
4	A'	1428	1377	13.89	2.63	0.53	0.69
5	A'	1404	1354	28.51	3.04	0.72	0.84
6	A'	1170	1128	123.53	5.03	0.20	0.33
7	A'	1086	1047	30.57	4.01	0.75	0.86
8	A'	865	834	37.08	7.43	0.14	0.25
9	A'	749	722	54.37	2.72	0.54	0.70
10	A'	502	484	12.45	1.45	0.75	0.86
11	A'	232	224	1.83	0.19	0.47	0.64
12	A"	3126	3014	14.16	57.18	0.75	0.86
13	A"	1382	1332	26.99	1.70	0.75	0.86
14	A"	1275	1229	15.39	10.91	0.75	0.86
15	A"	1121	1081	119.80	1.30	0.75	0.86
16	A"	944	910	86.46	3.53	0.75	0.86
17	A"	368	355	0.37	0.25	0.75	0.86
18	A"	113	109	2.34	0.08	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11702.4 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 11283.5 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/6-31+G**

A	B	C
0.24412	0.13719	0.11234

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.743	-0.837	0.000
C2	0.361	0.630	0.000
F3	-0.390	-1.638	0.000
F4	-0.390	0.934	1.106
F5	-0.390	0.934	-1.106
H6	1.328	-1.059	-0.898
H7	1.328	-1.059	0.898
H8	1.245	1.279	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5159	1.3874	2.3754	2.3754	1.0950	1.0950	2.1741
C2	1.5159		2.3895	1.3709	1.3709	2.1442	2.1442	1.0965
F3	1.3874	2.3895		2.8003	2.8003	2.0231	2.0231	3.3438
F4	2.3754	1.3709	2.8003		2.2123	3.3081	2.6400	2.0038
F5	2.3754	1.3709	2.8003	2.2123		2.6400	3.3081	2.0038
H6	1.0950	2.1442	2.0231	3.3081	2.6400		1.7962	2.5060
H7	1.0950	2.1442	2.0231	2.6400	3.3081	1.7962		2.5060
H8	2.1741	1.0965	3.3438	2.0038	2.0038	2.5060	2.5060

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	110.643	C1	C2	F5	110.643
C1	C2	H8	111.650	C2	C1	F3	110.700
C2	C1	H6	109.366	C2	C1	H7	109.366
F3	C1	H6	108.595	F3	C1	H7	108.595
F4	C2	F5	107.582	F4	C2	H8	108.089
F5	C2	H8	108.089	H6	C1	H7	110.207

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.007
2	C	0.482
3	F	-0.308
4	F	-0.303
5	F	-0.303
6	H	0.155
7	H	0.155
8	H	0.131

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

	x	y	z	Total
	3.495	0.091	0.000	3.496
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.565	-0.417	0.000
y	-0.417	-29.524	0.000
z	0.000	0.000	-29.243

Traceless
	x	y	z
x	3.818	-0.417	0.000
y	-0.417	-2.120	0.000
z	0.000	0.000	-1.698

Polar
3z²-r²	-3.397
x²-y²	3.958
xy	-0.417
xz	0.000
yz	0.000

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

	x	y	z
x	4.131	-0.003	0.000
y	-0.003	4.157	0.000
z	0.000	0.000	4.130

<r²> (average value of r²) Å²

<r²>	104.798
(<r²>)^1/2	10.237

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

using model chemistry: B3LYP/6-31+G**

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: B3LYP/6-31+G**

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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