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 BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-218.290759
Energy at 298.15K	-218.298471
HF Energy	-218.290759
Nuclear repulsion energy	126.876918

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 BLYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3033	3016	29.68
2	A'	2963	2946	52.06
3	A'	2958	2942	5.30
4	A'	2920	2904	39.11
5	A'	1485	1477	1.75
6	A'	1469	1461	1.85
7	A'	1454	1446	0.30
8	A'	1395	1387	12.84
9	A'	1371	1364	1.22
10	A'	1297	1290	3.42
11	A'	1101	1095	2.05
12	A'	1026	1021	87.26
13	A'	999	993	7.89
14	A'	871	866	7.10
15	A'	434	432	4.78
16	A'	256	255	2.25
17	A"	3023	3007	65.90
18	A"	2994	2978	13.49
19	A"	2954	2938	28.57
20	A"	1466	1458	4.62
21	A"	1280	1273	0.11
22	A"	1234	1228	0.24
23	A"	1166	1159	1.12
24	A"	871	866	1.49
25	A"	747	742	1.53
26	A"	226	224	0.00
27	A"	123	122	2.19

Unscaled Zero Point Vibrational Energy (zpe) 20556.9 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 20443.8 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 BLYP/6-31G(2df,p)

A	B	C
0.89675	0.12230	0.11464

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.127	-0.797	0.000
C2	0.000	0.729	0.000
C3	-1.470	1.197	0.000
F4	1.474	-1.168	0.000
H5	-0.354	-1.235	0.895
H6	-0.354	-1.235	-0.895
H7	0.527	1.124	-0.885
H8	0.527	1.124	0.885
H9	-1.532	2.296	0.000
H10	-2.009	0.832	-0.890
H11	-2.009	0.832	0.890

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5316	2.5546	1.3972	1.1064	1.1064	2.1526	2.1526	3.5097	2.8298	2.8298
C2	1.5316		1.5425	2.4024	2.1874	2.1874	1.1032	1.1032	2.1913	2.1997	2.1997
C3	2.5546	1.5425		3.7761	2.8219	2.8219	2.1855	2.1855	1.1003	1.1024	1.1024
F4	1.3972	2.4024	3.7761		2.0360	2.0360	2.6329	2.6329	4.5863	4.1137	4.1137
H5	1.1064	2.1874	2.8219	2.0360		1.7908	3.0838	2.5179	3.8285	3.1939	2.6485
H6	1.1064	2.1874	2.8219	2.0360	1.7908		2.5179	3.0838	3.8285	2.6485	3.1939
H7	2.1526	1.1032	2.1855	2.6329	3.0838	2.5179		1.7702	2.5294	2.5529	3.1091
H8	2.1526	1.1032	2.1855	2.6329	2.5179	3.0838	1.7702		2.5294	3.1091	2.5529
H9	3.5097	2.1913	1.1003	4.5863	3.8285	3.8285	2.5294	2.5294		1.7777	1.7777
H10	2.8298	2.1997	1.1024	4.1137	3.1939	2.6485	2.5529	3.1091	1.7777		1.7791
H11	2.8298	2.1997	1.1024	4.1137	2.6485	3.1939	3.1091	2.5529	1.7777	1.7791

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	112.404	C1	C2	H7	108.480
C1	C2	H8	108.480	C2	C1	F4	110.138
C2	C1	H5	111.010	C2	C1	H6	111.010
C2	C3	H9	110.916	C2	C3	H10	111.453
C2	C3	H11	111.453	C3	C2	H7	110.289
C3	C2	H8	110.289	F4	C1	H5	108.264
F4	C1	H6	108.264	H5	C1	H6	108.056
H7	C2	H8	106.708	H9	C3	H10	107.618
H9	C3	H11	107.618	H10	C3	H11	107.592

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.049
2	C	-0.148
3	C	-0.344
4	F	-0.127
5	H	0.084
6	H	0.084
7	H	0.092
8	H	0.092
9	H	0.107
10	H	0.105
11	H	0.105

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

	x	y	z	Total
	-1.465	0.706	0.000	1.626
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.754	1.878	0.000
y	1.878	-25.689	0.000
z	0.000	0.000	-24.576

Traceless
	x	y	z
x	-2.622	1.878	0.000
y	1.878	0.476	0.000
z	0.000	0.000	2.146

Polar
3z²-r²	4.291
x²-y²	-2.065
xy	1.878
xz	0.000
yz	0.000

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

	x	y	z
x	5.583	-0.346	0.000
y	-0.346	5.568	0.000
z	0.000	0.000	5.029

<r²> (average value of r²) Å²

<r²>	104.941
(<r²>)^1/2	10.244

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-218.291498
Energy at 298.15K
HF Energy	-218.291498
Nuclear repulsion energy	129.370267

