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-pVDZ

	hartrees
Energy at 0K	-218.402828
Energy at 298.15K	-218.410611
HF Energy	-218.402828
Nuclear repulsion energy	127.207852

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3110	3018	29.08
2	A'	3046	2956	51.83
3	A'	3038	2948	20.24
4	A'	3030	2940	13.62
5	A'	1492	1448	5.70
6	A'	1483	1439	1.47
7	A'	1468	1425	1.30
8	A'	1402	1361	11.40
9	A'	1393	1352	0.39
10	A'	1313	1274	0.87
11	A'	1129	1096	1.07
12	A'	1046	1015	28.52
13	A'	1012	982	100.06
14	A'	896	869	8.06
15	A'	445	432	6.95
16	A'	269	261	3.62
17	A"	3107	3015	82.41
18	A"	3089	2998	0.02
19	A"	3072	2982	2.03
20	A"	1475	1431	6.58
21	A"	1301	1263	0.04
22	A"	1251	1214	0.38
23	A"	1174	1139	1.12
24	A"	886	860	1.02
25	A"	757	734	1.80
26	A"	226	219	0.00
27	A"	119	116	3.45

Unscaled Zero Point Vibrational Energy (zpe) 21014.6 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 20392.6 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 B3LYP/aug-cc-pVDZ

A	B	C
0.90203	0.12318	0.11549

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

Geometric Data calculated at B3LYP/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.116	-0.783	0.000
C2	0.000	0.729	0.000
C3	-1.463	1.187	0.000
F4	1.473	-1.168	0.000
H5	-0.342	-1.229	0.896
H6	-0.342	-1.229	-0.896
H7	0.521	1.123	-0.885
H8	0.521	1.123	0.885
H9	-1.528	2.283	0.000
H10	-1.999	0.822	-0.889
H11	-1.999	0.822	0.889

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5173	2.5251	1.4106	1.1004	1.1004	2.1407	2.1407	3.4794	2.7999	2.7999
C2	1.5173		1.5333	2.4021	2.1805	2.1805	1.0999	1.0999	2.1792	2.1897	2.1897
C3	2.5251	1.5333		3.7641	2.8103	2.8103	2.1741	2.1741	1.0980	1.1000	1.1000
F4	1.4106	2.4021	3.7641		2.0246	2.0246	2.6341	2.6341	4.5735	4.0993	4.0993
H5	1.1004	2.1805	2.8103	2.0246		1.7930	3.0738	2.5051	3.8137	3.1843	2.6368
H6	1.1004	2.1805	2.8103	2.0246	1.7930		2.5051	3.0738	3.8137	2.6368	3.1843
H7	2.1407	1.0999	2.1741	2.6341	3.0738	2.5051		1.7695	2.5158	2.5384	3.0966
H8	2.1407	1.0999	2.1741	2.6341	2.5051	3.0738	1.7695		2.5158	3.0966	2.5384
H9	3.4794	2.1792	1.0980	4.5735	3.8137	3.8137	2.5158	2.5158		1.7738	1.7738
H10	2.7999	2.1897	1.1000	4.0993	3.1843	2.6368	2.5384	3.0966	1.7738		1.7774
H11	2.7999	2.1897	1.1000	4.0993	2.6368	3.1843	3.0966	2.5384	1.7738	1.7774

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	111.737	C1	C2	H7	108.709
C1	C2	H8	108.709	C2	C1	F4	110.206
C2	C1	H5	111.821	C2	C1	H6	111.821
C2	C3	H9	110.741	C2	C3	H10	111.455
C2	C3	H11	111.455	C3	C2	H7	110.224
C3	C2	H8	110.224	F4	C1	H5	106.819
F4	C1	H6	106.819	H5	C1	H6	109.110
H7	C2	H8	107.107	H9	C3	H10	107.609
H9	C3	H11	107.609	H10	C3	H11	107.790

Electronic energy levels

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

Number	Element	Mulliken
1	C	1.154
2	C	0.750
3	C	0.828
4	F	-0.454
5	H	-0.401
6	H	-0.401
7	H	-0.332
8	H	-0.332
9	H	-0.293
10	H	-0.260
11	H	-0.260

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

	x	y	z	Total
	-1.905	0.901	0.000	2.107
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.247	2.425	0.000
y	2.425	-26.426	0.000
z	0.000	0.000	-25.007

Traceless
	x	y	z
x	-3.531	2.425	0.000
y	2.425	0.701	0.000
z	0.000	0.000	2.830

Polar
3z²-r²	5.660
x²-y²	-2.821
xy	2.425
xz	0.000
yz	0.000

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

	x	y	z
x	6.584	-0.447	0.000
y	-0.447	6.389	0.000
z	0.000	0.000	5.650

<r²> (average value of r²) Å²

<r²>	104.824
(<r²>)^1/2	10.238

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B3LYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-218.403141
Energy at 298.15K
HF Energy	-218.403141
Nuclear repulsion energy	129.381682

