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 B3PW91/6-311G**

	hartrees
Energy at 0K	-218.357117
Energy at 298.15K	-218.364937
HF Energy	-218.357117
Nuclear repulsion energy	128.012133

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 B3PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3118	3003	28.52
2	A'	3047	2935	44.18
3	A'	3036	2924	25.67
4	A'	3029	2917	21.65
5	A'	1515	1459	5.51
6	A'	1502	1447	3.75
7	A'	1490	1435	0.62
8	A'	1430	1378	15.72
9	A'	1410	1358	2.38
10	A'	1331	1282	0.57
11	A'	1142	1100	1.66
12	A'	1071	1032	90.66
13	A'	1046	1007	23.47
14	A'	904	871	9.83
15	A'	450	434	6.56
16	A'	264	254	3.32
17	A"	3110	2995	80.98
18	A"	3089	2975	6.72
19	A"	3068	2955	8.62
20	A"	1497	1441	8.68
21	A"	1315	1267	0.05
22	A"	1268	1221	0.67
23	A"	1190	1146	1.34
24	A"	895	862	1.93
25	A"	770	742	2.52
26	A"	233	224	0.00
27	A"	124	119	3.09

Unscaled Zero Point Vibrational Energy (zpe) 21171.1 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 20389.9 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 B3PW91/6-311G**

A	B	C
0.91293	0.12467	0.11688

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

Geometric Data calculated at B3PW91/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.121	-0.784	0.000
C2	0.000	0.724	0.000
C3	-1.455	1.182	0.000
F4	1.461	-1.159	0.000
H5	-0.346	-1.220	0.891
H6	-0.346	-1.220	-0.891
H7	0.523	1.115	-0.879
H8	0.523	1.115	0.879
H9	-1.522	2.273	0.000
H10	-1.990	0.819	-0.883
H11	-1.990	0.819	0.883

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5127	2.5205	1.3914	1.0961	1.0961	2.1308	2.1308	3.4708	2.7945	2.7945
C2	1.5127		1.5259	2.3833	2.1657	2.1657	1.0950	1.0950	2.1718	2.1793	2.1793
C3	2.5205	1.5259		3.7402	2.7919	2.7919	2.1655	2.1655	1.0925	1.0946	1.0946
F4	1.3914	2.3833	3.7402		2.0156	2.0156	2.6125	2.6125	4.5474	4.0750	4.0750
H5	1.0961	2.1657	2.7919	2.0156		1.7812	3.0557	2.4910	3.7915	3.1637	2.6194
H6	1.0961	2.1657	2.7919	2.0156	1.7812		2.4910	3.0557	3.7915	2.6194	3.1637
H7	2.1308	1.0950	2.1655	2.6125	3.0557	2.4910		1.7585	2.5089	2.5298	3.0834
H8	2.1308	1.0950	2.1655	2.6125	2.4910	3.0557	1.7585		2.5089	3.0834	2.5298
H9	3.4708	2.1718	1.0925	4.5474	3.7915	3.7915	2.5089	2.5089		1.7641	1.7641
H10	2.7945	2.1793	1.0946	4.0750	3.1637	2.6194	2.5298	3.0834	1.7641		1.7670
H11	2.7945	2.1793	1.0946	4.0750	2.6194	3.1637	3.0834	2.5298	1.7641	1.7670

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	112.097	C1	C2	H7	108.529
C1	C2	H8	108.529	C2	C1	F4	110.234
C2	C1	H5	111.227	C2	C1	H6	111.227
C2	C3	H9	111.005	C2	C3	H10	111.478
C2	C3	H11	111.478	C3	C2	H7	110.348
C3	C2	H8	110.348	F4	C1	H5	107.662
F4	C1	H6	107.662	H5	C1	H6	108.692
H7	C2	H8	106.821	H9	C3	H10	107.526
H9	C3	H11	107.526	H10	C3	H11	107.628

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.103
2	C	-0.315
3	C	-0.355
4	F	-0.284
5	H	0.103
6	H	0.103
7	H	0.135
8	H	0.135
9	H	0.132
10	H	0.122
11	H	0.122

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

	x	y	z	Total
	-1.750	0.778	0.000	1.915
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.225	2.192	0.000
y	2.192	-25.834	0.000
z	0.000	0.000	-24.544

Traceless
	x	y	z
x	-3.036	2.192	0.000
y	2.192	0.551	0.000
z	0.000	0.000	2.485

Polar
3z²-r²	4.970
x²-y²	-2.392
xy	2.192
xz	0.000
yz	0.000

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

	x	y	z
x	5.541	-0.291	0.000
y	-0.291	5.504	0.000
z	0.000	0.000	4.969

<r²> (average value of r²) Å²

<r²>	103.376
(<r²>)^1/2	10.167

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B3PW91/6-311G**

	hartrees
Energy at 0K	-218.357637
Energy at 298.15K
HF Energy	-218.357637
Nuclear repulsion energy	130.365771

