CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS trans	¹A^'
1	2	yes	C1 gauche	¹A

Conformer 1 (CS trans)

Jump to S1C2

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-218.306387
Energy at 298.15K	-218.314254
HF Energy	-218.306387
Nuclear repulsion energy

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	2998	28.54
2	A'	3090	2930	31.17
3	A'	3072	2914	28.56
4	A'	3059	2902	35.04
5	A'	1566	1486	1.86
6	A'	1547	1467	6.07
7	A'	1534	1455	0.85
8	A'	1478	1402	19.96
9	A'	1450	1376	3.13
10	A'	1360	1290	1.13
11	A'	1160	1100	4.22
12	A'	1108	1051	96.18
13	A'	1062	1007	4.56
14	A'	918	870	9.32
15	A'	458	434	5.97
16	A'	276	262	3.16
17	A"	3152	2990	78.18
18	A"	3130	2969	2.61
19	A"	3104	2944	27.64
20	A"	1533	1454	8.64
21	A"	1343	1274	0.18
22	A"	1298	1231	0.41
23	A"	1220	1157	1.26
24	A"	914	867	2.08
25	A"	783	743	1.83
26	A"	227	215	0.01
27	A"	140	133	2.90

Unscaled Zero Point Vibrational Energy (zpe) 21570.8 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 20459.9 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 wB97X-D/6-31G*

A	B	C
0.90823	0.12505	0.11716

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.129	-0.784	0.000
C2	0.000	0.727	0.000
C3	-1.463	1.170	0.000
F4	1.464	-1.149	0.000
H5	-0.345	-1.218	0.890
H6	-0.345	-1.218	-0.890
H7	0.518	1.122	-0.881
H8	0.518	1.122	0.881
H9	-1.541	2.261	0.000
H10	-1.991	0.798	-0.885
H11	-1.991	0.798	0.885

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5166	2.5202	1.3844	1.0974	1.0974	2.1360	2.1360	3.4729	2.7889	2.7889
C2	1.5166		1.5282	2.3799	2.1664	2.1664	1.0957	1.0957	2.1744	2.1797	2.1797
C3	2.5202	1.5282		3.7343	2.7827	2.7827	2.1681	2.1681	1.0937	1.0960	1.0960
F4	1.3844	2.3799	3.7343		2.0172	2.0172	2.6137	2.6137	4.5454	4.0633	4.0633
H5	1.0974	2.1664	2.7827	2.0172		1.7797	3.0590	2.4943	3.7849	3.1501	2.6023
H6	1.0974	2.1664	2.7827	2.0172	1.7797		2.4943	3.0590	3.7849	2.6023	3.1501
H7	2.1360	1.0957	2.1681	2.6137	3.0590	2.4943		1.7618	2.5123	2.5294	3.0850
H8	2.1360	1.0957	2.1681	2.6137	2.4943	3.0590	1.7618		2.5123	3.0850	2.5294
H9	3.4729	2.1744	1.0937	4.5454	3.7849	3.7849	2.5123	2.5123		1.7682	1.7682
H10	2.7889	2.1797	1.0960	4.0633	3.1501	2.6023	2.5294	3.0850	1.7682		1.7707
H11	2.7889	2.1797	1.0960	4.0633	2.6023	3.1501	3.0850	2.5294	1.7682	1.7707

picture of 1-Fluoropropane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.723	C1	C2	H7	108.631
C1	C2	H8	108.631	C2	C1	F4	110.156
C2	C1	H5	110.930	C2	C1	H6	110.930
C2	C3	H9	110.972	C2	C3	H10	111.261
C2	C3	H11	111.261	C3	C2	H7	110.348
C3	C2	H8	110.348	F4	C1	H5	108.184
F4	C1	H6	108.184	H5	C1	H6	108.362
H7	C2	H8	107.020	H9	C3	H10	107.705
H9	C3	H11	107.705	H10	C3	H11	107.767

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.039
2	C	-0.343
3	C	-0.514
4	F	-0.327
5	H	0.144
6	H	0.144
7	H	0.173
8	H	0.173
9	H	0.177
10	H	0.166
11	H	0.166

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

	x	y	z	Total
	-1.648	0.740	0.000	1.806
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.667	2.051	0.000
y	2.051	-25.466	0.000
z	0.000	0.000	-24.305

Traceless
	x	y	z
x	-2.782	2.051	0.000
y	2.051	0.520	0.000
z	0.000	0.000	2.262

Polar
3z²-r²	4.524
x²-y²	-2.201
xy	2.051
xz	0.000
yz	0.000

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

	x	y	z
x	5.057	-0.201	0.000
y	-0.201	5.059	0.000
z	0.000	0.000	4.759

<r²> (average value of r²) Å²

<r²>	102.959
(<r²>)^1/2	10.147

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-218.306817
Energy at 298.15K
HF Energy	-218.306817
Nuclear repulsion energy	130.497125