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3118	3026	24.25
2	A	3103	3011	58.55
3	A	3097	3005	27.46
4	A	3070	2979	16.31
5	A	3042	2952	32.70
6	A	3033	2944	26.03
7	A	3028	2939	18.13
8	A	1486	1442	2.24
9	A	1480	1436	8.62
10	A	1468	1424	5.62
11	A	1452	1409	2.39
12	A	1400	1358	7.08
13	A	1390	1349	4.86
14	A	1361	1320	0.75
15	A	1288	1250	1.25
16	A	1254	1217	1.09
17	A	1161	1126	1.32
18	A	1111	1078	4.42
19	A	1072	1040	43.22
20	A	959	930	66.49
21	A	910	883	5.22
22	A	870	845	5.45
23	A	758	735	1.02
24	A	473	459	4.42
25	A	313	304	1.34
26	A	207	201	1.56
27	A	135	131	2.36

Unscaled Zero Point Vibrational Energy (zpe) 21018.6 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 20396.5 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-pVDZ

A	B	C
0.48418	0.16559	0.14061

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

Geometric Data calculated at B3LYP/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.793	0.518	0.304
C2	-0.597	0.645	-0.291
C3	-1.549	-0.482	0.119
F4	1.423	-0.654	-0.171
H5	1.438	1.361	0.018
H6	0.764	0.435	1.401
H7	-0.507	0.691	-1.387
H8	-0.999	1.619	0.034
H9	-2.540	-0.341	-0.334
H10	-1.164	-1.459	-0.201
H11	-1.680	-0.511	1.211

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5171	2.5527	1.4130	1.0993	1.1005	2.1395	2.1200	3.4997	2.8267	2.8274
C2	1.5171		1.5312	2.4048	2.1791	2.1816	1.1004	1.1025	2.1789	2.1806	2.1831
C3	2.5527	1.5312		2.9912	3.5109	2.7986	2.1749	2.1734	1.0985	1.0977	1.1002
F4	1.4130	2.4048	2.9912		2.0232	2.0230	2.6479	3.3277	3.9784	2.7096	3.4001
H5	1.0993	2.1791	3.5109	2.0232		1.7955	2.4908	2.4505	4.3405	3.8426	3.8271
H6	1.1005	2.1816	2.7986	2.0230	1.7955		3.0745	2.5254	3.8111	3.1417	2.6272
H7	2.1395	1.1004	2.1749	2.6479	2.4908	3.0745		1.7667	2.5111	2.5412	3.0937
H8	2.1200	1.1025	2.1734	3.3277	2.4505	2.5254	1.7667		2.5202	3.0910	2.5272
H9	3.4997	2.1789	1.0985	3.9784	4.3405	3.8111	2.5111	2.5202		1.7771	1.7765
H10	2.8267	2.1806	1.0977	2.7096	3.8426	3.1417	2.5412	3.0910	1.7771		1.7777
H11	2.8274	2.1831	1.1002	3.4001	3.8271	2.6272	3.0937	2.5272	1.7765	1.7777

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	113.737	C1	C2	H7	108.608
C1	C2	H8	106.989	C2	C1	F4	110.265
C2	C1	H5	111.804	C2	C1	H6	111.928
C2	C3	H9	110.833	C2	C3	H10	111.011
C2	C3	H11	111.065	C3	C2	H7	110.402
C3	C2	H8	110.160	F4	C1	H5	106.619
F4	C1	H6	106.531	H5	C1	H6	109.424
H7	C2	H8	106.649	H9	C3	H10	108.035
H9	C3	H11	107.799	H10	C3	H11	107.962

Electronic energy levels

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

Number	Element	Mulliken
1	C	1.155
2	C	0.800
3	C	0.801
4	F	-0.462
5	H	-0.367
6	H	-0.391
7	H	-0.403
8	H	-0.330
9	H	-0.281
10	H	-0.241
11	H	-0.282

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

	x	y	z	Total
	-1.131	1.552	0.491	1.982
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.709	1.880	0.756
y	1.880	-25.986	-0.029
z	0.756	-0.029	-25.229

Traceless
	x	y	z
x	-2.102	1.880	0.756
y	1.880	0.483	-0.029
z	0.756	-0.029	1.619

Polar
3z²-r²	3.238
x²-y²	-1.723
xy	1.880
xz	0.756
yz	-0.029

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

	x	y	z
x	6.630	0.228	0.052
y	0.228	6.156	-0.027
z	0.052	-0.027	5.823

<r²> (average value of r²) Å²

<r²>	93.405
(<r²>)^1/2	9.665

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

using model chemistry: B3LYP/aug-cc-pVDZ

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-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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