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 B1B95/6-311G*

	hartrees
Energy at 0K	-377.529763
Energy at 298.15K
HF Energy	-377.529763
Nuclear repulsion energy	191.532129

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 B1B95/6-311G*

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	3161	3030	35.35	34.75	0.65	0.79
2	A	3129	3000	28.52	101.64	0.35	0.52
3	A	3095	2967	19.48	107.64	0.08	0.15
4	A	1514	1451	3.31	7.30	0.74	0.85
5	A	1481	1420	18.52	3.12	0.49	0.66
6	A	1431	1372	25.03	5.18	0.74	0.85
7	A	1360	1303	21.50	2.79	0.75	0.85
8	A	1285	1232	11.91	8.11	0.74	0.85
9	A	1181	1132	102.22	4.65	0.71	0.83
10	A	1153	1105	13.14	2.02	0.56	0.72
11	A	1138	1091	263.04	0.27	0.36	0.52
12	A	1114	1068	19.93	5.26	0.54	0.70
13	A	922	884	36.52	4.37	0.37	0.54
14	A	583	559	4.42	1.89	0.46	0.63
15	A	476	457	19.00	0.80	0.73	0.84
16	A	429	411	5.79	1.63	0.55	0.71
17	A	239	229	8.92	0.07	0.58	0.74
18	A	118	113	8.35	0.02	0.68	0.81

Unscaled Zero Point Vibrational Energy (zpe) 11903.5 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 11410.7 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 B1B95/6-311G*

A	B	C
0.30539	0.12229	0.09428

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

Geometric Data calculated at B1B95/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.769	-0.588	-0.281
C2	0.466	0.021	0.326
F3	-1.872	0.107	0.150
F4	1.527	-0.757	-0.008
F5	0.675	1.256	-0.181
H6	-0.705	-0.524	-1.368
H7	-0.859	-1.628	0.030
H8	0.417	0.103	1.413

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5047	1.3732	2.3185	2.3443	1.0904	1.0902	2.1804
C2	1.5047		2.3459	1.3576	1.3519	2.1303	2.1358	1.0906
F3	1.3732	2.3459		3.5107	2.8139	2.0164	2.0133	2.6140
F4	2.3185	1.3576	3.5107		2.1930	2.6242	2.5401	1.9976
F5	2.3443	1.3519	2.8139	2.1930		2.5462	3.2739	1.9839
H6	1.0904	2.1303	2.0164	2.6242	2.5462		1.7887	3.0635
H7	1.0902	2.1358	2.0133	2.5401	3.2739	1.7887		2.5566
H8	2.1804	1.0906	2.6140	1.9976	1.9839	3.0635	2.5566

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	108.082	C1	C2	F5	110.188
C1	C2	H8	113.339	C2	C1	F3	109.117
C2	C1	H6	109.309	C2	C1	H7	109.751
F3	C1	H6	109.327	F3	C1	H7	109.089
F4	C2	F5	108.072	F4	C2	H8	108.872
F5	C2	H8	108.158	H6	C1	H7	110.227

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.184
2	C	0.257
3	F	-0.256
4	F	-0.235
5	F	-0.224
6	H	0.224
7	H	0.218
8	H	0.201

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

	x	y	z	Total
	-0.233	-1.459	0.381	1.526
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.139	1.562	1.364
y	1.562	-27.585	0.482
z	1.364	0.482	-24.528

Traceless
	x	y	z
x	-6.083	1.562	1.364
y	1.562	0.748	0.482
z	1.364	0.482	5.335

Polar
3z²-r²	10.670
x²-y²	-4.554
xy	1.562
xz	1.364
yz	0.482

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

	x	y	z
x	3.473	-0.021	0.021
y	-0.021	3.498	0.059
z	0.021	0.059	3.407

<r²> (average value of r²) Å²

<r²>	110.385
(<r²>)^1/2	10.506

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at B1B95/6-311G*

	hartrees
Energy at 0K	-377.527146
Energy at 298.15K
HF Energy	-377.527146
Nuclear repulsion energy	194.373610