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3166	3003	24.89
2	A	3147	2985	46.59
3	A	3122	2961	50.87
4	A	3110	2950	25.33
5	A	3073	2915	11.10
6	A	3071	2913	36.63
7	A	3061	2904	39.77
8	A	1555	1475	1.01
9	A	1543	1464	8.54
10	A	1537	1458	7.67
11	A	1513	1435	2.56
12	A	1461	1386	11.60
13	A	1448	1373	10.81
14	A	1408	1335	0.99
15	A	1327	1259	1.14
16	A	1291	1225	0.85
17	A	1200	1139	1.64
18	A	1151	1092	19.85
19	A	1116	1058	42.56
20	A	1013	961	37.37
21	A	942	893	3.90
22	A	893	847	3.52
23	A	787	746	0.52
24	A	491	465	3.36
25	A	327	310	1.05
26	A	239	226	1.91
27	A	146	139	2.35

Unscaled Zero Point Vibrational Energy (zpe) 21568.1 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 20457.3 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 wB97X-D/6-31G*

A	B	C
0.48247	0.17145	0.14411

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.802	0.511	0.294
C2	-0.594	0.661	-0.280
C3	-1.522	-0.484	0.118
F4	1.384	-0.660	-0.171
H5	1.446	1.348	0.001
H6	0.770	0.456	1.390
H7	-0.517	0.723	-1.372
H8	-1.000	1.620	0.065
H9	-2.514	-0.361	-0.327
H10	-1.113	-1.441	-0.217
H11	-1.643	-0.532	1.207

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5167	2.5340	1.3875	1.0962	1.0975	2.1357	2.1287	3.4842	2.7815	2.8105
C2	1.5167		1.5272	2.3804	2.1707	2.1663	1.0963	1.0976	2.1758	2.1662	2.1765
C3	2.5340	1.5272		2.9252	3.4900	2.7852	2.1656	2.1689	1.0941	1.0934	1.0961
F4	1.3875	2.3804	2.9252		2.0158	2.0148	2.6394	3.3071	3.9120	2.6161	3.3281
H5	1.0962	2.1707	3.4900	2.0158		1.7832	2.4758	2.4625	4.3255	3.7911	3.8122
H6	1.0975	2.1663	2.7852	2.0148	1.7832		3.0591	2.4991	3.7951	3.1193	2.6148
H7	2.1357	1.0963	2.1656	2.6394	2.4758	3.0591		1.7618	2.5013	2.5245	3.0815
H8	2.1287	1.0976	2.1689	3.3071	2.4625	2.4991	1.7618		2.5239	3.0764	2.5199
H9	3.4842	2.1758	1.0941	3.9120	4.3255	3.7951	2.5013	2.5239		1.7725	1.7717
H10	2.7815	2.1662	1.0934	2.6161	3.7911	3.1193	2.5245	3.0764	1.7725		1.7706
H11	2.8105	2.1765	1.0961	3.3281	3.8122	2.6148	3.0815	2.5199	1.7717	1.7706

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	112.707	C1	C2	H7	108.571
C1	C2	H8	107.952	C2	C1	F4	110.014
C2	C1	H5	111.336	C2	C1	H6	110.909
C2	C3	H9	111.124	C2	C3	H10	110.402
C2	C3	H11	111.058	C3	C2	H7	110.188
C3	C2	H8	110.369	F4	C1	H5	107.931
F4	C1	H6	107.772	H5	C1	H6	108.760
H7	C2	H8	106.851	H9	C3	H10	108.241
H9	C3	H11	107.972	H10	C3	H11	107.924

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.029
2	C	-0.341
3	C	-0.501
4	F	-0.326
5	H	0.151
6	H	0.145
7	H	0.173
8	H	0.158
9	H	0.168
10	H	0.185
11	H	0.160

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

	x	y	z	Total
	-0.886	1.373	0.431	1.690
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.433	1.629	0.607
y	1.629	-24.976	0.054
z	0.607	0.054	-24.415

Traceless
	x	y	z
x	-1.737	1.629	0.607
y	1.629	0.448	0.054
z	0.607	0.054	1.289

Polar
3z²-r²	2.579
x²-y²	-1.457
xy	1.629
xz	0.607
yz	0.054

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

	x	y	z
x	5.203	0.211	0.031
y	0.211	4.875	-0.020
z	0.031	-0.020	4.799

<r²> (average value of r²) Å²

<r²>	91.040
(<r²>)^1/2	9.541

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

using model chemistry: wB97X-D/6-31G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

	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/6-31G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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