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	-218.225223
Energy at 298.15K	-218.233079
HF Energy	-218.009698
Nuclear repulsion energy	127.917225

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'	3133	3133	30.66
2	A'	3066	3066	47.79
3	A'	3056	3056	29.53
4	A'	3050	3050	11.94
5	A'	1538	1538	3.63
6	A'	1525	1525	3.84
7	A'	1511	1511	0.59
8	A'	1452	1452	15.96
9	A'	1431	1431	1.79
10	A'	1350	1350	0.92
11	A'	1153	1153	1.36
12	A'	1073	1073	74.13
13	A'	1045	1045	34.85
14	A'	911	911	8.77
15	A'	452	452	6.49
16	A'	268	268	3.61
17	A"	3129	3129	93.99
18	A"	3109	3109	1.48
19	A"	3092	3092	4.22
20	A"	1518	1518	7.66
21	A"	1332	1332	0.03
22	A"	1285	1285	0.51
23	A"	1209	1209	1.80
24	A"	907	907	1.80
25	A"	781	781	1.52
26	A"	235	235	0.00
27	A"	127	127	3.26

Unscaled Zero Point Vibrational Energy (zpe) 21367.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21367.3 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 B2PLYP/6-311G**

A	B	C
0.91035	0.12451	0.11670

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	0.121	-0.785	0.000
C2	0.000	0.725	0.000
C3	-1.461	1.179	0.000
F4	1.466	-1.156	0.000
H5	-0.342	-1.219	0.890
H6	-0.342	-1.219	-0.890
H7	0.520	1.115	-0.879
H8	0.520	1.115	0.879
H9	-1.532	2.268	0.000
H10	-1.990	0.811	-0.883
H11	-1.990	0.811	0.883

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5150	2.5218	1.3951	1.0937	1.0937	2.1311	2.1311	3.4714	2.7903	2.7903
C2	1.5150		1.5298	2.3850	2.1655	2.1655	1.0933	1.0933	2.1738	2.1791	2.1791
C3	2.5218	1.5298		3.7442	2.7914	2.7914	2.1681	2.1681	1.0912	1.0933	1.0933
F4	1.3951	2.3850	3.7442		2.0169	2.0169	2.6126	2.6126	4.5506	4.0738	4.0738
H5	1.0937	2.1655	2.7914	2.0169		1.7807	3.0532	2.4880	3.7898	3.1593	2.6145
H6	1.0937	2.1655	2.7914	2.0169	1.7807		2.4880	3.0532	3.7898	2.6145	3.1593
H7	2.1311	1.0933	2.1681	2.6126	3.0532	2.4880		1.7588	2.5122	2.5283	3.0820
H8	2.1311	1.0933	2.1681	2.6126	2.4880	3.0532	1.7588		2.5122	3.0820	2.5283
H9	3.4714	2.1738	1.0912	4.5506	3.7898	3.7898	2.5122	2.5122		1.7639	1.7639
H10	2.7903	2.1791	1.0933	4.0738	3.1593	2.6145	2.5283	3.0820	1.7639		1.7664
H11	2.7903	2.1791	1.0933	4.0738	2.6145	3.1593	3.0820	2.5283	1.7639	1.7664

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	111.839	C1	C2	H7	108.496
C1	C2	H8	108.496	C2	C1	F4	110.014
C2	C1	H5	111.195	C2	C1	H6	111.195
C2	C3	H9	110.970	C2	C3	H10	111.259
C2	C3	H11	111.259	C3	C2	H7	110.385
C3	C2	H8	110.385	F4	C1	H5	107.658
F4	C1	H6	107.658	H5	C1	H6	108.991
H7	C2	H8	107.092	H9	C3	H10	107.703
H9	C3	H11	107.703	H10	C3	H11	107.777

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.138
2	C	-0.271
3	C	-0.313
4	F	-0.293
5	H	0.088
6	H	0.088
7	H	0.117
8	H	0.117
9	H	0.117
10	H	0.106
11	H	0.106

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

	x	y	z	Total
	-1.760	0.761	0.000	1.918
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.641	2.217	0.000
y	2.217	-26.196	0.000
z	0.000	0.000	-24.864

Traceless
	x	y	z
x	-3.111	2.217	0.000
y	2.217	0.557	0.000
z	0.000	0.000	2.555

Polar
3z²-r²	5.109
x²-y²	-2.445
xy	2.217
xz	0.000
yz	0.000

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

	x	y	z
x	5.496	-0.282	0.000
y	-0.282	5.439	0.000
z	0.000	0.000	4.942

<r²> (average value of r²) Å²

<r²>	103.699
(<r²>)^1/2	10.183

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B2PLYP/6-311G**

	hartrees
Energy at 0K	-218.225934
Energy at 298.15K
HF Energy	-218.010255
Nuclear repulsion energy	130.380587