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 B1B95/6-311G*

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'	3103	2974	68.10	114.92	0.08	0.14
2	A'	3083	2955	7.70	69.61	0.31	0.47
3	A'	1511	1448	6.73	6.41	0.75	0.86
4	A'	1457	1397	27.70	3.24	0.39	0.56
5	A'	1431	1372	26.87	3.10	0.72	0.84
6	A'	1205	1155	133.94	4.06	0.43	0.60
7	A'	1126	1079	25.56	3.04	0.74	0.85
8	A'	889	853	34.17	5.98	0.20	0.33
9	A'	770	738	54.03	2.64	0.59	0.74
10	A'	521	499	13.09	1.64	0.75	0.86
11	A'	226	217	2.09	0.13	0.44	0.61
12	A"	3143	3013	25.79	54.88	0.75	0.86
13	A"	1422	1363	32.99	1.83	0.75	0.86
14	A"	1300	1246	16.40	14.22	0.75	0.86
15	A"	1163	1114	116.99	1.16	0.75	0.86
16	A"	969	929	67.93	2.98	0.75	0.86
17	A"	369	354	0.13	0.27	0.75	0.86
18	A"	108	104	2.14	0.03	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11897.7 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 11405.1 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 B1B95/6-311G*

A	B	C
0.24921	0.14115	0.11554

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

Geometric Data calculated at B1B95/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.736	-0.828	0.000
C2	0.355	0.627	0.000
F3	-0.386	-1.611	0.000
F4	-0.386	0.918	1.094
F5	-0.386	0.918	-1.094
H6	1.323	-1.048	-0.893
H7	1.323	-1.048	0.893
H8	1.236	1.275	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5036	1.3687	2.3462	2.3462	1.0914	1.0914	2.1612
C2	1.5036		2.3577	1.3533	1.3533	2.1308	2.1308	1.0933
F3	1.3687	2.3577		2.7557	2.7557	2.0091	2.0091	3.3107
F4	2.3462	1.3533	2.7557		2.1875	3.2768	2.6133	1.9889
F5	2.3462	1.3533	2.7557	2.1875		2.6133	3.2768	1.9889
H6	1.0914	2.1308	2.0091	3.2768	2.6133		1.7865	2.4905
H7	1.0914	2.1308	2.0091	2.6133	3.2768	1.7865		2.4905
H8	2.1612	1.0933	3.3107	1.9889	1.9889	2.4905	2.4905

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	110.307	C1	C2	F5	110.307
C1	C2	H8	111.683	C2	C1	F3	110.250
C2	C1	H6	109.368	C2	C1	H7	109.368
F3	C1	H6	108.988	F3	C1	H7	108.988
F4	C2	F5	107.838	F4	C2	H8	108.296
F5	C2	H8	108.296	H6	C1	H7	109.866

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.174
2	C	0.262
3	F	-0.248
4	F	-0.228
5	F	-0.228
6	H	0.215
7	H	0.215
8	H	0.186

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

	x	y	z	Total
	3.155	0.104	0.000	3.156
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.913	-0.284	0.000
y	-0.284	-28.619	0.000
z	0.000	0.000	-28.259

Traceless
	x	y	z
x	3.526	-0.284	0.000
y	-0.284	-2.033	0.000
z	0.000	0.000	-1.493

Polar
3z²-r²	-2.986
x²-y²	3.706
xy	-0.284
xz	0.000
yz	0.000

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

	x	y	z
x	3.473	0.004	0.000
y	0.004	3.456	0.000
z	0.000	0.000	3.465

<r²> (average value of r²) Å²

<r²>	102.056
(<r²>)^1/2	10.102

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

using model chemistry: B1B95/6-311G*

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: B1B95/6-311G*

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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