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 PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-218.107102
Energy at 298.15K	-218.114836
HF Energy	-218.107102
Nuclear repulsion energy	127.031452

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 PBEPBEultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3060	3042	21.58
2	A'	2975	2957	34.00
3	A'	2969	2952	19.84
4	A'	2932	2915	41.53
5	A'	1443	1434	3.44
6	A'	1430	1421	3.14
7	A'	1417	1409	0.40
8	A'	1370	1362	14.44
9	A'	1348	1340	1.03
10	A'	1272	1264	2.29
11	A'	1104	1098	1.35
12	A'	1047	1041	62.98
13	A'	1029	1023	39.82
14	A'	878	873	9.03
15	A'	438	436	5.70
16	A'	255	254	2.47
17	A"	3046	3029	50.98
18	A"	3018	3001	13.00
19	A"	2976	2958	29.70
20	A"	1423	1415	6.98
21	A"	1262	1255	0.06
22	A"	1213	1206	0.35
23	A"	1140	1133	0.93
24	A"	860	855	1.91
25	A"	749	745	2.80
26	A"	232	230	0.00
27	A"	128	127	2.30

Unscaled Zero Point Vibrational Energy (zpe) 20505.7 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 20386.7 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 PBEPBEultrafine/cc-pVDZ

A	B	C
0.89595	0.12319	0.11550

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.123	-0.787	0.000
C2	0.000	0.729	0.000
C3	-1.460	1.189	0.000
F4	1.469	-1.169	0.000
H5	-0.363	-1.226	0.902
H6	-0.363	-1.226	-0.902
H7	0.533	1.126	-0.891
H8	0.533	1.126	0.891
H9	-1.532	2.294	0.000
H10	-2.004	0.820	-0.895
H11	-2.004	0.820	0.895

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5206	2.5314	1.3995	1.1146	1.1146	2.1491	2.1491	3.4973	2.8118	2.8118
C2	1.5206		1.5307	2.4002	2.1834	2.1834	1.1111	1.1111	2.1904	2.1966	2.1966
C3	2.5314	1.5307		3.7603	2.8015	2.8015	2.1837	2.1837	1.1077	1.1103	1.1103
F4	1.3995	2.4002	3.7603		2.0429	2.0429	2.6337	2.6337	4.5829	4.1013	4.1013
H5	1.1146	2.1834	2.8015	2.0429		1.8033	3.0897	2.5167	3.8174	3.1792	2.6229
H6	1.1146	2.1834	2.8015	2.0429	1.8033		2.5167	3.0897	3.8174	2.6229	3.1792
H7	2.1491	1.1111	2.1837	2.6337	3.0897	2.5167		1.7814	2.5344	2.5551	3.1172
H8	2.1491	1.1111	2.1837	2.6337	2.5167	3.0897	1.7814		2.5344	3.1172	2.5551
H9	3.4973	2.1904	1.1077	4.5829	3.8174	3.8174	2.5344	2.5344		1.7879	1.7879
H10	2.8118	2.1966	1.1103	4.1013	3.1792	2.6229	2.5551	3.1172	1.7879		1.7900
H11	2.8118	2.1966	1.1103	4.1013	2.6229	3.1792	3.1172	2.5551	1.7879	1.7900

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	112.121	C1	C2	H7	108.492
C1	C2	H8	108.492	C2	C1	F4	110.492
C2	C1	H5	110.963	C2	C1	H6	110.963
C2	C3	H9	111.224	C2	C3	H10	111.561
C2	C3	H11	111.561	C3	C2	H7	110.488
C3	C2	H8	110.488	F4	C1	H5	108.162
F4	C1	H6	108.162	H5	C1	H6	107.989
H7	C2	H8	106.570	H9	C3	H10	107.424
H9	C3	H11	107.424	H10	C3	H11	107.423

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.183
2	C	-0.097
3	C	-0.084
4	F	-0.223
5	H	0.021
6	H	0.021
7	H	0.034
8	H	0.034
9	H	0.038
10	H	0.037
11	H	0.037

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

	x	y	z	Total
	-1.508	0.719	0.000	1.670
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.776	1.852	0.000
y	1.852	-25.845	0.000
z	0.000	0.000	-24.768

Traceless
	x	y	z
x	-2.470	1.852	0.000
y	1.852	0.428	0.000
z	0.000	0.000	2.042

Polar
3z²-r²	4.085
x²-y²	-1.932
xy	1.852
xz	0.000
yz	0.000

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

	x	y	z
x	5.627	-0.299	0.000
y	-0.299	5.621	0.000
z	0.000	0.000	5.054

<r²> (average value of r²) Å²

<r²>	104.483
(<r²>)^1/2	10.222

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-218.107901
Energy at 298.15K
HF Energy	-218.107901
Nuclear repulsion energy	129.474298

