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 B3LYPultrafine/cc-pVTZ

	hartrees
Energy at 0K	-218.463425
Energy at 298.15K	-218.471250
HF Energy	-218.463425
Nuclear repulsion energy	127.920285

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 B3LYPultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3097	2993	29.49
2	A'	3035	2934	53.64
3	A'	3026	2925	15.73
4	A'	3018	2918	18.54
5	A'	1523	1472	4.04
6	A'	1509	1459	3.03
7	A'	1496	1446	0.77
8	A'	1431	1383	12.81
9	A'	1417	1369	0.25
10	A'	1340	1295	0.67
11	A'	1137	1099	1.25
12	A'	1053	1018	82.36
13	A'	1027	992	34.16
14	A'	901	871	8.28
15	A'	449	434	6.29
16	A'	268	259	3.24
17	A"	3090	2987	82.19
18	A"	3069	2967	5.25
19	A"	3049	2948	5.11
20	A"	1503	1453	6.81
21	A"	1321	1277	0.03
22	A"	1273	1230	0.45
23	A"	1194	1154	1.42
24	A"	900	870	1.40
25	A"	769	743	1.97
26	A"	226	219	0.00
27	A"	128	124	3.02

Unscaled Zero Point Vibrational Energy (zpe) 21123.7 cm^-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 20420.3 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 B3LYPultrafine/cc-pVTZ

A	B	C
0.91326	0.12432	0.11655

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

Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.121	-0.783	0.000
C2	0.000	0.727	0.000
C3	-1.459	1.181	0.000
F4	1.465	-1.161	0.000
H5	-0.342	-1.220	0.888
H6	-0.342	-1.220	-0.888
H7	0.519	1.119	-0.877
H8	0.519	1.119	0.877
H9	-1.528	2.268	0.000
H10	-1.991	0.817	-0.881
H11	-1.991	0.817	0.881

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5139	2.5208	1.3959	1.0930	1.0930	2.1313	2.1313	3.4685	2.7923	2.7923
C2	1.5139		1.5285	2.3894	2.1665	2.1665	1.0921	1.0921	2.1711	2.1792	2.1792
C3	2.5208	1.5285		3.7466	2.7929	2.7929	2.1650	2.1650	1.0897	1.0917	1.0917
F4	1.3959	2.3894	3.7466		2.0144	2.0144	2.6197	2.6197	4.5522	4.0783	4.0783
H5	1.0930	2.1665	2.7929	2.0144		1.7761	3.0539	2.4920	3.7899	3.1618	2.6203
H6	1.0930	2.1665	2.7929	2.0144	1.7761		2.4920	3.0539	3.7899	2.6203	3.1618
H7	2.1313	1.0921	2.1650	2.6197	3.0539	2.4920		1.7547	2.5065	2.5278	3.0795
H8	2.1313	1.0921	2.1650	2.6197	2.4920	3.0539	1.7547		2.5065	3.0795	2.5278
H9	3.4685	2.1711	1.0897	4.5522	3.7899	3.7899	2.5065	2.5065		1.7601	1.7601
H10	2.7923	2.1792	1.0917	4.0783	3.1618	2.6203	2.5278	3.0795	1.7601		1.7629
H11	2.7923	2.1792	1.0917	4.0783	2.6203	3.1618	3.0795	2.5278	1.7601	1.7629

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	111.895	C1	C2	H7	108.654
C1	C2	H8	108.654	C2	C1	F4	110.337
C2	C1	H5	111.388	C2	C1	H6	111.388
C2	C3	H9	110.921	C2	C3	H10	111.448
C2	C3	H11	111.448	C3	C2	H7	110.294
C3	C2	H8	110.294	F4	C1	H5	107.444
F4	C1	H6	107.444	H5	C1	H6	108.675
H7	C2	H8	106.899	H9	C3	H10	107.578
H9	C3	H11	107.578	H10	C3	H11	107.677

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.140
2	C	-0.171
3	C	-0.308
4	F	-0.252
5	H	0.054
6	H	0.054
7	H	0.097
8	H	0.097
9	H	0.105
10	H	0.093
11	H	0.093

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

	x	y	z	Total
	-1.734	0.804	0.000	1.911
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.616	2.193	0.000
y	2.193	-26.155	0.000
z	0.000	0.000	-24.862

Traceless
	x	y	z
x	-3.108	2.193	0.000
y	2.193	0.584	0.000
z	0.000	0.000	2.524

Polar
3z²-r²	5.048
x²-y²	-2.461
xy	2.193
xz	0.000
yz	0.000

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

	x	y	z
x	5.998	-0.363	0.000
y	-0.363	5.925	0.000
z	0.000	0.000	5.288

<r²> (average value of r²) Å²

<r²>	103.771
(<r²>)^1/2	10.187

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B3LYPultrafine/cc-pVTZ

	hartrees
Energy at 0K	-218.463786
Energy at 298.15K
HF Energy	-218.463786
Nuclear repulsion energy	130.165655

