CCCBDB calculation results Page

using model chemistry: TPSSh/daug-cc-pVTZ

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1 gauche	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

C1 gauche

¹A

Conformer 1 (CS trans)

Jump to S1C2

Vibrational Frequencies calculated at TPSSh/daug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at TPSSh/daug-cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at TPSSh/daug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at TPSSh/daug-cc-pVTZ

	hartrees
Energy at 0K	-218.468093
Energy at 298.15K
HF Energy	-218.468093
Nuclear repulsion energy	129.956325

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 TPSSh/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3105	3105	26.46
2	A	3090	3090	52.49
3	A	3075	3075	40.69
4	A	3054	3054	16.51
5	A	3026	3026	15.05
6	A	3025	3025	47.67
7	A	3016	3016	16.00
8	A	1517	1517	1.59
9	A	1516	1516	7.20
10	A	1505	1505	4.49
11	A	1482	1482	2.41
12	A	1423	1423	5.98
13	A	1405	1405	6.30
14	A	1379	1379	1.23
15	A	1301	1301	1.13
16	A	1269	1269	1.09
17	A	1173	1173	1.46
18	A	1118	1118	7.37
19	A	1068	1068	47.36
20	A	966	966	59.44
21	A	914	914	4.33
22	A	866	866	3.95
23	A	759	759	0.76
24	A	466	466	4.18
25	A	302	302	1.09
26	A	205	205	1.41
27	A	136	136	2.24

Unscaled Zero Point Vibrational Energy (zpe) 21079.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21079.5 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 TPSSh/daug-cc-pVTZ

A	B	C
0.48607	0.16755	0.14194

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

Geometric Data calculated at TPSSh/daug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.793	0.515	0.302
C2	-0.596	0.649	-0.288
C3	-1.540	-0.483	0.119
F4	1.412	-0.653	-0.172
H5	1.436	1.351	0.018
H6	0.763	0.435	1.393
H7	-0.510	0.700	-1.377
H8	-0.997	1.614	0.043
H9	-2.527	-0.347	-0.327
H10	-1.151	-1.449	-0.207
H11	-1.663	-0.518	1.205

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5152	2.5434	1.4045	1.0928	1.0940	2.1337	2.1159	3.4868	2.8092	2.8130
C2	1.5152		1.5285	2.3964	2.1719	2.1724	1.0938	1.0958	2.1725	2.1711	2.1745
C3	2.5434	1.5285		2.9710	3.4969	2.7868	2.1675	2.1669	1.0918	1.0911	1.0934
F4	1.4045	2.3964	2.9710		2.0134	2.0129	2.6421	3.3148	3.9541	2.6839	3.3722
H5	1.0928	2.1719	3.4969	2.0134		1.7844	2.4816	2.4471	4.3250	3.8185	3.8089
H6	1.0940	2.1724	2.7868	2.0129	1.7844		3.0603	2.5121	3.7935	3.1254	2.6132
H7	2.1337	1.0938	2.1675	2.6421	2.4816	3.0603		1.7574	2.5032	2.5292	3.0790
H8	2.1159	1.0958	2.1669	3.3148	2.4471	2.5121	1.7574		2.5140	3.0763	2.5175
H9	3.4868	2.1725	1.0918	3.9541	4.3250	3.7935	2.5032	2.5140		1.7671	1.7667
H10	2.8092	2.1711	1.0911	2.6839	3.8185	3.1254	2.5292	3.0763	1.7671		1.7670
H11	2.8130	2.1745	1.0934	3.3722	3.8089	2.6132	3.0790	2.5175	1.7667	1.7670

picture of 1-Fluoropropane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.362	C1	C2	H7	108.662
C1	C2	H8	107.177	C2	C1	F4	110.271
C2	C1	H5	111.750	C2	C1	H6	111.720
C2	C3	H9	110.917	C2	C3	H10	110.846
C2	C3	H11	110.979	C3	C2	H7	110.391
C3	C2	H8	110.233	F4	C1	H5	106.794
F4	C1	H6	106.688	H5	C1	H6	109.375
H7	C2	H8	106.753	H9	C3	H10	108.100
H9	C3	H11	107.896	H10	C3	H11	107.975

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.501
2	C	-0.255
3	C	-0.425
4	F	-1.012
5	H	0.165
6	H	0.233
7	H	0.207
8	H	0.163
9	H	0.092
10	H	0.113
11	H	0.217

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

	x	y	z	Total
	-1.077	1.487	0.471	1.895
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	6.623	0.251	0.059
y	0.251	6.126	-0.035
z	0.059	-0.035	5.792

<r²> (average value of r²) Å²

<r²>	92.448
(<r²>)^1/2	9.615

	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 CH2FCH2CH3 (1-Fluoropropane)

using model chemistry: TPSSh/daug-cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

All results from a given calculation for CH₂FCH₂CH₃ (1-Fluoropropane)