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 wB97X-D/6-311G*

	hartrees
Energy at 0K	-218.361614
Energy at 298.15K	-218.369480
HF Energy	-218.361614
Nuclear repulsion energy

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 wB97X-D/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	3136	35.34
2	A'	3072	3072	39.32
3	A'	3055	3055	51.58
4	A'	3051	3051	13.31
5	A'	1547	1547	3.98
6	A'	1532	1532	7.30
7	A'	1518	1518	0.46
8	A'	1467	1467	17.58
9	A'	1436	1436	4.22
10	A'	1353	1353	0.41
11	A'	1154	1154	1.88
12	A'	1082	1082	96.06
13	A'	1053	1053	21.46
14	A'	913	913	9.90
15	A'	458	458	6.84
16	A'	277	277	3.71
17	A"	3132	3132	102.87
18	A"	3110	3110	1.26
19	A"	3094	3094	11.97
20	A"	1521	1521	10.18
21	A"	1342	1342	0.03
22	A"	1295	1295	0.81
23	A"	1212	1212	1.45
24	A"	911	911	2.05
25	A"	780	780	1.96
26	A"	226	226	0.00
27	A"	135	135	3.38

Unscaled Zero Point Vibrational Energy (zpe) 21430.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21430.4 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 wB97X-D/6-311G*

A	B	C
0.91125	0.12513	0.11726

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

Geometric Data calculated at wB97X-D/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.126	-0.781	0.000
C2	0.000	0.727	0.000
C3	-1.461	1.169	0.000
F4	1.464	-1.151	0.000
H5	-0.338	-1.217	0.890
H6	-0.338	-1.217	-0.890
H7	0.518	1.122	-0.879
H8	0.518	1.122	0.879
H9	-1.543	2.258	0.000
H10	-1.990	0.799	-0.883
H11	-1.990	0.799	0.883

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5128	2.5139	1.3880	1.0952	1.0952	2.1323	2.1323	3.4665	2.7845	2.7845
C2	1.5128		1.5263	2.3811	2.1653	2.1653	1.0943	1.0943	2.1734	2.1786	2.1786
C3	2.5139	1.5263		3.7331	2.7838	2.7838	2.1660	2.1660	1.0919	1.0942	1.0942
F4	1.3880	2.3811	3.7331		2.0110	2.0110	2.6142	2.6142	4.5453	4.0635	4.0635
H5	1.0952	2.1653	2.7838	2.0110		1.7810	3.0559	2.4914	3.7845	3.1529	2.6068
H6	1.0952	2.1653	2.7838	2.0110	1.7810		2.4914	3.0559	3.7845	2.6068	3.1529
H7	2.1323	1.0943	2.1660	2.6142	3.0559	2.4914		1.7584	2.5120	2.5291	3.0825
H8	2.1323	1.0943	2.1660	2.6142	2.4914	3.0559	1.7584		2.5120	3.0825	2.5291
H9	3.4665	2.1734	1.0919	4.5453	3.7845	3.7845	2.5120	2.5120		1.7632	1.7632
H10	2.7845	2.1786	1.0942	4.0635	3.1529	2.6068	2.5291	3.0825	1.7632		1.7664
H11	2.7845	2.1786	1.0942	4.0635	2.6068	3.1529	3.0825	2.5291	1.7632	1.7664

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	111.617	C1	C2	H7	108.680
C1	C2	H8	108.680	C2	C1	F4	110.263
C2	C1	H5	111.241	C2	C1	H6	111.241
C2	C3	H9	111.137	C2	C3	H10	111.410
C2	C3	H11	111.410	C3	C2	H7	110.403
C3	C2	H8	110.403	F4	C1	H5	107.579
F4	C1	H6	107.579	H5	C1	H6	108.794
H7	C2	H8	106.919	H9	C3	H10	107.523
H9	C3	H11	107.523	H10	C3	H11	107.639

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.074
2	C	-0.480
3	C	-0.662
4	F	-0.280
5	H	0.192
6	H	0.192
7	H	0.223
8	H	0.223
9	H	0.231
10	H	0.217
11	H	0.217

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

	x	y	z	Total
	-1.778	0.776	0.000	1.939
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.471	2.257	0.000
y	2.257	-25.946	0.000
z	0.000	0.000	-24.542

Traceless
	x	y	z
x	-3.227	2.257	0.000
y	2.257	0.561	0.000
z	0.000	0.000	2.666

Polar
3z²-r²	5.332
x²-y²	-2.525
xy	2.257
xz	0.000
yz	0.000

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

	x	y	z
x	5.400	-0.234	0.000
y	-0.234	5.347	0.000
z	0.000	0.000	4.908

<r²> (average value of r²) Å²

<r²>	103.189
(<r²>)^1/2	10.158

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at wB97X-D/6-311G*

	hartrees
Energy at 0K	-218.362183
Energy at 298.15K
HF Energy	-218.362183
Nuclear repulsion energy	130.480979