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 PBEPBEultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3070	3052	16.76
2	A	3053	3035	33.50
3	A	3010	2993	29.80
4	A	2992	2975	49.19
5	A	2973	2956	22.78
6	A	2964	2947	13.64
7	A	2939	2922	45.35
8	A	1433	1425	4.47
9	A	1432	1423	4.50
10	A	1414	1406	5.62
11	A	1396	1388	2.50
12	A	1364	1356	13.12
13	A	1344	1337	4.22
14	A	1314	1307	1.25
15	A	1250	1243	0.93
16	A	1217	1210	0.90
17	A	1127	1120	1.13
18	A	1085	1079	4.48
19	A	1063	1057	46.57
20	A	953	947	46.71
21	A	887	881	2.81
22	A	867	862	4.73
23	A	745	741	0.67
24	A	465	462	2.91
25	A	310	308	1.03
26	A	217	216	1.71
27	A	146	146	2.00

Unscaled Zero Point Vibrational Energy (zpe) 20514.9 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 20395.9 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 PBEPBEultrafine/cc-pVDZ

A	B	C
0.47343	0.16977	0.14234

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.801	0.520	0.293
C2	-0.600	0.663	-0.279
C3	-1.526	-0.489	0.118
F4	1.393	-0.667	-0.170
H5	1.453	1.369	-0.012
H6	0.777	0.474	1.406
H7	-0.522	0.728	-1.386
H8	-1.011	1.639	0.064
H9	-2.522	-0.395	-0.357
H10	-1.085	-1.457	-0.190
H11	-1.677	-0.524	1.218

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5204	2.5423	1.4046	1.1126	1.1145	2.1478	2.1421	3.5076	2.7752	2.8438
C2	1.5204		1.5304	2.3988	2.1877	2.1849	1.1117	1.1126	2.1953	2.1772	2.1934
C3	2.5423	1.5304		2.9385	3.5132	2.8089	2.1799	2.1894	1.1079	1.1080	1.1105
F4	1.4046	2.3988	2.9385		2.0426	2.0404	2.6631	3.3392	3.9290	2.6013	3.3720
H5	1.1126	2.1877	3.5132	2.0426		1.8073	2.4905	2.4804	4.3627	3.8029	3.8590
H6	1.1145	2.1849	2.8089	2.0404	1.8073		3.0903	2.5213	3.8406	3.1220	2.6561
H7	2.1478	1.1117	2.1799	2.6631	2.4905	3.0903		1.7810	2.5139	2.5540	3.1119
H8	2.1421	1.1126	2.1894	3.3392	2.4804	2.5213	1.7810		2.5681	3.1072	2.5402
H9	3.5076	2.1953	1.1079	3.9290	4.3627	3.8406	2.5139	2.5681		1.7948	1.7924
H10	2.7752	2.1772	1.1080	2.6013	3.8029	3.1220	2.5540	3.1072	1.7948		1.7899
H11	2.8438	2.1934	1.1105	3.3720	3.8590	2.6561	3.1119	2.5402	1.7924	1.7899

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	112.883	C1	C2	H7	108.371
C1	C2	H8	107.885	C2	C1	F4	110.131
C2	C1	H5	111.437	C2	C1	H6	111.100
C2	C3	H9	111.623	C2	C3	H10	110.190
C2	C3	H11	111.313	C3	C2	H7	110.181
C3	C2	H8	110.873	F4	C1	H5	107.918
F4	C1	H6	107.634	H5	C1	H6	108.484
H7	C2	H8	106.395	H9	C3	H10	108.193
H9	C3	H11	107.798	H10	C3	H11	107.571

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.185
2	C	-0.105
3	C	-0.063
4	F	-0.224
5	H	0.021
6	H	0.021
7	H	0.035
8	H	0.023
9	H	0.031
10	H	0.044
11	H	0.032

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

	x	y	z	Total
	-0.835	1.272	0.383	1.569
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.711	1.464	0.531
y	1.464	-25.375	0.051
z	0.531	0.051	-24.886

Traceless
	x	y	z
x	-1.580	1.464	0.531
y	1.464	0.424	0.051
z	0.531	0.051	1.156

Polar
3z²-r²	2.312
x²-y²	-1.336
xy	1.464
xz	0.531
yz	0.051

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

	x	y	z
x	5.790	0.303	0.076
y	0.303	5.366	-0.045
z	0.076	-0.045	5.167

<r²> (average value of r²) Å²

<r²>	92.275
(<r²>)^1/2	9.606

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

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: PBEPBEultrafine/cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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