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 B1B95/3-21G

	hartrees
Energy at 0K	-217.085847
Energy at 298.15K	-217.093721
HF Energy	-217.085847
Nuclear repulsion energy	127.523796

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 B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3025	21.43
2	A'	3103	2969	21.72
3	A'	3077	2944	19.13
4	A'	3064	2931	29.16
5	A'	1588	1519	2.49
6	A'	1569	1501	7.80
7	A'	1557	1489	2.71
8	A'	1473	1409	21.79
9	A'	1451	1388	2.56
10	A'	1369	1310	0.01
11	A'	1161	1111	1.14
12	A'	1092	1045	56.48
13	A'	1043	998	1.44
14	A'	918	878	13.75
15	A'	441	422	5.15
16	A'	252	241	4.24
17	A"	3163	3026	54.13
18	A"	3135	2999	0.07
19	A"	3103	2969	29.51
20	A"	1570	1502	12.60
21	A"	1364	1305	0.84
22	A"	1300	1243	0.02
23	A"	1211	1158	0.20
24	A"	936	896	2.56
25	A"	797	762	4.43
26	A"	242	232	0.00
27	A"	140	134	3.27

Unscaled Zero Point Vibrational Energy (zpe) 21638.9 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 20701.9 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 B1B95/3-21G

A	B	C
0.89786	0.12436	0.11638

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

Geometric Data calculated at B1B95/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.117	-0.781	0.000
C2	0.000	0.732	0.000
C3	-1.470	1.161	0.000
F4	1.484	-1.149	0.000
H5	-0.370	-1.195	0.888
H6	-0.370	-1.195	-0.888
H7	0.514	1.123	-0.882
H8	0.514	1.123	0.882
H9	-1.558	2.250	0.000
H10	-1.986	0.780	-0.886
H11	-1.986	0.780	0.886

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5177	2.5084	1.4158	1.0946	1.0946	2.1351	2.1351	3.4626	2.7647	2.7647
C2	1.5177		1.5314	2.3966	2.1546	2.1546	1.0930	1.0930	2.1746	2.1750	2.1750
C3	2.5084	1.5314		3.7507	2.7486	2.7486	2.1717	2.1717	1.0917	1.0939	1.0939
F4	1.4158	2.3966	3.7507		2.0563	2.0563	2.6232	2.6232	4.5615	4.0679	4.0679
H5	1.0946	2.1546	2.7486	2.0563		1.7765	3.0478	2.4808	3.7509	3.1083	2.5522
H6	1.0946	2.1546	2.7486	2.0563	1.7765		2.4808	3.0478	3.7509	2.5522	3.1083
H7	2.1351	1.0930	2.1717	2.6232	3.0478	2.4808		1.7643	2.5181	2.5232	3.0810
H8	2.1351	1.0930	2.1717	2.6232	2.4808	3.0478	1.7643		2.5181	3.0810	2.5232
H9	3.4626	2.1746	1.0917	4.5615	3.7509	3.7509	2.5181	2.5181		1.7687	1.7687
H10	2.7647	2.1750	1.0939	4.0679	3.1083	2.5522	2.5232	3.0810	1.7687		1.7719
H11	2.7647	2.1750	1.0939	4.0679	2.5522	3.1083	3.0810	2.5232	1.7687	1.7719

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	110.700	C1	C2	H7	108.642
C1	C2	H8	108.642	C2	C1	F4	109.513
C2	C1	H5	110.080	C2	C1	H6	110.080
C2	C3	H9	110.885	C2	C3	H10	110.784
C2	C3	H11	110.784	C3	C2	H7	110.571
C3	C2	H8	110.571	F4	C1	H5	109.327
F4	C1	H6	109.327	H5	C1	H6	108.493
H7	C2	H8	107.628	H9	C3	H10	108.049
H9	C3	H11	108.049	H10	C3	H11	108.177

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.068
2	C	-0.494
3	C	-0.621
4	F	-0.315
5	H	0.198
6	H	0.198
7	H	0.230
8	H	0.230
9	H	0.222
10	H	0.209
11	H	0.209

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

	x	y	z	Total
	-1.809	0.765	0.000	1.964
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.885	2.222	0.000
y	2.222	-25.556	0.000
z	0.000	0.000	-24.396

Traceless
	x	y	z
x	-2.909	2.222	0.000
y	2.222	0.584	0.000
z	0.000	0.000	2.325

Polar
3z²-r²	4.649
x²-y²	-2.329
xy	2.222
xz	0.000
yz	0.000

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

	x	y	z
x	4.770	-0.225	0.000
y	-0.225	4.652	0.000
z	0.000	0.000	4.357

<r²> (average value of r²) Å²

<r²>	103.415
(<r²>)^1/2	10.169

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-217.087296
Energy at 298.15K
HF Energy	-217.087296
Nuclear repulsion energy	130.903959