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 wB97X-D/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3141	3141	31.56
2	A	3124	3124	66.84
3	A	3113	3113	45.66
4	A	3092	3092	18.55
5	A	3059	3059	33.13
6	A	3052	3052	34.32
7	A	3050	3050	26.78
8	A	1538	1538	3.93
9	A	1530	1530	9.92
10	A	1523	1523	8.24
11	A	1493	1493	4.29
12	A	1448	1448	10.64
13	A	1437	1437	8.25
14	A	1397	1397	0.78
15	A	1323	1323	1.65
16	A	1290	1290	1.34
17	A	1193	1193	1.51
18	A	1141	1141	11.06
19	A	1102	1102	48.72
20	A	999	999	52.17
21	A	937	937	4.84
22	A	888	888	4.23
23	A	780	780	0.76
24	A	490	490	4.31
25	A	327	327	1.09
26	A	240	240	1.85
27	A	145	145	2.66

Unscaled Zero Point Vibrational Energy (zpe) 21424.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21424.1 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 wB97X-D/6-311G*

A	B	C
0.48518	0.17054	0.14371

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

Geometric Data calculated at wB97X-D/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.798	0.511	0.297
C2	-0.593	0.657	-0.281
C3	-1.526	-0.482	0.117
F4	1.391	-0.657	-0.171
H5	1.443	1.345	0.004
H6	0.770	0.445	1.390
H7	-0.514	0.717	-1.371
H8	-0.998	1.617	0.059
H9	-2.516	-0.356	-0.329
H10	-1.127	-1.442	-0.214
H11	-1.652	-0.530	1.204

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5130	2.5338	1.3912	1.0938	1.0953	2.1317	2.1227	3.4816	2.7895	2.8122
C2	1.5130		1.5252	2.3822	2.1682	2.1664	1.0949	1.0964	2.1734	2.1668	2.1755
C3	2.5338	1.5252		2.9371	3.4882	2.7841	2.1634	2.1654	1.0924	1.0917	1.0944
F4	1.3912	2.3822	2.9371		2.0095	2.0090	2.6376	3.3067	3.9216	2.6381	3.3420
H5	1.0938	2.1682	3.4882	2.0095		1.7837	2.4727	2.4574	4.3214	3.7972	3.8122
H6	1.0953	2.1664	2.7841	2.0090	1.7837		3.0568	2.5044	3.7933	3.1197	2.6177
H7	2.1317	1.0949	2.1634	2.6376	2.4727	3.0568		1.7578	2.4994	2.5255	3.0791
H8	2.1227	1.0964	2.1654	3.3067	2.4574	2.5044	1.7578		2.5191	3.0743	2.5194
H9	3.4816	2.1734	1.0924	3.9216	4.3214	3.7933	2.4994	2.5191		1.7668	1.7672
H10	2.7895	2.1668	1.0917	2.6381	3.7972	3.1197	2.5255	3.0743	1.7668		1.7662
H11	2.8122	2.1755	1.0944	3.3420	3.8122	2.6177	3.0791	2.5194	1.7672	1.7662

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	113.017	C1	C2	H7	108.583
C1	C2	H8	107.802	C2	C1	F4	110.151
C2	C1	H5	111.539	C2	C1	H6	111.309
C2	C3	H9	111.180	C2	C3	H10	110.695
C2	C3	H11	111.225	C3	C2	H7	110.230
C3	C2	H8	110.306	F4	C1	H5	107.328
F4	C1	H6	107.199	H5	C1	H6	109.140
H7	C2	H8	106.668	H9	C3	H10	107.988
H9	C3	H11	107.821	H10	C3	H11	107.786

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.093
2	C	-0.474
3	C	-0.651
4	F	-0.282
5	H	0.204
6	H	0.193
7	H	0.223
8	H	0.211
9	H	0.223
10	H	0.236
11	H	0.212

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

	x	y	z	Total
	-0.962	1.506	0.483	1.851
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.031	1.774	0.658
y	1.774	-25.447	0.041
z	0.658	0.041	-24.743

Traceless
	x	y	z
x	-1.936	1.774	0.658
y	1.774	0.440	0.041
z	0.658	0.041	1.496

Polar
3z²-r²	2.992
x²-y²	-1.583
xy	1.774
xz	0.658
yz	0.041

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

	x	y	z
x	5.478	0.238	0.052
y	0.238	5.156	-0.039
z	0.052	-0.039	5.013

<r²> (average value of r²) Å²

<r²>	91.490
(<r²>)^1/2	9.565

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

using model chemistry: wB97X-D/6-311G*

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: wB97X-D/6-311G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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