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 B3PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3127	3012	23.68
2	A	3111	2996	48.08
3	A	3091	2977	47.92
4	A	3072	2959	17.73
5	A	3039	2927	18.49
6	A	3037	2925	38.83
7	A	3031	2920	23.58
8	A	1507	1452	1.50
9	A	1504	1448	10.39
10	A	1489	1434	7.62
11	A	1468	1414	3.62
12	A	1425	1373	10.96
13	A	1407	1355	5.41
14	A	1376	1325	0.40
15	A	1302	1254	1.50
16	A	1275	1228	1.40
17	A	1174	1131	1.30
18	A	1124	1082	9.85
19	A	1092	1052	48.76
20	A	984	948	50.55
21	A	921	887	3.85
22	A	881	848	4.37
23	A	769	741	0.68
24	A	478	460	4.10
25	A	314	303	1.20
26	A	215	207	1.70
27	A	143	137	2.53

Unscaled Zero Point Vibrational Energy (zpe) 21177.8 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 20396.4 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 B3PW91/6-311G**

A	B	C
0.48453	0.17020	0.14335

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

Geometric Data calculated at B3PW91/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.798	0.514	0.295
C2	-0.594	0.655	-0.280
C3	-1.528	-0.482	0.118
F4	1.394	-0.659	-0.170
H5	1.440	1.349	-0.003
H6	0.773	0.455	1.389
H7	-0.515	0.715	-1.371
H8	-0.998	1.618	0.057
H9	-2.513	-0.365	-0.341
H10	-1.119	-1.444	-0.200
H11	-1.667	-0.520	1.203

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5126	2.5365	1.3946	1.0948	1.0961	2.1306	2.1213	3.4841	2.7841	2.8228
C2	1.5126		1.5249	2.3851	2.1670	2.1669	1.0957	1.0971	2.1743	2.1651	2.1755
C3	2.5365	1.5249		2.9412	3.4899	2.7914	2.1627	2.1673	1.0929	1.0922	1.0948
F4	1.3946	2.3851	2.9412		2.0145	2.0138	2.6403	3.3095	3.9215	2.6326	3.3571
H5	1.0948	2.1670	3.4899	2.0145		1.7835	2.4692	2.4536	4.3221	3.7929	3.8211
H6	1.0961	2.1669	2.7914	2.0138	1.7835		3.0571	2.5025	3.8035	3.1166	2.6343
H7	2.1306	1.0957	2.1627	2.6403	2.4692	3.0571		1.7577	2.4940	2.5288	3.0789
H8	2.1213	1.0971	2.1673	3.3095	2.4536	2.5025	1.7577		2.5274	3.0751	2.5167
H9	3.4841	2.1743	1.0929	3.9215	4.3221	3.8035	2.4940	2.5274		1.7685	1.7679
H10	2.7841	2.1651	1.0922	2.6326	3.7929	3.1166	2.5288	3.0751	1.7685		1.7672
H11	2.8228	2.1755	1.0948	3.3571	3.8211	2.6343	3.0789	2.5167	1.7679	1.7672

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	113.249	C1	C2	H7	108.487
C1	C2	H8	107.690	C2	C1	F4	110.192
C2	C1	H5	111.425	C2	C1	H6	111.334
C2	C3	H9	111.244	C2	C3	H10	110.554
C2	C3	H11	111.224	C3	C2	H7	110.159
C3	C2	H8	110.438	F4	C1	H5	107.437
F4	C1	H6	107.297	H5	C1	H6	108.991
H7	C2	H8	106.562	H9	C3	H10	108.055
H9	C3	H11	107.817	H10	C3	H11	107.804

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.088
2	C	-0.314
3	C	-0.341
4	F	-0.287
5	H	0.112
6	H	0.105
7	H	0.135
8	H	0.122
9	H	0.125
10	H	0.139
11	H	0.117

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

	x	y	z	Total
	-0.959	1.465	0.470	1.813
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.884	1.759	0.649
y	1.759	-25.351	0.019
z	0.649	0.019	-24.708

Traceless
	x	y	z
x	-1.854	1.759	0.649
y	1.759	0.444	0.019
z	0.649	0.019	1.410

Polar
3z²-r²	2.819
x²-y²	-1.532
xy	1.759
xz	0.649
yz	0.019

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

	x	y	z
x	5.653	0.261	0.064
y	0.261	5.275	-0.042
z	0.064	-0.042	5.087

<r²> (average value of r²) Å²

<r²>	91.581
(<r²>)^1/2	9.570

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

using model chemistry: B3PW91/6-311G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2FCH2CH3 (1-Fluoropropane)

using model chemistry: B3PW91/6-311G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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