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	3143	3143	25.33
2	A	3126	3126	59.35
3	A	3116	3116	39.78
4	A	3091	3091	18.06
5	A	3061	3061	33.40
6	A	3055	3055	27.55
7	A	3051	3051	19.45
8	A	1531	1531	1.02
9	A	1526	1526	8.74
10	A	1511	1511	7.14
11	A	1491	1491	2.75
12	A	1446	1446	11.22
13	A	1427	1427	5.05
14	A	1395	1395	0.40
15	A	1316	1316	1.09
16	A	1290	1290	1.28
17	A	1192	1192	1.72
18	A	1135	1135	8.42
19	A	1095	1095	43.33
20	A	987	987	49.59
21	A	932	932	4.17
22	A	885	885	4.32
23	A	780	780	0.69
24	A	484	484	4.36
25	A	319	319	1.18
26	A	224	224	1.88
27	A	145	145	2.55

Unscaled Zero Point Vibrational Energy (zpe) 21376.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21376.2 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 B2PLYP/6-311G**

A	B	C
0.48008	0.17144	0.14386

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	0.799	0.518	0.296
C2	-0.594	0.662	-0.281
C3	-1.522	-0.486	0.119
F4	1.385	-0.663	-0.170
H5	1.446	1.345	-0.006
H6	0.773	0.459	1.387
H7	-0.514	0.719	-1.371
H8	-1.002	1.620	0.059
H9	-2.508	-0.373	-0.336
H10	-1.104	-1.441	-0.203
H11	-1.653	-0.524	1.204

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5151	2.5350	1.3982	1.0924	1.0937	2.1312	2.1243	3.4827	2.7764	2.8146
C2	1.5151		1.5287	2.3843	2.1693	2.1667	1.0940	1.0956	2.1760	2.1647	2.1749
C3	2.5350	1.5287		2.9266	3.4894	2.7872	2.1645	2.1699	1.0916	1.0907	1.0935
F4	1.3982	2.3843	2.9266		2.0160	2.0151	2.6378	3.3107	3.9072	2.6082	3.3370
H5	1.0924	2.1693	3.4894	2.0160		1.7829	2.4694	2.4637	4.3236	3.7821	3.8154
H6	1.0937	2.1667	2.7872	2.0151	1.7829		3.0548	2.5018	3.7981	3.1086	2.6237
H7	2.1312	1.0940	2.1645	2.6378	2.4694	3.0548		1.7593	2.4975	2.5249	3.0770
H8	2.1243	1.0956	2.1699	3.3107	2.4637	2.5018	1.7593		2.5292	3.0736	2.5156
H9	3.4827	2.1760	1.0916	3.9072	4.3236	3.7981	2.4975	2.5292		1.7685	1.7676
H10	2.7764	2.1647	1.0907	2.6082	3.7821	3.1086	2.5249	3.0736	1.7685		1.7666
H11	2.8146	2.1749	1.0935	3.3370	3.8154	2.6237	3.0770	2.5156	1.7676	1.7666

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	112.787	C1	C2	H7	108.466
C1	C2	H8	107.841	C2	C1	F4	109.792
C2	C1	H5	111.574	C2	C1	H6	111.285
C2	C3	H9	111.191	C2	C3	H10	110.345
C2	C3	H11	110.989	C3	C2	H7	110.137
C3	C2	H8	110.472	F4	C1	H5	107.441
F4	C1	H6	107.296	H5	C1	H6	109.285
H7	C2	H8	106.930	H9	C3	H10	108.267
H9	C3	H11	107.978	H10	C3	H11	107.954

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.123
2	C	-0.270
3	C	-0.299
4	F	-0.296
5	H	0.099
6	H	0.090
7	H	0.117
8	H	0.104
9	H	0.110
10	H	0.122
11	H	0.101

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

	x	y	z	Total
	-0.930	1.484	0.477	1.815
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.233	1.760	0.645
y	1.760	-25.723	0.041
z	0.645	0.041	-25.045

Traceless
	x	y	z
x	-1.849	1.760	0.645
y	1.760	0.416	0.041
z	0.645	0.041	1.433

Polar
3z²-r²	2.865
x²-y²	-1.510
xy	1.760
xz	0.645
yz	0.041

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

	x	y	z
x	5.580	0.246	0.055
y	0.246	5.240	-0.034
z	0.055	-0.034	5.053

<r²> (average value of r²) Å²

<r²>	91.563
(<r²>)^1/2	9.569

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)