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 B3LYPultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3105	3001	24.96
2	A	3090	2987	49.68
3	A	3073	2971	45.91
4	A	3052	2950	19.34
5	A	3029	2929	21.68
6	A	3025	2924	36.16
7	A	3018	2917	16.13
8	A	1515	1465	1.68
9	A	1510	1460	7.73
10	A	1498	1448	5.85
11	A	1477	1428	2.43
12	A	1428	1381	8.23
13	A	1410	1363	4.96
14	A	1385	1339	0.38
15	A	1304	1261	1.17
16	A	1275	1233	1.21
17	A	1177	1138	1.46
18	A	1123	1086	9.40
19	A	1075	1039	43.87
20	A	976	944	54.01
21	A	924	894	4.71
22	A	870	841	3.93
23	A	771	745	0.69
24	A	479	463	4.02
25	A	315	305	1.19
26	A	219	211	1.51
27	A	143	139	2.32

Unscaled Zero Point Vibrational Energy (zpe) 21133.3 cm^-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 20429.6 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 B3LYPultrafine/cc-pVTZ

A	B	C
0.48738	0.16813	0.14235

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

Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.795	0.512	0.301
C2	-0.594	0.650	-0.286
C3	-1.538	-0.481	0.118
F4	1.408	-0.653	-0.171
H5	1.434	1.351	0.017
H6	0.763	0.440	1.391
H7	-0.508	0.700	-1.374
H8	-0.995	1.614	0.040
H9	-2.520	-0.354	-0.338
H10	-1.143	-1.446	-0.195
H11	-1.675	-0.511	1.201

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5139	2.5420	1.3988	1.0917	1.0931	2.1302	2.1176	3.4853	2.7995	2.8208
C2	1.5139		1.5274	2.3914	2.1670	2.1677	1.0927	1.0943	2.1727	2.1687	2.1745
C3	2.5420	1.5274		2.9654	3.4925	2.7867	2.1642	2.1658	1.0902	1.0896	1.0920
F4	1.3988	2.3914	2.9654		2.0130	2.0127	2.6363	3.3104	3.9431	2.6715	3.3774
H5	1.0917	2.1670	3.4925	2.0130		1.7788	2.4761	2.4429	4.3206	3.8091	3.8120
H6	1.0931	2.1677	2.7867	2.0127	1.7788		3.0545	2.5085	3.7950	3.1163	2.6242
H7	2.1302	1.0927	2.1642	2.6363	2.4761	3.0545		1.7532	2.4970	2.5299	3.0761
H8	2.1176	1.0943	2.1658	3.3104	2.4429	2.5085	1.7532		2.5189	3.0733	2.5155
H9	3.4853	2.1727	1.0902	3.9431	4.3206	3.7950	2.4970	2.5189		1.7637	1.7631
H10	2.7995	2.1687	1.0896	2.6715	3.8091	3.1163	2.5299	3.0733	1.7637		1.7632
H11	2.8208	2.1745	1.0920	3.3774	3.8120	2.6242	3.0761	2.5155	1.7631	1.7632

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	113.400	C1	C2	H7	108.536
C1	C2	H8	107.471	C2	C1	F4	110.314
C2	C1	H5	111.514	C2	C1	H6	111.487
C2	C3	H9	111.099	C2	C3	H10	110.821
C2	C3	H11	111.134	C3	C2	H7	110.277
C3	C2	H8	110.306	F4	C1	H5	107.210
F4	C1	H6	107.111	H5	C1	H6	109.015
H7	C2	H8	106.583	H9	C3	H10	108.016
H9	C3	H11	107.786	H10	C3	H11	107.841

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.130
2	C	-0.165
3	C	-0.295
4	F	-0.261
5	H	0.068
6	H	0.051
7	H	0.094
8	H	0.084
9	H	0.099
10	H	0.108
11	H	0.088

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

	x	y	z	Total
	-0.998	1.442	0.457	1.812
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.278	1.697	0.669
y	1.697	-25.695	0.012
z	0.669	0.012	-25.041

Traceless
	x	y	z
x	-1.910	1.697	0.669
y	1.697	0.465	0.012
z	0.669	0.012	1.446

Polar
3z²-r²	2.891
x²-y²	-1.583
xy	1.697
xz	0.669
yz	0.012

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

	x	y	z
x	6.114	0.271	0.067
y	0.271	5.669	-0.039
z	0.067	-0.039	5.423

<r²> (average value of r²) Å²

<r²>	92.264
(<r²>)^1/2	9.605

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

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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