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 B2PLYP/6-311G*

	hartrees
Energy at 0K	-218.202519
Energy at 298.15K	-218.210378
HF Energy	-217.999856
Nuclear repulsion energy	127.933389

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 B2PLYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	3137	34.65
2	A'	3073	3073	64.01
3	A'	3065	3065	17.58
4	A'	3057	3057	16.14
5	A'	1555	1555	4.08
6	A'	1541	1541	5.39
7	A'	1526	1526	0.45
8	A'	1463	1463	18.29
9	A'	1447	1447	1.89
10	A'	1358	1358	0.62
11	A'	1157	1157	1.24
12	A'	1073	1073	66.71
13	A'	1047	1047	43.17
14	A'	913	913	9.34
15	A'	454	454	6.71
16	A'	270	270	3.78
17	A"	3135	3135	108.57
18	A"	3116	3116	0.63
19	A"	3098	3098	2.68
20	A"	1538	1538	9.21
21	A"	1345	1345	0.08
22	A"	1295	1295	0.39
23	A"	1216	1216	1.74
24	A"	912	912	1.97
25	A"	778	778	1.70
26	A"	236	236	0.00
27	A"	130	130	3.39

Unscaled Zero Point Vibrational Energy (zpe) 21466.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21466.1 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 B2PLYP/6-311G*

A	B	C
0.91160	0.12448	0.11668

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

Geometric Data calculated at B2PLYP/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.120	-0.785	0.000
C2	0.000	0.724	0.000
C3	-1.459	1.182	0.000
F4	1.465	-1.157	0.000
H5	-0.341	-1.222	0.890
H6	-0.341	-1.222	-0.890
H7	0.523	1.113	-0.878
H8	0.523	1.113	0.878
H9	-1.528	2.271	0.000
H10	-1.992	0.819	-0.882
H11	-1.992	0.819	0.882

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5141	2.5224	1.3952	1.0933	1.0933	2.1298	2.1298	3.4718	2.7947	2.7947
C2	1.5141		1.5290	2.3841	2.1671	2.1671	1.0933	1.0933	2.1739	2.1805	2.1805
C3	2.5224	1.5290		3.7440	2.7965	2.7965	2.1685	2.1685	1.0909	1.0928	1.0928
F4	1.3952	2.3841	3.7440		2.0143	2.0143	2.6098	2.6098	4.5501	4.0778	4.0778
H5	1.0933	2.1671	2.7965	2.0143		1.7796	3.0536	2.4898	3.7946	3.1669	2.6247
H6	1.0933	2.1671	2.7965	2.0143	1.7796		2.4898	3.0536	3.7946	2.6247	3.1669
H7	2.1298	1.0933	2.1685	2.6098	3.0536	2.4898		1.7561	2.5131	2.5316	3.0834
H8	2.1298	1.0933	2.1685	2.6098	2.4898	3.0536	1.7561		2.5131	3.0834	2.5316
H9	3.4718	2.1739	1.0909	4.5501	3.7946	3.7946	2.5131	2.5131		1.7612	1.7612
H10	2.7947	2.1805	1.0928	4.0778	3.1669	2.6247	2.5316	3.0834	1.7612		1.7645
H11	2.7947	2.1805	1.0928	4.0778	2.6247	3.1669	3.0834	2.5316	1.7612	1.7645

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	111.969	C1	C2	H7	108.461
C1	C2	H8	108.461	C2	C1	F4	109.999
C2	C1	H5	111.405	C2	C1	H6	111.405
C2	C3	H9	111.046	C2	C3	H10	111.452
C2	C3	H11	111.452	C3	C2	H7	110.465
C3	C2	H8	110.465	F4	C1	H5	107.466
F4	C1	H6	107.466	H5	C1	H6	108.942
H7	C2	H8	106.852	H9	C3	H10	107.515
H9	C3	H11	107.515	H10	C3	H11	107.663

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.057
2	C	-0.462
3	C	-0.644
4	F	-0.290
5	H	0.187
6	H	0.187
7	H	0.216
8	H	0.216
9	H	0.224
10	H	0.211
11	H	0.211

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

	x	y	z	Total
	-1.779	0.771	0.000	1.939
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.770	2.278	0.000
y	2.278	-26.290	0.000
z	0.000	0.000	-24.852

Traceless
	x	y	z
x	-3.199	2.278	0.000
y	2.278	0.521	0.000
z	0.000	0.000	2.678

Polar
3z²-r²	5.357
x²-y²	-2.480
xy	2.278
xz	0.000
yz	0.000

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

	x	y	z
x	5.394	-0.254	0.000
y	-0.254	5.335	0.000
z	0.000	0.000	4.876

<r²> (average value of r²) Å²

<r²>	103.766
(<r²>)^1/2	10.187

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B2PLYP/6-311G*

	hartrees
Energy at 0K	-218.203257
Energy at 298.15K
HF Energy	-218.000424
Nuclear repulsion energy	130.379489

