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 mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-218.349443
Energy at 298.15K	-218.357256
HF Energy	-218.349443
Nuclear repulsion energy	127.851679

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 mPW1PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3017	26.38
2	A'	3073	2945	41.69
3	A'	3062	2934	32.20
4	A'	3055	2928	11.85
5	A'	1496	1434	6.46
6	A'	1488	1426	2.72
7	A'	1473	1412	1.10
8	A'	1414	1355	10.91
9	A'	1398	1339	2.83
10	A'	1316	1262	0.81
11	A'	1142	1095	1.20
12	A'	1074	1029	53.23
13	A'	1049	1006	74.20
14	A'	906	868	8.01
15	A'	451	433	6.75
16	A'	268	257	3.38
17	A"	3141	3010	73.45
18	A"	3122	2992	2.22
19	A"	3104	2975	4.10
20	A"	1479	1417	7.25
21	A"	1307	1253	0.03
22	A"	1259	1207	0.56
23	A"	1180	1130	0.97
24	A"	888	851	1.10
25	A"	759	727	2.28
26	A"	227	218	0.00
27	A"	122	117	3.28

Unscaled Zero Point Vibrational Energy (zpe) 21200.9 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 20316.8 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.90837	0.12464	0.11684

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.120	-0.778	0.000
C2	0.000	0.727	0.000
C3	-1.457	1.176	0.000
F4	1.464	-1.160	0.000
H5	-0.342	-1.222	0.894
H6	-0.342	-1.222	-0.894
H7	0.520	1.123	-0.883
H8	0.520	1.123	0.883
H9	-1.529	2.270	0.000
H10	-1.991	0.809	-0.887
H11	-1.991	0.809	0.887

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5107	2.5112	1.3977	1.0994	1.0994	2.1341	2.1341	3.4654	2.7856	2.7856
C2	1.5107		1.5246	2.3888	2.1714	2.1714	1.0984	1.0984	2.1715	2.1809	2.1809
C3	2.5112	1.5246		3.7404	2.7914	2.7914	2.1662	2.1662	1.0962	1.0983	1.0983
F4	1.3977	2.3888	3.7404		2.0162	2.0162	2.6233	2.6233	4.5520	4.0742	4.0742
H5	1.0994	2.1714	2.7914	2.0162		1.7882	3.0654	2.4978	3.7945	3.1645	2.6156
H6	1.0994	2.1714	2.7914	2.0162	1.7882		2.4978	3.0654	3.7945	2.6156	3.1645
H7	2.1341	1.0984	2.1662	2.6233	3.0654	2.4978		1.7660	2.5086	2.5304	3.0880
H8	2.1341	1.0984	2.1662	2.6233	2.4978	3.0654	1.7660		2.5086	3.0880	2.5304
H9	3.4654	2.1715	1.0962	4.5520	3.7945	3.7945	2.5086	2.5086		1.7706	1.7706
H10	2.7856	2.1809	1.0983	4.0742	3.1645	2.6156	2.5304	3.0880	1.7706		1.7740
H11	2.7856	2.1809	1.0983	4.0742	2.6156	3.1645	3.0880	2.5304	1.7706	1.7740

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	111.651	C1	C2	H7	108.735
C1	C2	H8	108.735	C2	C1	F4	110.381
C2	C1	H5	111.626	C2	C1	H6	111.626
C2	C3	H9	110.845	C2	C3	H10	111.467
C2	C3	H11	111.467	C3	C2	H7	110.290
C3	C2	H8	110.290	F4	C1	H5	107.084
F4	C1	H6	107.084	H5	C1	H6	108.831
H7	C2	H8	107.008	H9	C3	H10	107.572
H9	C3	H11	107.572	H10	C3	H11	107.729

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.915
2	C	0.307
3	C	0.428
4	F	-0.467
5	H	-0.247
6	H	-0.247
7	H	-0.159
8	H	-0.159
9	H	-0.143
10	H	-0.113
11	H	-0.113

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

	x	y	z	Total
	-1.851	0.877	0.000	2.048
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.770	2.331	0.000
y	2.331	-26.039	0.000
z	0.000	0.000	-24.673

Traceless
	x	y	z
x	-3.414	2.331	0.000
y	2.331	0.682	0.000
z	0.000	0.000	2.732

Polar
3z²-r²	5.465
x²-y²	-2.731
xy	2.331
xz	0.000
yz	0.000

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

	x	y	z
x	6.432	-0.422	0.000
y	-0.422	6.250	0.000
z	0.000	0.000	5.536

<r²> (average value of r²) Å²

<r²>	103.622
(<r²>)^1/2	10.179

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-218.349659
Energy at 298.15K
HF Energy	-218.349659
Nuclear repulsion energy	130.036413