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 B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3188	3050	12.18
2	A	3163	3026	39.04
3	A	3140	3004	14.18
4	A	3123	2987	43.22
5	A	3094	2960	7.87
6	A	3086	2952	16.96
7	A	3074	2941	38.84
8	A	1588	1519	12.09
9	A	1580	1511	2.64
10	A	1567	1499	8.14
11	A	1538	1471	5.05
12	A	1474	1410	13.30
13	A	1445	1382	11.04
14	A	1416	1354	0.38
15	A	1340	1282	0.79
16	A	1295	1238	0.26
17	A	1199	1147	0.60
18	A	1152	1102	8.80
19	A	1095	1048	28.28
20	A	1014	970	27.20
21	A	957	916	6.24
22	A	894	855	4.47
23	A	807	772	2.03
24	A	492	471	2.02
25	A	332	318	5.16
26	A	296	283	1.01
27	A	171	164	2.12

Unscaled Zero Point Vibrational Energy (zpe) 21757.9 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 20815.8 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 B1B95/3-21G

A	B	C
0.44966	0.18452	0.14902

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

Geometric Data calculated at B1B95/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.799	0.552	0.277
C2	-0.612	0.704	-0.269
C3	-1.446	-0.520	0.122
F4	1.316	-0.695	-0.166
H5	1.453	1.355	-0.075
H6	0.782	0.557	1.370
H7	-0.562	0.783	-1.359
H8	-1.049	1.628	0.118
H9	-2.422	-0.516	-0.366
H10	-0.894	-1.413	-0.175
H11	-1.598	-0.553	1.205

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5195	2.4929	1.4215	1.0930	1.0940	2.1394	2.1435	3.4538	2.6328	2.7982
C2	1.5195		1.5324	2.3841	2.1730	2.1568	1.0935	1.0934	2.1854	2.1372	2.1741
C3	2.4929	1.5324		2.7835	3.4581	2.7722	2.1620	2.1844	1.0913	1.0908	1.0939
F4	1.4215	2.3841	2.7835		2.0562	2.0531	2.6709	3.3274	3.7483	2.3244	3.2245
H5	1.0930	2.1730	3.4581	2.0562		1.7815	2.4561	2.5239	4.3126	3.6298	3.8192
H6	1.0940	2.1568	2.7722	2.0531	1.7815		3.0503	2.4631	3.7995	3.0132	2.6319
H7	2.1394	1.0935	2.1620	2.6709	2.4561	3.0503		1.7698	2.4766	2.5163	3.0712
H8	2.1435	1.0934	2.1844	3.3274	2.5239	2.4631	1.7698		2.5917	3.0584	2.4979
H9	3.4538	2.1854	1.0913	3.7483	4.3126	3.7995	2.4766	2.5917		1.7818	1.7747
H10	2.6328	2.1372	1.0908	2.3244	3.6298	3.0132	2.5163	3.0584	1.7818		1.7719
H11	2.7982	2.1741	1.0939	3.2245	3.8192	2.6319	3.0712	2.4979	1.7747	1.7719

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	109.537	C1	C2	H7	108.831
C1	C2	H8	109.158	C2	C1	F4	108.271
C2	C1	H5	111.521	C2	C1	H6	110.163
C2	C3	H9	111.702	C2	C3	H10	107.932
C2	C3	H11	110.644	C3	C2	H7	109.712
C3	C2	H8	111.496	F4	C1	H5	109.019
F4	C1	H6	108.715	H5	C1	H6	109.098
H7	C2	H8	108.055	H9	C3	H10	109.486
H9	C3	H11	108.618	H10	C3	H11	108.399

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.080
2	C	-0.495
3	C	-0.607
4	F	-0.309
5	H	0.206
6	H	0.202
7	H	0.229
8	H	0.213
9	H	0.209
10	H	0.229
11	H	0.203

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

	x	y	z	Total
	-0.751	1.553	0.457	1.784
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.346	1.866	0.605
y	1.866	-25.112	0.062
z	0.605	0.062	-24.458

Traceless
	x	y	z
x	-1.561	1.866	0.605
y	1.866	0.290	0.062
z	0.605	0.062	1.271

Polar
3z²-r²	2.543
x²-y²	-1.234
xy	1.866
xz	0.605
yz	0.062

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

	x	y	z
x	4.791	0.227	0.017
y	0.227	4.552	-0.001
z	0.017	-0.001	4.405

<r²> (average value of r²) Å²

<r²>	88.729
(<r²>)^1/2	9.420

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

using model chemistry: B1B95/3-21G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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

using model chemistry: B1B95/3-21G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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