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/3-21G

	hartrees
Energy at 0K	-217.089682
Energy at 298.15K	-217.097441
HF Energy	-217.089682
Nuclear repulsion energy	125.797065

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3041	3024	30.06
2	A'	2987	2971	27.80
3	A'	2973	2957	18.97
4	A'	2933	2917	41.15
5	A'	1550	1541	1.69
6	A'	1535	1526	4.58
7	A'	1521	1513	1.73
8	A'	1433	1425	13.25
9	A'	1408	1400	4.88
10	A'	1328	1321	0.62
11	A'	1116	1110	0.66
12	A'	1014	1008	54.62
13	A'	980	975	1.03
14	A'	875	870	12.16
15	A'	422	420	4.13
16	A'	248	246	3.43
17	A"	3041	3024	70.81
18	A"	3013	2996	0.23
19	A"	2961	2945	41.23
20	A"	1535	1527	8.71
21	A"	1325	1318	0.56
22	A"	1261	1254	0.01
23	A"	1174	1168	0.12
24	A"	910	905	2.22
25	A"	777	772	3.43
26	A"	234	233	0.00
27	A"	133	132	2.47

Unscaled Zero Point Vibrational Energy (zpe) 20863.2 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 20748.4 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/3-21G

A	B	C
0.88001	0.12051	0.11285

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

Geometric Data calculated at BLYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.114	-0.799	0.000
C2	0.000	0.737	0.000
C3	-1.483	1.197	0.000
F4	1.501	-1.174	0.000
H5	-0.383	-1.214	0.897
H6	-0.383	-1.214	-0.897
H7	0.523	1.125	-0.890
H8	0.523	1.125	0.890
H9	-1.549	2.297	0.000
H10	-2.010	0.822	-0.894
H11	-2.010	0.822	0.894

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5394	2.5557	1.4370	1.1064	1.1064	2.1590	2.1590	3.5134	2.8172	2.8172
C2	1.5394		1.5529	2.4298	2.1812	2.1812	1.1031	1.1031	2.1982	2.2017	2.2017
C3	2.5557	1.5529		3.8113	2.7977	2.7977	2.1956	2.1956	1.1018	1.1036	1.1036
F4	1.4370	2.4298	3.8113		2.0871	2.0871	2.6528	2.6528	4.6203	4.1366	4.1366
H5	1.1064	2.1812	2.7977	2.0871		1.7936	3.0803	2.5089	3.8064	3.1623	2.6062
H6	1.1064	2.1812	2.7977	2.0871	1.7936		2.5089	3.0803	3.8064	2.6062	3.1623
H7	2.1590	1.1031	2.1956	2.6528	3.0803	2.5089		1.7806	2.5407	2.5510	3.1131
H8	2.1590	1.1031	2.1956	2.6528	2.5089	3.0803	1.7806		2.5407	3.1131	2.5510
H9	3.5134	2.1982	1.1018	4.6203	3.8064	3.8064	2.5407	2.5407		1.7853	1.7853
H10	2.8172	2.2017	1.1036	4.1366	3.1623	2.6062	2.5510	3.1131	1.7853		1.7883
H11	2.8172	2.2017	1.1036	4.1366	2.6062	3.1623	3.1131	2.5510	1.7853	1.7883

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	111.475	C1	C2	H7	108.443
C1	C2	H8	108.443	C2	C1	F4	109.394
C2	C1	H5	109.968	C2	C1	H6	109.968
C2	C3	H9	110.654	C2	C3	H10	110.824
C2	C3	H11	110.824	C3	C2	H7	110.372
C3	C2	H8	110.372	F4	C1	H5	109.602
F4	C1	H6	109.602	H5	C1	H6	108.291
H7	C2	H8	107.622	H9	C3	H10	108.098
H9	C3	H11	108.098	H10	C3	H11	108.236

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.054
2	C	-0.399
3	C	-0.532
4	F	-0.271
5	H	0.166
6	H	0.166
7	H	0.190
8	H	0.190
9	H	0.188
10	H	0.178
11	H	0.178

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

	x	y	z	Total
	-1.593	0.700	0.000	1.740
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.726	1.977	0.000
y	1.977	-25.748	0.000
z	0.000	0.000	-24.694

Traceless
	x	y	z
x	-2.505	1.977	0.000
y	1.977	0.462	0.000
z	0.000	0.000	2.043

Polar
3z²-r²	4.086
x²-y²	-1.978
xy	1.977
xz	0.000
yz	0.000

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

	x	y	z
x	4.978	-0.290	0.000
y	-0.290	4.849	0.000
z	0.000	0.000	4.465

<r²> (average value of r²) Å²

<r²>	106.129
(<r²>)^1/2	10.302

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at BLYP/3-21G

	hartrees
Energy at 0K	-217.091333
Energy at 298.15K
HF Energy	-217.091333
Nuclear repulsion energy	129.017282