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 mPW1PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3155	3023	22.04
2	A	3140	3009	46.74
3	A	3127	2997	34.66
4	A	3105	2975	14.00
5	A	3066	2938	34.59
6	A	3060	2932	27.96
7	A	3058	2931	15.91
8	A	1492	1430	2.62
9	A	1484	1422	9.61
10	A	1473	1411	6.33
11	A	1455	1394	3.11
12	A	1407	1349	8.98
13	A	1401	1343	4.02
14	A	1363	1306	0.40
15	A	1296	1242	1.63
16	A	1264	1211	1.32
17	A	1168	1119	1.24
18	A	1123	1077	4.31
19	A	1099	1053	56.06
20	A	980	940	56.48
21	A	914	876	3.04
22	A	889	852	4.91
23	A	761	730	0.81
24	A	476	456	4.16
25	A	314	301	1.26
26	A	210	201	1.54
27	A	137	132	2.27

Unscaled Zero Point Vibrational Energy (zpe) 21208.3 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 20323.9 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.48876	0.16757	0.14224

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.791	0.512	0.301
C2	-0.594	0.644	-0.288
C3	-1.539	-0.479	0.118
F4	1.413	-0.650	-0.171
H5	1.434	1.356	0.018
H6	0.761	0.433	1.398
H7	-0.506	0.695	-1.382
H8	-0.993	1.616	0.041
H9	-2.529	-0.341	-0.334
H10	-1.153	-1.453	-0.203
H11	-1.670	-0.511	1.208

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5106	2.5387	1.4001	1.0981	1.0995	2.1328	2.1139	3.4859	2.8096	2.8154
C2	1.5106		1.5230	2.3908	2.1709	2.1726	1.0989	1.1007	2.1718	2.1719	2.1751
C3	2.5387	1.5230		2.9712	3.4953	2.7856	2.1670	2.1662	1.0967	1.0962	1.0985
F4	1.4001	2.3908	2.9712		2.0148	2.0145	2.6380	3.3118	3.9572	2.6886	3.3805
H5	1.0981	2.1709	3.4953	2.0148		1.7909	2.4822	2.4412	4.3253	3.8250	3.8130
H6	1.0995	2.1726	2.7856	2.0145	1.7909		3.0659	2.5132	3.7974	3.1278	2.6150
H7	2.1328	1.0989	2.1670	2.6380	2.4822	3.0659		1.7632	2.5026	2.5340	3.0854
H8	2.1139	1.1007	2.1662	3.3118	2.4412	2.5132	1.7632		2.5157	3.0826	2.5190
H9	3.4859	2.1718	1.0967	3.9572	4.3253	3.7974	2.5026	2.5157		1.7738	1.7734
H10	2.8096	2.1719	1.0962	2.6886	3.8250	3.1278	2.5340	3.0826	1.7738		1.7744
H11	2.8154	2.1751	1.0985	3.3805	3.8130	2.6150	3.0854	2.5190	1.7734	1.7744

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	113.616	C1	C2	H7	108.611
C1	C2	H8	107.052	C2	C1	F4	110.387
C2	C1	H5	111.672	C2	C1	H6	111.726
C2	C3	H9	110.950	C2	C3	H10	110.987
C2	C3	H11	111.105	C3	C2	H7	110.438
C3	C2	H8	110.264	F4	C1	H5	106.885
F4	C1	H6	106.782	H5	C1	H6	109.157
H7	C2	H8	106.564	H9	C3	H10	107.981
H9	C3	H11	107.776	H10	C3	H11	107.898

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.903
2	C	0.347
3	C	0.401
4	F	-0.473
5	H	-0.215
6	H	-0.231
7	H	-0.221
8	H	-0.153
9	H	-0.132
10	H	-0.094
11	H	-0.131

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

	x	y	z	Total
	-1.097	1.508	0.479	1.926
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.269	1.820	0.731
y	1.820	-25.621	-0.036
z	0.731	-0.036	-24.889

Traceless
	x	y	z
x	-2.014	1.820	0.731
y	1.820	0.457	-0.036
z	0.731	-0.036	1.556

Polar
3z²-r²	3.113
x²-y²	-1.648
xy	1.820
xz	0.731
yz	-0.036

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

	x	y	z
x	6.485	0.233	0.055
y	0.233	6.022	-0.030
z	0.055	-0.030	5.704

<r²> (average value of r²) Å²

<r²>	92.353
(<r²>)^1/2	9.610

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

using model chemistry: mPW1PW91/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: mPW1PW91/aug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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