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)

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Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-377.384118
Energy at 298.15K
HF Energy	-377.384118
Nuclear repulsion energy	190.731697

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3142	3006	39.14
2	A	3107	2972	34.12
3	A	3080	2947	20.05
4	A	1529	1463	2.81
5	A	1480	1416	13.98
6	A	1438	1376	30.31
7	A	1365	1305	26.06
8	A	1278	1223	10.73
9	A	1183	1132	99.67
10	A	1153	1103	22.97
11	A	1147	1097	201.43
12	A	1124	1075	18.85
13	A	924	884	28.14
14	A	576	551	3.74
15	A	479	458	16.99
16	A	425	407	5.21
17	A	238	227	7.40
18	A	122	117	6.65

Unscaled Zero Point Vibrational Energy (zpe) 11894.6 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 11379.6 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 B3PW91/6-31G*

A	B	C
0.30236	0.12156	0.09353

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.771	-0.598	-0.275
C2	0.471	0.022	0.329
F3	-1.877	0.106	0.146
F4	1.538	-0.755	-0.011
F5	0.665	1.265	-0.182
H6	-0.698	-0.556	-1.367
H7	-0.855	-1.641	0.049
H8	0.420	0.102	1.420

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5135	1.3771	2.3291	2.3541	1.0956	1.0955	2.1862
C2	1.5135		2.3571	1.3632	1.3575	2.1391	2.1458	1.0956
F3	1.3771	2.3571		3.5258	2.8135	2.0291	2.0265	2.6274
F4	2.3291	1.3632	3.5258		2.2073	2.6223	2.5527	2.0081
F5	2.3541	1.3575	2.8135	2.2073		2.5650	3.2881	1.9950
H6	1.0956	2.1391	2.0291	2.6223	2.5650		1.7908	3.0741
H7	1.0955	2.1458	2.0265	2.5527	3.2881	1.7908		2.5581
H8	2.1862	1.0956	2.6274	2.0081	1.9950	3.0741	2.5581

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	108.009	C1	C2	F5	110.043
C1	C2	H8	112.864	C2	C1	F3	109.165
C2	C1	H6	109.087	C2	C1	H7	109.620
F3	C1	H6	109.766	F3	C1	H7	109.558
F4	C2	F5	108.444	F4	C2	H8	109.027
F5	C2	H8	108.363	H6	C1	H7	109.629

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.054
2	C	0.404
3	F	-0.299
4	F	-0.286
5	F	-0.277
6	H	0.182
7	H	0.172
8	H	0.158

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

	x	y	z	Total
	-0.177	-1.333	0.340	1.387
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.123	1.368	1.186
y	1.368	-27.006	0.468
z	1.186	0.468	-24.375

Traceless
	x	y	z
x	-5.433	1.368	1.186
y	1.368	0.743	0.468
z	1.186	0.468	4.689

Polar
3z²-r²	9.379
x²-y²	-4.117
xy	1.368
xz	1.186
yz	0.468

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

	x	y	z
x	3.485	-0.007	0.017
y	-0.007	3.518	0.033
z	0.017	0.033	3.450

<r²> (average value of r²) Å²

<r²>	110.738
(<r²>)^1/2	10.523

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-377.381681
Energy at 298.15K
HF Energy	-377.381681
Nuclear repulsion energy	193.512010

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3080	2946	73.38
2	A'	3064	2931	9.21
3	A'	1526	1460	4.48
4	A'	1459	1396	19.50
5	A'	1440	1377	36.17
6	A'	1203	1151	117.44
7	A'	1130	1081	18.66
8	A'	889	851	30.86
9	A'	769	736	45.58
10	A'	511	488	11.21
11	A'	227	218	1.63
12	A"	3123	2988	30.08
13	A"	1431	1369	38.82
14	A"	1294	1238	14.61
15	A"	1172	1121	96.98
16	A"	980	938	55.74
17	A"	370	354	0.18
18	A"	109	105	1.85

Unscaled Zero Point Vibrational Energy (zpe) 11889.1 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 11374.3 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 B3PW91/6-31G*

A	B	C
0.24642	0.14016	0.11455

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.739	-0.831	0.000
C2	0.355	0.631	0.000
F3	-0.388	-1.617	0.000
F4	-0.388	0.921	1.101
F5	-0.388	0.921	-1.101
H6	1.335	-1.049	-0.894
H7	1.335	-1.049	0.894
H8	1.243	1.277	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5124	1.3733	2.3560	2.3560	1.0967	1.0967	2.1677
C2	1.5124		2.3676	1.3590	1.3590	2.1408	2.1408	1.0983
F3	1.3733	2.3676		2.7659	2.7659	2.0227	2.0227	3.3217
F4	2.3560	1.3590	2.7659		2.2015	3.2904	2.6247	1.9999
F5	2.3560	1.3590	2.7659	2.2015		2.6247	3.2904	1.9999
H6	1.0967	2.1408	2.0227	3.2904	2.6247		1.7888	2.4930
H7	1.0967	2.1408	2.0227	2.6247	3.2904	1.7888		2.4930
H8	2.1677	1.0983	3.3217	1.9999	1.9999	2.4930	2.4930

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	110.161	C1	C2	F5	110.161
C1	C2	H8	111.277	C2	C1	F3	110.173
C2	C1	H6	109.241	C2	C1	H7	109.241
F3	C1	H6	109.442	F3	C1	H7	109.442
F4	C2	F5	108.186	F4	C2	H8	108.488
F5	C2	H8	108.488	H6	C1	H7	109.284

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.042
2	C	0.414
3	F	-0.292
4	F	-0.280
5	F	-0.280
6	H	0.170
7	H	0.170
8	H	0.141

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

	x	y	z	Total
	2.840	0.094	0.000	2.842
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.616	-0.299	0.000
y	-0.299	-28.072	0.000
z	0.000	0.000	-27.709

Traceless
	x	y	z
x	3.274	-0.299	0.000
y	-0.299	-1.909	0.000
z	0.000	0.000	-1.365

Polar
3z²-r²	-2.730
x²-y²	3.455
xy	-0.299
xz	0.000
yz	0.000

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

	x	y	z
x	3.506	0.015	0.000
y	0.015	3.503	0.000
z	0.000	0.000	3.510

<r²> (average value of r²) Å²

<r²>	102.502
(<r²>)^1/2	10.124

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

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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