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/cc-pVTZ

	hartrees
Energy at 0K	-218.404183
Energy at 298.15K	-218.412021
HF Energy	-218.404183
Nuclear repulsion energy	128.503078

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	3005	25.34
2	A'	3062	2937	42.03
3	A'	3051	2927	19.39
4	A'	3041	2917	22.90
5	A'	1522	1460	4.85
6	A'	1508	1447	4.06
7	A'	1494	1433	0.60
8	A'	1433	1374	13.92
9	A'	1416	1358	1.24
10	A'	1336	1282	0.59
11	A'	1148	1101	2.03
12	A'	1087	1043	106.01
13	A'	1054	1011	10.84
14	A'	909	872	8.57
15	A'	454	436	6.21
16	A'	266	255	2.95
17	A"	3124	2997	66.98
18	A"	3102	2975	6.85
19	A"	3079	2953	9.56
20	A"	1502	1440	7.55
21	A"	1322	1268	0.03
22	A"	1276	1223	0.68
23	A"	1196	1147	1.23
24	A"	897	860	1.47
25	A"	765	734	2.51
26	A"	228	219	0.00
27	A"	127	122	2.88

Unscaled Zero Point Vibrational Energy (zpe) 21265.5 cm^-1
Scaled (by 0.9592) Zero Point Vibrational Energy (zpe) 20397.9 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/cc-pVTZ

A	B	C
0.91762	0.12575	0.11786

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

Geometric Data calculated at mPW1PW91/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.126	-0.777	0.000
C2	0.000	0.726	0.000
C3	-1.455	1.168	0.000
F4	1.458	-1.152	0.000
H5	-0.341	-1.213	0.887
H6	-0.341	-1.213	-0.887
H7	0.517	1.120	-0.877
H8	0.517	1.120	0.877
H9	-1.534	2.254	0.000
H10	-1.983	0.799	-0.881
H11	-1.983	0.799	0.881

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5081	2.5064	1.3837	1.0932	1.0932	2.1264	2.1264	3.4558	2.7767	2.7767
C2	1.5081		1.5207	2.3772	2.1591	2.1591	1.0918	1.0918	2.1652	2.1714	2.1714
C3	2.5064	1.5207		3.7237	2.7741	2.7741	2.1588	2.1588	1.0891	1.0912	1.0912
F4	1.3837	2.3772	3.7237		2.0070	2.0070	2.6108	2.6108	4.5332	4.0528	4.0528
H5	1.0932	2.1591	2.7741	2.0070		1.7739	3.0483	2.4862	3.7722	3.1417	2.5972
H6	1.0932	2.1591	2.7741	2.0070	1.7739		2.4862	3.0483	3.7722	2.5972	3.1417
H7	2.1264	1.0918	2.1588	2.6108	3.0483	2.4862		1.7537	2.5020	2.5210	3.0733
H8	2.1264	1.0918	2.1588	2.6108	2.4862	3.0483	1.7537		2.5020	3.0733	2.5210
H9	3.4558	2.1652	1.0891	4.5332	3.7722	3.7722	2.5020	2.5020		1.7592	1.7592
H10	2.7767	2.1714	1.0912	4.0528	3.1417	2.5972	2.5210	3.0733	1.7592		1.7615
H11	2.7767	2.1714	1.0912	4.0528	2.5972	3.1417	3.0733	2.5210	1.7592	1.7615

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	111.694	C1	C2	H7	108.695
C1	C2	H8	108.695	C2	C1	F4	110.506
C2	C1	H5	111.203	C2	C1	H6	111.203
C2	C3	H9	111.040	C2	C3	H10	111.414
C2	C3	H11	111.414	C3	C2	H7	110.373
C3	C2	H8	110.373	F4	C1	H5	107.668
F4	C1	H6	107.668	H5	C1	H6	108.450
H7	C2	H8	106.867	H9	C3	H10	107.576
H9	C3	H11	107.576	H10	C3	H11	107.630

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.155
2	C	-0.163
3	C	-0.275
4	F	-0.240
5	H	0.043
6	H	0.043
7	H	0.087
8	H	0.087
9	H	0.094
10	H	0.084
11	H	0.084

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

	x	y	z	Total
	-1.692	0.788	0.000	1.867
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.208	2.126	0.000
y	2.126	-25.804	0.000
z	0.000	0.000	-24.537

Traceless
	x	y	z
x	-3.038	2.126	0.000
y	2.126	0.569	0.000
z	0.000	0.000	2.469

Polar
3z²-r²	4.939
x²-y²	-2.404
xy	2.126
xz	0.000
yz	0.000

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

	x	y	z
x	5.918	-0.351	0.000
y	-0.351	5.840	0.000
z	0.000	0.000	5.217

<r²> (average value of r²) Å²

<r²>	102.650
(<r²>)^1/2	10.132

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at mPW1PW91/cc-pVTZ

	hartrees
Energy at 0K	-218.404487
Energy at 298.15K
HF Energy	-218.404487
Nuclear repulsion energy	130.752940