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 BLYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3045	3029	25.07
2	A	3027	3010	43.16
3	A	2987	2971	35.83
4	A	2967	2951	57.91
5	A	2964	2948	21.82
6	A	2948	2932	8.65
7	A	2924	2908	45.01
8	A	1475	1467	0.80
9	A	1473	1465	4.36
10	A	1458	1450	4.36
11	A	1438	1430	1.02
12	A	1393	1386	13.30
13	A	1363	1355	3.05
14	A	1341	1334	2.40
15	A	1266	1259	0.69
16	A	1238	1231	0.79
17	A	1148	1142	1.31
18	A	1088	1082	9.63
19	A	1041	1035	38.72
20	A	951	946	39.54
21	A	895	890	3.20
22	A	844	839	3.02
23	A	749	745	0.45
24	A	464	461	2.56
25	A	302	301	0.97
26	A	211	210	1.47
27	A	140	139	1.75

Unscaled Zero Point Vibrational Energy (zpe) 20569.5 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 20456.3 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 BLYP/6-31G(2df,p)

A	B	C
0.47216	0.16898	0.14155

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.812	0.518	0.293
C2	-0.600	0.671	-0.279
C3	-1.535	-0.489	0.119
F4	1.391	-0.671	-0.171
H5	1.463	1.358	-0.011
H6	0.791	0.475	1.398
H7	-0.526	0.738	-1.378
H8	-1.005	1.637	0.070
H9	-2.527	-0.381	-0.345
H10	-1.107	-1.450	-0.202
H11	-1.675	-0.531	1.212

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5312	2.5596	1.4010	1.1052	1.1065	2.1523	2.1461	3.5161	2.7928	2.8513
C2	1.5312		1.5418	2.4028	2.1903	2.1876	1.1037	1.1047	2.1962	2.1819	2.1960
C3	2.5596	1.5418		2.9453	3.5229	2.8237	2.1826	2.1915	1.1005	1.0999	1.1027
F4	1.4010	2.4028	2.9453		2.0361	2.0340	2.6674	3.3354	3.9320	2.6165	3.3662
H5	1.1052	2.1903	3.5229	2.0361		1.7941	2.4914	2.4849	4.3645	3.8108	3.8611
H6	1.1065	2.1876	2.8237	2.0340	1.7941		3.0842	2.5178	3.8440	3.1413	2.6694
H7	2.1523	1.1037	2.1826	2.6674	2.4914	3.0842		1.7710	2.5145	2.5511	3.1046
H8	2.1461	1.1047	2.1915	3.3354	2.4849	2.5178	1.7710		2.5611	3.1008	2.5400
H9	3.5161	2.1962	1.1005	3.9320	4.3645	3.8440	2.5145	2.5611		1.7833	1.7807
H10	2.7928	2.1819	1.0999	2.6165	3.8108	3.1413	2.5511	3.1008	1.7833		1.7795
H11	2.8513	2.1960	1.1027	3.3662	3.8611	2.6694	3.1046	2.5400	1.7807	1.7795

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	112.804	C1	C2	H7	108.450
C1	C2	H8	107.920	C2	C1	F4	109.983
C2	C1	H5	111.336	C2	C1	H6	111.043
C2	C3	H9	111.347	C2	C3	H10	110.249
C2	C3	H11	111.199	C3	C2	H7	110.086
C3	C2	H8	110.723	F4	C1	H5	108.096
F4	C1	H6	107.845	H5	C1	H6	108.422
H7	C2	H8	106.630	H9	C3	H10	108.276
H9	C3	H11	107.852	H10	C3	H11	107.786

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.044
2	C	-0.149
3	C	-0.327
4	F	-0.134
5	H	0.083
6	H	0.083
7	H	0.092
8	H	0.082
9	H	0.098
10	H	0.118
11	H	0.099

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

	x	y	z	Total
	-0.812	1.215	0.365	1.507
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.554	1.458	0.542
y	1.458	-25.350	-0.011
z	0.542	-0.011	-24.719

Traceless
	x	y	z
x	-1.519	1.458	0.542
y	1.458	0.286	-0.011
z	0.542	-0.011	1.233

Polar
3z²-r²	2.466
x²-y²	-1.203
xy	1.458
xz	0.542
yz	-0.011

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

	x	y	z
x	5.789	0.254	0.051
y	0.254	5.304	-0.028
z	0.051	-0.028	5.105

<r²> (average value of r²) Å²

<r²>	92.507
(<r²>)^1/2	9.618

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

using model chemistry: BLYP/6-31G(2df,p)

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: BLYP/6-31G(2df,p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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