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 B3PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-218.308188
Energy at 298.15K	-218.316003
HF Energy	-218.308188
Nuclear repulsion energy	128.228971

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 B3PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3131	3010	24.08
2	A'	3051	2934	35.45
3	A'	3043	2925	17.66
4	A'	3015	2899	35.12
5	A'	1518	1459	2.89
6	A'	1501	1443	3.69
7	A'	1487	1429	0.27
8	A'	1433	1378	16.00
9	A'	1405	1351	0.84
10	A'	1327	1276	1.43
11	A'	1140	1096	7.03
12	A'	1100	1058	91.58
13	A'	1051	1011	2.70
14	A'	902	867	8.01
15	A'	451	434	5.26
16	A'	263	253	2.36
17	A"	3121	3000	56.28
18	A"	3094	2975	9.83
19	A"	3057	2939	25.24
20	A"	1496	1438	6.62
21	A"	1313	1262	0.08
22	A"	1270	1221	0.55
23	A"	1195	1149	1.05
24	A"	889	855	1.68
25	A"	760	731	2.22
26	A"	231	222	0.00
27	A"	129	124	2.42

Unscaled Zero Point Vibrational Energy (zpe) 21186.0 cm^-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 20368.2 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 B3PW91/6-31G(2df,p)

A	B	C
0.91208	0.12520	0.11733

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

Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.132	-0.786	0.000
C2	0.000	0.725	0.000
C3	-1.459	1.174	0.000
F4	1.459	-1.151	0.000
H5	-0.347	-1.220	0.889
H6	-0.347	-1.220	-0.889
H7	0.521	1.120	-0.880
H8	0.521	1.120	0.880
H9	-1.533	2.265	0.000
H10	-1.991	0.806	-0.884
H11	-1.991	0.806	0.884

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5162	2.5238	1.3764	1.0990	1.0990	2.1350	2.1350	3.4753	2.7965	2.7965
C2	1.5162		1.5262	2.3764	2.1664	2.1664	1.0962	1.0962	2.1730	2.1798	2.1798
C3	2.5238	1.5262		3.7306	2.7853	2.7853	2.1670	2.1670	1.0935	1.0956	1.0956
F4	1.3764	2.3764	3.7306		2.0137	2.0137	2.6101	2.6101	4.5409	4.0635	4.0635
H5	1.0990	2.1664	2.7853	2.0137		1.7773	3.0592	2.4964	3.7872	3.1544	2.6092
H6	1.0990	2.1664	2.7853	2.0137	1.7773		2.4964	3.0592	3.7872	2.6092	3.1544
H7	2.1350	1.0962	2.1670	2.6101	3.0592	2.4964		1.7591	2.5106	2.5317	3.0854
H8	2.1350	1.0962	2.1670	2.6101	2.4964	3.0592	1.7591		2.5106	3.0854	2.5317
H9	3.4753	2.1730	1.0935	4.5409	3.7872	3.7872	2.5106	2.5106		1.7664	1.7664
H10	2.7965	2.1798	1.0956	4.0635	3.1544	2.6092	2.5317	3.0854	1.7664		1.7680
H11	2.7965	2.1798	1.0956	4.0635	2.6092	3.1544	3.0854	2.5317	1.7664	1.7680

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	112.103	C1	C2	H7	108.550
C1	C2	H8	108.550	C2	C1	F4	110.386
C2	C1	H5	110.859	C2	C1	H6	110.859
C2	C3	H9	111.015	C2	C3	H10	111.438
C2	C3	H11	111.438	C3	C2	H7	110.377
C3	C2	H8	110.377	F4	C1	H5	108.359
F4	C1	H6	108.359	H5	C1	H6	107.923
H7	C2	H8	106.708	H9	C3	H10	107.586
H9	C3	H11	107.586	H10	C3	H11	107.583

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.063
2	C	-0.258
3	C	-0.453
4	F	-0.169
5	H	0.118
6	H	0.118
7	H	0.137
8	H	0.137
9	H	0.148
10	H	0.143
11	H	0.143

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

	x	y	z	Total
	-1.521	0.714	0.000	1.680
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.495	1.947	0.000
y	1.947	-25.362	0.000
z	0.000	0.000	-24.197

Traceless
	x	y	z
x	-2.716	1.947	0.000
y	1.947	0.484	0.000
z	0.000	0.000	2.232

Polar
3z²-r²	4.464
x²-y²	-2.133
xy	1.947
xz	0.000
yz	0.000

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

	x	y	z
x	5.402	-0.291	0.000
y	-0.291	5.388	0.000
z	0.000	0.000	4.926

<r²> (average value of r²) Å²

<r²>	102.783
(<r²>)^1/2	10.138

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B3PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-218.308596
Energy at 298.15K
HF Energy	-218.308596
Nuclear repulsion energy	130.667746