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 B2PLYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	3150	29.44
2	A	3131	3131	72.35
3	A	3124	3124	37.42
4	A	3096	3096	21.72
5	A	3070	3070	35.97
6	A	3062	3062	28.20
7	A	3056	3056	22.75
8	A	1550	1550	1.85
9	A	1543	1543	9.94
10	A	1531	1531	7.99
11	A	1508	1508	3.21
12	A	1457	1457	11.70
13	A	1440	1440	7.03
14	A	1406	1406	0.31
15	A	1327	1327	1.19
16	A	1297	1297	1.13
17	A	1200	1200	1.66
18	A	1140	1140	8.01
19	A	1096	1096	42.87
20	A	989	989	52.60
21	A	937	937	4.61
22	A	887	887	4.40
23	A	781	781	0.73
24	A	486	486	4.32
25	A	320	320	1.25
26	A	225	225	1.87
27	A	145	145	2.57

Unscaled Zero Point Vibrational Energy (zpe) 21476.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21476.0 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 B2PLYP/6-311G*

A	B	C
0.48052	0.17132	0.14373

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

Geometric Data calculated at B2PLYP/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.800	0.518	0.294
C2	-0.594	0.662	-0.279
C3	-1.522	-0.485	0.118
F4	1.386	-0.663	-0.170
H5	1.448	1.343	-0.010
H6	0.780	0.461	1.386
H7	-0.517	0.722	-1.369
H8	-1.002	1.620	0.062
H9	-2.511	-0.366	-0.328
H10	-1.115	-1.441	-0.213
H11	-1.649	-0.533	1.203

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5142	2.5356	1.3981	1.0922	1.0934	2.1307	2.1244	3.4828	2.7860	2.8152
C2	1.5142		1.5278	2.3849	2.1695	2.1684	1.0939	1.0956	2.1754	2.1670	2.1762
C3	2.5356	1.5278		2.9275	3.4899	2.7933	2.1635	2.1690	1.0913	1.0902	1.0931
F4	1.3981	2.3849	2.9275		2.0134	2.0129	2.6412	3.3115	3.9113	2.6193	3.3330
H5	1.0922	2.1695	3.4899	2.0134		1.7814	2.4677	2.4664	4.3237	3.7893	3.8183
H6	1.0934	2.1684	2.7933	2.0129	1.7814		3.0558	2.5043	3.8016	3.1250	2.6306
H7	2.1307	1.0939	2.1635	2.6412	2.4677	3.0558		1.7569	2.4993	2.5246	3.0776
H8	2.1244	1.0956	2.1690	3.3115	2.4664	2.5043	1.7569		2.5243	3.0749	2.5210
H9	3.4828	2.1754	1.0913	3.9113	4.3237	3.8016	2.4993	2.5243		1.7655	1.7648
H10	2.7860	2.1670	1.0902	2.6193	3.7893	3.1250	2.5246	3.0749	1.7655		1.7645
H11	2.8152	2.1762	1.0931	3.3330	3.8183	2.6306	3.0776	2.5210	1.7648	1.7645

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	112.923	C1	C2	H7	108.488
C1	C2	H8	107.904	C2	C1	F4	109.885
C2	C1	H5	111.667	C2	C1	H6	111.502
C2	C3	H9	111.223	C2	C3	H10	110.622
C2	C3	H11	111.179	C3	C2	H7	110.116
C3	C2	H8	110.462	F4	C1	H5	107.256
F4	C1	H6	107.151	H5	C1	H6	109.189
H7	C2	H8	106.724	H9	C3	H10	108.060
H9	C3	H11	107.782	H10	C3	H11	107.834

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.076
2	C	-0.455
3	C	-0.633
4	F	-0.293
5	H	0.199
6	H	0.189
7	H	0.216
8	H	0.203
9	H	0.215
10	H	0.229
11	H	0.206

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

	x	y	z	Total
	-0.941	1.516	0.480	1.848
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.334	1.765	0.643
y	1.765	-25.769	0.058
z	0.643	0.058	-25.057

Traceless
	x	y	z
x	-1.921	1.765	0.643
y	1.765	0.426	0.058
z	0.643	0.058	1.494

Polar
3z²-r²	2.989
x²-y²	-1.565
xy	1.765
xz	0.643
yz	0.058

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

	x	y	z
x	5.468	0.235	0.050
y	0.235	5.150	-0.034
z	0.050	-0.034	4.984

<r²> (average value of r²) Å²

<r²>	91.650
(<r²>)^1/2	9.573

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

using model chemistry: B2PLYP/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: B2PLYP/6-311G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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