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/cc-pVTZ

	hartrees
Energy at 0K	-218.463414
Energy at 298.15K	-218.471237
HF Energy	-218.463414
Nuclear repulsion energy	127.920156

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3097	2994	29.57
2	A'	3035	2934	53.55
3	A'	3027	2925	16.10
4	A'	3019	2918	18.17
5	A'	1523	1472	4.10
6	A'	1509	1459	2.99
7	A'	1496	1446	0.75
8	A'	1429	1381	12.63
9	A'	1416	1369	0.34
10	A'	1338	1294	0.72
11	A'	1138	1100	1.27
12	A'	1052	1017	86.92
13	A'	1026	991	29.61
14	A'	901	871	8.26
15	A'	449	434	6.26
16	A'	268	259	3.25
17	A"	3091	2988	82.55
18	A"	3070	2967	4.90
19	A"	3050	2948	5.11
20	A"	1504	1453	6.82
21	A"	1320	1275	0.04
22	A"	1271	1229	0.44
23	A"	1193	1154	1.44
24	A"	899	869	1.38
25	A"	768	743	1.98
26	A"	229	222	0.00
27	A"	125	121	3.02

Unscaled Zero Point Vibrational Energy (zpe) 21120.8 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 20415.3 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 B3LYP/cc-pVTZ

A	B	C
0.91321	0.12432	0.11655

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.121	-0.782	0.000
C2	0.000	0.727	0.000
C3	-1.460	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	-1.529	2.268	0.000
H10	-1.991	0.816	-0.881
H11	-1.991	0.816	0.881

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5140	2.5208	1.3959	1.0930	1.0930	2.1314	2.1314	3.4686	2.7920	2.7920
C2	1.5140		1.5286	2.3894	2.1665	2.1665	1.0921	1.0921	2.1713	2.1791	2.1791
C3	2.5208	1.5286		3.7466	2.7928	2.7928	2.1650	2.1650	1.0897	1.0918	1.0918
F4	1.3959	2.3894	3.7466		2.0144	2.0144	2.6197	2.6197	4.5524	4.0780	4.0780
H5	1.0930	2.1665	2.7928	2.0144		1.7760	3.0539	2.4921	3.7900	3.1615	2.6200
H6	1.0930	2.1665	2.7928	2.0144	1.7760		2.4921	3.0539	3.7900	2.6200	3.1615
H7	2.1314	1.0921	2.1650	2.6197	3.0539	2.4921		1.7546	2.5068	2.5278	3.0794
H8	2.1314	1.0921	2.1650	2.6197	2.4921	3.0539	1.7546		2.5068	3.0794	2.5278
H9	3.4686	2.1713	1.0897	4.5524	3.7900	3.7900	2.5068	2.5068		1.7602	1.7602
H10	2.7920	2.1791	1.0918	4.0780	3.1615	2.6200	2.5278	3.0794	1.7602		1.7628
H11	2.7920	2.1791	1.0918	4.0780	2.6200	3.1615	3.0794	2.5278	1.7602	1.7628

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	111.890	C1	C2	H7	108.658
C1	C2	H8	108.658	C2	C1	F4	110.335
C2	C1	H5	111.390	C2	C1	H6	111.390
C2	C3	H9	110.936	C2	C3	H10	111.438
C2	C3	H11	111.438	C3	C2	H7	110.294
C3	C2	H8	110.294	F4	C1	H5	107.444
F4	C1	H6	107.444	H5	C1	H6	108.672
H7	C2	H8	106.895	H9	C3	H10	107.583
H9	C3	H11	107.583	H10	C3	H11	107.673

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/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	0.803	0.000	1.911
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.617	2.193	0.000
y	2.193	-26.154	0.000
z	0.000	0.000	-24.862

Traceless
	x	y	z
x	-3.109	2.193	0.000
y	2.193	0.585	0.000
z	0.000	0.000	2.524

Polar
3z²-r²	5.047
x²-y²	-2.463
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>	103.770
(<r²>)^1/2	10.187