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3139	3011	21.58
2	A	3125	2997	42.01
3	A	3101	2974	42.88
4	A	3086	2960	16.68
5	A	3054	2929	22.15
6	A	3051	2926	21.58
7	A	3045	2920	29.02
8	A	1515	1453	2.09
9	A	1508	1447	8.80
10	A	1497	1436	6.63
11	A	1475	1414	3.03
12	A	1429	1371	9.57
13	A	1413	1355	4.70
14	A	1384	1327	0.10
15	A	1308	1254	1.63
16	A	1281	1229	1.49
17	A	1181	1133	1.33
18	A	1134	1087	15.68
19	A	1103	1058	50.09
20	A	993	952	44.99
21	A	925	887	3.14
22	A	887	851	3.90
23	A	770	739	0.68
24	A	480	460	3.80
25	A	314	301	1.14
26	A	216	208	1.44
27	A	143	138	2.19

Unscaled Zero Point Vibrational Energy (zpe) 21277.1 cm^-1
Scaled (by 0.9592) Zero Point Vibrational Energy (zpe) 20409.0 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/cc-pVTZ

A	B	C
0.49164	0.16993	0.14393

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

Geometric Data calculated at mPW1PW91/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.792	0.506	0.299
C2	-0.591	0.648	-0.285
C3	-1.529	-0.478	0.117
F4	1.399	-0.649	-0.171
H5	1.430	1.347	0.021
H6	0.757	0.434	1.390
H7	-0.505	0.701	-1.372
H8	-0.990	1.612	0.044
H9	-2.512	-0.354	-0.338
H10	-1.133	-1.443	-0.197
H11	-1.665	-0.510	1.200

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5078	2.5277	1.3871	1.0919	1.0933	2.1248	2.1122	3.4724	2.7834	2.8067
C2	1.5078		1.5200	2.3780	2.1601	2.1600	1.0923	1.0936	2.1668	2.1616	2.1673
C3	2.5277	1.5200		2.9476	3.4782	2.7710	2.1585	2.1596	1.0897	1.0893	1.0915
F4	1.3871	2.3780	2.9476		2.0058	2.0059	2.6251	3.2959	3.9253	2.6534	3.3598
H5	1.0919	2.1601	3.4782	2.0058		1.7774	2.4704	2.4339	4.3077	3.7945	3.7966
H6	1.0933	2.1600	2.7710	2.0059	1.7774		3.0484	2.4992	3.7799	3.1002	2.6061
H7	2.1248	1.0923	2.1585	2.6251	2.4704	3.0484		1.7523	2.4918	2.5244	3.0705
H8	2.1122	1.0936	2.1596	3.2959	2.4339	2.4992	1.7523		2.5150	3.0673	2.5082
H9	3.4724	2.1668	1.0897	3.9253	4.3077	3.7799	2.4918	2.5150		1.7628	1.7623
H10	2.7834	2.1616	1.0893	2.6534	3.7945	3.1002	2.5244	3.0673	1.7628		1.7621
H11	2.8067	2.1673	1.0915	3.3598	3.7966	2.6061	3.0705	2.5082	1.7623	1.7621

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	113.202	C1	C2	H7	108.556
C1	C2	H8	107.506	C2	C1	F4	110.391
C2	C1	H5	111.381	C2	C1	H6	111.289
C2	C3	H9	111.187	C2	C3	H10	110.793
C2	C3	H11	111.120	C3	C2	H7	110.368
C3	C2	H8	110.380	F4	C1	H5	107.416
F4	C1	H6	107.346	H5	C1	H6	108.854
H7	C2	H8	106.569	H9	C3	H10	107.996
H9	C3	H11	107.796	H10	C3	H11	107.803

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.147
2	C	-0.159
3	C	-0.263
4	F	-0.248
5	H	0.055
6	H	0.040
7	H	0.085
8	H	0.075
9	H	0.088
10	H	0.099
11	H	0.080

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

	x	y	z	Total
	-0.980	1.405	0.448	1.771
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.903	1.641	0.649
y	1.641	-25.362	0.005
z	0.649	0.005	-24.714

Traceless
	x	y	z
x	-1.865	1.641	0.649
y	1.641	0.447	0.005
z	0.649	0.005	1.419

Polar
3z²-r²	2.837
x²-y²	-1.542
xy	1.641
xz	0.649
yz	0.005

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

	x	y	z
x	6.029	0.272	0.066
y	0.272	5.590	-0.041
z	0.066	-0.041	5.350

<r²> (average value of r²) Å²

<r²>	91.306
(<r²>)^1/2	9.555

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

using model chemistry: mPW1PW91/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: mPW1PW91/cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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