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 B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-218.467574
Energy at 298.15K	-218.475386
HF Energy	-218.467574
Nuclear repulsion energy	127.817927

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 B3LYP/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3096	2995	27.99
2	A'	3035	2937	59.01
3	A'	3027	2928	16.57
4	A'	3023	2925	8.07
5	A'	1519	1470	5.89
6	A'	1507	1458	2.00
7	A'	1494	1446	0.71
8	A'	1423	1377	11.08
9	A'	1413	1367	1.38
10	A'	1336	1293	0.96
11	A'	1136	1100	0.97
12	A'	1043	1009	64.30
13	A'	1018	985	65.35
14	A'	901	871	7.78
15	A'	447	433	6.66
16	A'	269	260	3.46
17	A"	3091	2990	77.80
18	A"	3072	2972	2.04
19	A"	3052	2953	2.21
20	A"	1503	1454	6.75
21	A"	1319	1276	0.03
22	A"	1269	1227	0.41
23	A"	1189	1151	1.22
24	A"	898	869	1.14
25	A"	765	740	1.96
26	A"	228	221	0.00
27	A"	122	118	3.36

Unscaled Zero Point Vibrational Energy (zpe) 21096.7 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 20411.1 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 B3LYP/aug-cc-pVTZ

A	B	C
0.91258	0.12410	0.11635

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.119	-0.781	0.000
C2	0.000	0.728	0.000
C3	-1.460	1.182	0.000
F4	1.467	-1.164	0.000
H5	-0.340	-1.221	0.889
H6	-0.340	-1.221	-0.889
H7	0.518	1.120	-0.878
H8	0.518	1.120	0.878
H9	-1.529	2.269	0.000
H10	-1.991	0.817	-0.882
H11	-1.991	0.817	0.882

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5136	2.5191	1.4007	1.0924	1.0924	2.1317	2.1317	3.4668	2.7903	2.7903
C2	1.5136		1.5290	2.3936	2.1683	2.1683	1.0920	1.0920	2.1708	2.1794	2.1794
C3	2.5191	1.5290		3.7505	2.7955	2.7955	2.1650	2.1650	1.0897	1.0916	1.0916
F4	1.4007	2.3936	3.7505		2.0138	2.0138	2.6242	2.6242	4.5559	4.0815	4.0815
H5	1.0924	2.1683	2.7955	2.0138		1.7772	3.0552	2.4931	3.7922	3.1646	2.6232
H6	1.0924	2.1683	2.7955	2.0138	1.7772		2.4931	3.0552	3.7922	2.6232	3.1646
H7	2.1317	1.0920	2.1650	2.6242	3.0552	2.4931		1.7550	2.5059	2.5275	3.0794
H8	2.1317	1.0920	2.1650	2.6242	2.4931	3.0552	1.7550		2.5059	3.0794	2.5275
H9	3.4668	2.1708	1.0897	4.5559	3.7922	3.7922	2.5059	2.5059		1.7601	1.7601
H10	2.7903	2.1794	1.0916	4.0815	3.1646	2.6232	2.5275	3.0794	1.7601		1.7631
H11	2.7903	2.1794	1.0916	4.0815	2.6232	3.1646	3.0794	2.5275	1.7601	1.7631

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	111.776	C1	C2	H7	108.715
C1	C2	H8	108.715	C2	C1	F4	110.374
C2	C1	H5	111.594	C2	C1	H6	111.594
C2	C3	H9	110.870	C2	C3	H10	111.445
C2	C3	H11	111.445	C3	C2	H7	110.273
C3	C2	H8	110.273	F4	C1	H5	107.106
F4	C1	H6	107.106	H5	C1	H6	108.864
H7	C2	H8	106.948	H9	C3	H10	107.588
H9	C3	H11	107.588	H10	C3	H11	107.717

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.044
2	C	-0.145
3	C	-0.688
4	F	-0.477
5	H	0.219
6	H	0.219
7	H	0.158
8	H	0.158
9	H	0.194
10	H	0.203
11	H	0.203

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

	x	y	z	Total
	-1.865	0.883	0.000	2.063
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.067	2.368	0.000
y	2.368	-26.300	0.000
z	0.000	0.000	-24.929

Traceless
	x	y	z
x	-3.453	2.368	0.000
y	2.368	0.699	0.000
z	0.000	0.000	2.755

Polar
3z²-r²	5.509
x²-y²	-2.768
xy	2.368
xz	0.000
yz	0.000

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

	x	y	z
x	6.515	-0.432	0.000
y	-0.432	6.337	0.000
z	0.000	0.000	5.608

<r²> (average value of r²) Å²

<r²>	104.038
(<r²>)^1/2	10.200

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-218.467781
Energy at 298.15K
HF Energy	-218.467781
Nuclear repulsion energy	129.988189