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3067	3050	18.61
2	A	3043	3027	48.01
3	A	3016	3000	18.41
4	A	2989	2972	61.26
5	A	2980	2963	16.31
6	A	2971	2955	16.64
7	A	2942	2926	48.49
8	A	1548	1540	7.18
9	A	1542	1534	0.86
10	A	1524	1515	7.42
11	A	1506	1497	2.62
12	A	1425	1417	10.03
13	A	1400	1393	10.43
14	A	1374	1367	1.08
15	A	1300	1293	0.35
16	A	1251	1244	0.03
17	A	1162	1156	0.40
18	A	1102	1096	7.88
19	A	1023	1017	19.16
20	A	963	958	28.94
21	A	923	918	8.64
22	A	842	838	3.64
23	A	773	769	2.11
24	A	472	470	1.67
25	A	304	302	2.41
26	A	249	248	3.15
27	A	166	165	2.31

Unscaled Zero Point Vibrational Energy (zpe) 20928.4 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 20813.3 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/3-21G

A	B	C
0.43939	0.17794	0.14388

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

Geometric Data calculated at BLYP/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.812	0.561	0.277
C2	-0.622	0.709	-0.271
C3	-1.476	-0.527	0.124
F4	1.344	-0.706	-0.165
H5	1.462	1.377	-0.087
H6	0.800	0.581	1.382
H7	-0.572	0.789	-1.370
H8	-1.059	1.645	0.119
H9	-2.450	-0.525	-0.390
H10	-0.912	-1.428	-0.159
H11	-1.651	-0.551	1.213

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5417	2.5383	1.4434	1.1050	1.1059	2.1635	2.1677	3.5025	2.6680	2.8598
C2	1.5417		1.5536	2.4244	2.1958	2.1841	1.1037	1.1035	2.2098	2.1598	2.2020
C3	2.5383	1.5536		2.8408	3.5076	2.8272	2.1861	2.2110	1.1011	1.1003	1.1037
F4	1.4434	2.4244	2.8408		2.0876	2.0847	2.7127	3.3734	3.8054	2.3689	3.3005
H5	1.1050	2.1958	3.5076	2.0876		1.7978	2.4762	2.5437	4.3610	3.6755	3.8857
H6	1.1059	2.1841	2.8272	2.0847	1.7978		3.0829	2.4867	3.8640	3.0567	2.7049
H7	2.1635	1.1037	2.1861	2.7127	2.4762	3.0829		1.7854	2.4930	2.5486	3.1035
H8	2.1677	1.1035	2.2110	3.3734	2.5437	2.4867	1.7854		2.6276	3.0886	2.5233
H9	3.5025	2.2098	1.1011	3.8054	4.3610	3.8640	2.4930	2.6276		1.7984	1.7915
H10	2.6680	2.1598	1.1003	2.3689	3.6755	3.0567	2.5486	3.0886	1.7984		1.7885
H11	2.8598	2.2020	1.1037	3.3005	3.8857	2.7049	3.1035	2.5233	1.7915	1.7885

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	110.178	C1	C2	H7	108.614
C1	C2	H8	108.944	C2	C1	F4	108.578
C2	C1	H5	111.051	C2	C1	H6	110.077
C2	C3	H9	111.555	C2	C3	H10	107.713
C2	C3	H11	110.787	C3	C2	H7	109.546
C3	C2	H8	111.509	F4	C1	H5	109.286
F4	C1	H6	109.006	H5	C1	H6	108.813
H7	C2	H8	107.977	H9	C3	H10	109.552
H9	C3	H11	108.693	H10	C3	H11	108.486

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.061
2	C	-0.400
3	C	-0.518
4	F	-0.264
5	H	0.171
6	H	0.169
7	H	0.190
8	H	0.174
9	H	0.175
10	H	0.192
11	H	0.172

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

	x	y	z	Total
	-0.663	1.380	0.388	1.580
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.470	1.633	0.523
y	1.633	-25.316	0.073
z	0.523	0.073	-24.745

Traceless
	x	y	z
x	-1.439	1.633	0.523
y	1.633	0.291	0.073
z	0.523	0.073	1.148

Polar
3z²-r²	2.296
x²-y²	-1.153
xy	1.633
xz	0.523
yz	0.073

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

	x	y	z
x	5.022	0.240	0.020
y	0.240	4.735	0.014
z	0.020	0.014	4.523

<r²> (average value of r²) Å²

<r²>	91.262
(<r²>)^1/2	9.553

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

using model chemistry: BLYP/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: BLYP/3-21G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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