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 B3PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3141	3020	20.54
2	A	3124	3003	36.67
3	A	3087	2968	26.16
4	A	3069	2951	49.01
5	A	3047	2930	21.06
6	A	3041	2924	11.00
7	A	3019	2902	43.01
8	A	1511	1453	1.35
9	A	1502	1444	6.81
10	A	1489	1431	5.94
11	A	1469	1412	2.03
12	A	1430	1374	13.29
13	A	1400	1346	4.12
14	A	1373	1320	0.41
15	A	1300	1250	1.29
16	A	1277	1228	1.34
17	A	1179	1133	1.23
18	A	1132	1088	30.69
19	A	1103	1061	33.54
20	A	993	954	30.72
21	A	917	882	2.56
22	A	882	848	3.28
23	A	766	737	0.65
24	A	477	459	2.78
25	A	310	298	1.03
26	A	214	206	1.51
27	A	142	137	1.90

Unscaled Zero Point Vibrational Energy (zpe) 21197.4 cm^-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 20379.2 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 B3PW91/6-31G(2df,p)

A	B	C
0.48424	0.17182	0.14433

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

Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.805	0.506	0.291
C2	-0.592	0.662	-0.276
C3	-1.522	-0.482	0.117
F4	1.379	-0.660	-0.171
H5	1.449	1.344	-0.005
H6	0.781	0.460	1.389
H7	-0.519	0.731	-1.368
H8	-0.992	1.623	0.072
H9	-2.510	-0.366	-0.338
H10	-1.108	-1.440	-0.208
H11	-1.657	-0.528	1.204

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5163	2.5346	1.3793	1.0978	1.0991	2.1349	2.1275	3.4854	2.7740	2.8223
C2	1.5163		1.5259	2.3764	2.1696	2.1673	1.0968	1.0975	2.1768	2.1652	2.1769
C3	2.5346	1.5259		2.9214	3.4901	2.7945	2.1640	2.1713	1.0938	1.0933	1.0958
F4	1.3793	2.3764	2.9214		2.0128	2.0114	2.6409	3.3009	3.9042	2.6068	3.3356
H5	1.0978	2.1696	3.4901	2.0128		1.7806	2.4719	2.4583	4.3258	3.7857	3.8230
H6	1.0991	2.1673	2.7945	2.0114	1.7806		3.0601	2.4955	3.8072	3.1190	2.6371
H7	2.1349	1.0968	2.1640	2.6409	2.4719	3.0601		1.7591	2.4955	2.5304	3.0811
H8	2.1275	1.0975	2.1713	3.3009	2.4583	2.4955	1.7591		2.5356	3.0779	2.5197
H9	3.4854	2.1768	1.0938	3.9042	4.3258	3.8072	2.4955	2.5356		1.7710	1.7693
H10	2.7740	2.1652	1.0933	2.6068	3.7857	3.1190	2.5304	3.0779	1.7710		1.7684
H11	2.8223	2.1769	1.0958	3.3356	3.8230	2.6371	3.0811	2.5197	1.7693	1.7684

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	112.849	C1	C2	H7	108.503
C1	C2	H8	107.893	C2	C1	F4	110.223
C2	C1	H5	111.180	C2	C1	H6	110.920
C2	C3	H9	111.327	C2	C3	H10	110.429
C2	C3	H11	111.213	C3	C2	H7	110.127
C3	C2	H8	110.660	F4	C1	H5	108.157
F4	C1	H6	107.966	H5	C1	H6	108.285
H7	C2	H8	106.577	H9	C3	H10	108.147
H9	C3	H11	107.817	H10	C3	H11	107.767

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.065
2	C	-0.260
3	C	-0.437
4	F	-0.174
5	H	0.121
6	H	0.118
7	H	0.137
8	H	0.126
9	H	0.139
10	H	0.158
11	H	0.137

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

	x	y	z	Total
	-0.838	1.264	0.390	1.566
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.264	1.509	0.567
y	1.509	-24.975	0.001
z	0.567	0.001	-24.339

Traceless
	x	y	z
x	-1.607	1.509	0.567
y	1.509	0.327	0.001
z	0.567	0.001	1.280

Polar
3z²-r²	2.560
x²-y²	-1.289
xy	1.509
xz	0.567
yz	0.001

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

	x	y	z
x	5.588	0.247	0.047
y	0.247	5.150	-0.036
z	0.047	-0.036	4.993

<r²> (average value of r²) Å²

<r²>	90.876
(<r²>)^1/2	9.533

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

using model chemistry: B3PW91/6-31G(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: B3PW91/6-31G(2df,p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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