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-218.463776
Energy at 298.15K
HF Energy	-218.463776
Nuclear repulsion energy	130.160870

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3105	3002	25.04
2	A	3090	2987	50.07
3	A	3074	2971	45.68
4	A	3053	2951	19.28
5	A	3030	2929	21.41
6	A	3025	2924	36.25
7	A	3019	2918	16.11
8	A	1515	1464	1.64
9	A	1510	1459	7.79
10	A	1498	1448	5.88
11	A	1478	1428	2.39
12	A	1428	1380	8.35
13	A	1410	1363	4.90
14	A	1385	1339	0.36
15	A	1304	1261	1.17
16	A	1275	1233	1.20
17	A	1177	1138	1.47
18	A	1123	1086	9.22
19	A	1075	1039	44.16
20	A	976	943	53.92
21	A	924	893	4.72
22	A	870	841	3.93
23	A	770	744	0.67
24	A	478	462	4.06
25	A	314	303	1.21
26	A	214	207	1.49
27	A	141	136	2.29

Unscaled Zero Point Vibrational Energy (zpe) 21130.5 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 20424.7 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/cc-pVTZ

A	B	C
0.48750	0.16807	0.14232

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

Geometric Data calculated at B3LYP/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	0.649	-0.286
C3	-1.539	-0.481	0.118
F4	1.408	-0.653	-0.171
H5	1.433	1.351	0.018
H6	0.763	0.440	1.391
H7	-0.508	0.700	-1.374
H8	-0.995	1.614	0.040
H9	-2.521	-0.354	-0.338
H10	-1.143	-1.447	-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	2.5422	1.3988	1.0917	1.0930	2.1301	2.1173	3.4854	2.7996	2.8208
C2	1.5139		1.5274	2.3917	2.1669	2.1676	1.0926	1.0943	2.1728	2.1687	2.1744
C3	2.5422	1.5274		2.9661	3.4925	2.7867	2.1642	2.1658	1.0902	1.0896	1.0920
F4	1.3988	2.3917	2.9661		2.0129	2.0127	2.6364	3.3104	3.9439	2.6724	3.3780
H5	1.0917	2.1669	3.4925	2.0129		1.7788	2.4760	2.4423	4.3206	3.8093	3.8119
H6	1.0930	2.1676	2.7867	2.0127	1.7788		3.0543	2.5081	3.7950	3.1163	2.6240
H7	2.1301	1.0926	2.1642	2.6364	2.4760	3.0543		1.7533	2.4971	2.5299	3.0761
H8	2.1173	1.0943	2.1658	3.3104	2.4423	2.5081	1.7533		2.5191	3.0733	2.5154
H9	3.4854	2.1728	1.0902	3.9439	4.3206	3.7950	2.4971	2.5191		1.7637	1.7631
H10	2.7996	2.1687	1.0896	2.6724	3.8093	3.1163	2.5299	3.0733	1.7637		1.7631
H11	2.8208	2.1744	1.0920	3.3780	3.8119	2.6240	3.0761	2.5154	1.7631	1.7631

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	113.412	C1	C2	H7	108.532
C1	C2	H8	107.453	C2	C1	F4	110.332
C2	C1	H5	111.505	C2	C1	H6	111.478
C2	C3	H9	111.108	C2	C3	H10	110.817
C2	C3	H11	111.126	C3	C2	H7	110.280
C3	C2	H8	110.308	F4	C1	H5	107.209
F4	C1	H6	107.113	H5	C1	H6	109.013
H7	C2	H8	106.587	H9	C3	H10	108.017
H9	C3	H11	107.790	H10	C3	H11	107.839

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/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
	-0.999	1.441	0.457	1.812
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.280	1.697	0.669
y	1.697	-25.695	0.012
z	0.669	0.012	-25.042

Traceless
	x	y	z
x	-1.912	1.697	0.669
y	1.697	0.466	0.012
z	0.669	0.012	1.446

Polar
3z²-r²	2.892
x²-y²	-1.585
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>	92.278
(<r²>)^1/2	9.606

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

using model chemistry: B3LYP/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/cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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