CCCBDB calculation results Page

using model chemistry: wB97X-D/daug-cc-pVDZ

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 wB97X-D/daug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/daug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/daug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at wB97X-D/daug-cc-pVDZ

	hartrees
Energy at 0K	-218.337576
Energy at 298.15K
HF Energy	-218.337576
Nuclear repulsion energy	129.895476

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 wB97X-D/daug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	3145	25.03
2	A	3131	3131	50.34
3	A	3120	3120	34.16
4	A	3099	3099	13.52
5	A	3058	3058	34.89
6	A	3051	3051	16.41
7	A	3051	3051	31.11
8	A	1495	1495	3.74
9	A	1487	1487	8.66
10	A	1479	1479	6.78
11	A	1456	1456	3.27
12	A	1409	1409	4.26
13	A	1404	1404	8.31
14	A	1362	1362	1.01
15	A	1296	1296	1.67
16	A	1262	1262	1.47
17	A	1169	1169	1.24
18	A	1123	1123	5.16
19	A	1094	1094	53.50
20	A	980	980	59.89
21	A	918	918	4.04
22	A	886	886	4.99
23	A	761	761	0.90
24	A	481	481	4.27
25	A	323	323	1.28
26	A	225	225	1.68
27	A	135	135	2.34

Unscaled Zero Point Vibrational Energy (zpe) 21200.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21200.2 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 wB97X-D/daug-cc-pVDZ

A	B	C
0.48718	0.16725	0.14203

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

Geometric Data calculated at wB97X-D/daug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.791	0.512	0.304
C2	-0.595	0.646	-0.290
C3	-1.541	-0.481	0.119
F4	1.414	-0.650	-0.172
H5	1.435	1.357	0.025
H6	0.755	0.426	1.400
H7	-0.506	0.696	-1.385
H8	-0.995	1.616	0.041
H9	-2.531	-0.343	-0.334
H10	-1.151	-1.454	-0.204
H11	-1.668	-0.510	1.210

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5139	2.5409	1.4018	1.0983	1.1000	2.1367	2.1165	3.4885	2.8095	2.8127
C2	1.5139		1.5266	2.3936	2.1740	2.1743	1.0991	1.1010	2.1739	2.1737	2.1767
C3	2.5409	1.5266		2.9738	3.4986	2.7808	2.1717	2.1683	1.0972	1.0968	1.0990
F4	1.4018	2.3936	2.9738		2.0165	2.0160	2.6393	3.3147	3.9599	2.6882	3.3805
H5	1.0983	2.1740	3.4986	2.0165		1.7942	2.4879	2.4443	4.3294	3.8261	3.8102
H6	1.1000	2.1743	2.7808	2.0160	1.7942		3.0684	2.5153	3.7936	3.1207	2.6042
H7	2.1367	1.0991	2.1717	2.6393	2.4879	3.0684		1.7663	2.5069	2.5361	3.0883
H8	2.1165	1.1010	2.1683	3.3147	2.4443	2.5153	1.7663		2.5172	3.0839	2.5182
H9	3.4885	2.1739	1.0972	3.9599	4.3294	3.7936	2.5069	2.5172		1.7761	1.7764
H10	2.8095	2.1737	1.0968	2.6882	3.8261	3.1207	2.5361	3.0839	1.7761		1.7767
H11	2.8127	2.1767	1.0990	3.3805	3.8102	2.6042	3.0883	2.5182	1.7764	1.7767

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	113.370	C1	C2	H7	108.678
C1	C2	H8	107.017	C2	C1	F4	110.296
C2	C1	H5	111.672	C2	C1	H6	111.591
C2	C3	H9	110.833	C2	C3	H10	110.838
C2	C3	H11	110.951	C3	C2	H7	110.547
C3	C2	H8	110.161	F4	C1	H5	106.894
F4	C1	H6	106.760	H5	C1	H6	109.404
H7	C2	H8	106.800	H9	C3	H10	108.101
H9	C3	H11	107.970	H10	C3	H11	108.027

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/daug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.729
2	C	0.272
3	C	1.030
4	F	-0.540
5	H	-0.396
6	H	-0.342
7	H	-0.501
8	H	-0.571
9	H	-0.303
10	H	-0.164
11	H	-0.214

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

	x	y	z	Total
	-1.098	1.521	0.492	1.939
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.277	1.844	0.747
y	1.844	-25.616	-0.031
z	0.747	-0.031	-24.892

Traceless
	x	y	z
x	-2.023	1.844	0.747
y	1.844	0.469	-0.031
z	0.747	-0.031	1.554

Polar
3z²-r²	3.108
x²-y²	-1.661
xy	1.844
xz	0.747
yz	-0.031

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

	x	y	z
x	6.517	0.231	0.054
y	0.231	6.071	-0.029
z	0.054	-0.029	5.778

<r²> (average value of r²) Å²

<r²>	92.477
(<r²>)^1/2	9.617

	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: wB97X-D/daug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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