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 B3LYP/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3103	3002	23.78
2	A	3088	2988	49.20
3	A	3077	2977	36.62
4	A	3052	2953	19.96
5	A	3029	2931	14.25
6	A	3028	2930	40.46
7	A	3018	2920	14.66
8	A	1511	1462	2.27
9	A	1508	1459	8.09
10	A	1496	1448	5.84
11	A	1476	1428	2.61
12	A	1423	1376	7.37
13	A	1407	1361	5.28
14	A	1384	1339	0.65
15	A	1303	1261	1.29
16	A	1272	1231	1.27
17	A	1174	1136	1.33
18	A	1120	1084	7.66
19	A	1070	1035	44.52
20	A	969	937	63.48
21	A	922	892	5.77
22	A	867	839	4.15
23	A	767	742	0.88
24	A	476	461	4.37
25	A	313	303	1.28
26	A	208	201	1.43
27	A	137	133	2.34

Unscaled Zero Point Vibrational Energy (zpe) 21099.2 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 20413.5 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 B3LYP/aug-cc-pVTZ

A	B	C
0.48906	0.16679	0.14161

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.792	0.513	0.302
C2	-0.595	0.645	-0.288
C3	-1.544	-0.480	0.118
F4	1.418	-0.650	-0.171
H5	1.430	1.352	0.023
H6	0.761	0.433	1.392
H7	-0.507	0.694	-1.376
H8	-0.993	1.612	0.036
H9	-2.529	-0.341	-0.329
H10	-1.163	-1.449	-0.203
H11	-1.673	-0.513	1.202

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5135	2.5453	1.4030	1.0913	1.0925	2.1306	2.1135	3.4866	2.8148	2.8176
C2	1.5135		1.5275	2.3966	2.1679	2.1692	1.0926	1.0943	2.1714	2.1712	2.1740
C3	2.5453	1.5275		2.9811	3.4953	2.7873	2.1652	2.1646	1.0902	1.0895	1.0919
F4	1.4030	2.3966	2.9811		2.0123	2.0120	2.6392	3.3126	3.9617	2.7012	3.3848
H5	1.0913	2.1679	3.4953	2.0123		1.7795	2.4793	2.4378	4.3208	3.8238	3.8083
H6	1.0925	2.1692	2.7873	2.0120	1.7795		3.0557	2.5107	3.7924	3.1278	2.6181
H7	2.1306	1.0926	2.1652	2.6392	2.4793	3.0557		1.7529	2.5010	2.5292	3.0765
H8	2.1135	1.0943	2.1646	3.3126	2.4378	2.5107	1.7529		2.5109	3.0742	2.5174
H9	3.4866	2.1714	1.0902	3.9617	4.3208	3.7924	2.5010	2.5109		1.7630	1.7627
H10	2.8148	2.1712	1.0895	2.7012	3.8238	3.1278	2.5292	3.0742	1.7630		1.7633
H11	2.8176	2.1740	1.0919	3.3848	3.8083	2.6181	3.0765	2.5174	1.7627	1.7633

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	113.645	C1	C2	H7	108.604
C1	C2	H8	107.183	C2	C1	F4	110.462
C2	C1	H5	111.639	C2	C1	H6	111.665
C2	C3	H9	110.988	C2	C3	H10	111.019
C2	C3	H11	111.097	C3	C2	H7	110.353
C3	C2	H8	110.202	F4	C1	H5	106.900
F4	C1	H6	106.802	H5	C1	H6	109.145
H7	C2	H8	106.562	H9	C3	H10	107.960
H9	C3	H11	107.764	H10	C3	H11	107.867

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.032
2	C	-0.168
3	C	-0.697
4	F	-0.469
5	H	0.204
6	H	0.213
7	H	0.164
8	H	0.173
9	H	0.183
10	H	0.229
11	H	0.200

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

	x	y	z	Total
	-1.110	1.520	0.485	1.943
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.550	1.840	0.749
y	1.840	-25.886	-0.043
z	0.749	-0.043	-25.146

Traceless
	x	y	z
x	-2.034	1.840	0.749
y	1.840	0.461	-0.043
z	0.749	-0.043	1.572

Polar
3z²-r²	3.145
x²-y²	-1.664
xy	1.840
xz	0.749
yz	-0.043

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

	x	y	z
x	6.575	0.241	0.055
y	0.241	6.095	-0.032
z	0.055	-0.032	5.777

<r²> (average value of r²) Å²

<r²>	92.727
(<r²>)^1/2	9.629

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

using model chemistry: B3LYP/aug-cc-pVTZ

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: B3LYP/aug-cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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