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 B3PW91/6-31G**

	hartrees
Energy at 0K	-218.301052
Energy at 298.15K	-218.308881
HF Energy	-218.301052
Nuclear repulsion energy	127.990997

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 B3PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	3011	26.07
2	A'	3063	2936	35.92
3	A'	3052	2925	21.02
4	A'	3032	2905	35.88
5	A'	1533	1469	2.39
6	A'	1516	1453	4.99
7	A'	1503	1440	0.41
8	A'	1444	1384	18.24
9	A'	1423	1363	1.91
10	A'	1335	1279	1.48
11	A'	1146	1098	5.13
12	A'	1098	1052	93.65
13	A'	1054	1010	3.56
14	A'	907	870	9.39
15	A'	452	433	5.76
16	A'	265	254	2.85
17	A"	3131	3001	64.73
18	A"	3107	2978	9.56
19	A"	3076	2948	25.95
20	A"	1510	1447	7.68
21	A"	1320	1265	0.22
22	A"	1274	1221	0.34
23	A"	1199	1149	1.06
24	A"	897	860	2.01
25	A"	768	736	2.46
26	A"	235	225	0.00
27	A"	131	125	2.62

Unscaled Zero Point Vibrational Energy (zpe) 21304.7 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 20418.4 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 B3PW91/6-31G**

A	B	C
0.91117	0.12467	0.11685

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

Geometric Data calculated at B3PW91/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.125	-0.787	0.000
C2	0.000	0.723	0.000
C3	-1.456	1.183	0.000
F4	1.461	-1.157	0.000
H5	-0.353	-1.221	0.889
H6	-0.353	-1.221	-0.889
H7	0.524	1.115	-0.879
H8	0.524	1.115	0.879
H9	-1.522	2.274	0.000
H10	-1.991	0.820	-0.884
H11	-1.991	0.820	0.884

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5156	2.5257	1.3867	1.0984	1.0984	2.1338	2.1338	3.4764	2.8004	2.8004
C2	1.5156		1.5267	2.3813	2.1667	2.1667	1.0962	1.0962	2.1732	2.1810	2.1810
C3	2.5257	1.5267		3.7396	2.7902	2.7902	2.1672	2.1672	1.0936	1.0957	1.0957
F4	1.3867	2.3813	3.7396		2.0211	2.0211	2.6109	2.6109	4.5470	4.0756	4.0756
H5	1.0984	2.1667	2.7902	2.0211		1.7782	3.0586	2.4955	3.7915	3.1613	2.6172
H6	1.0984	2.1667	2.7902	2.0211	1.7782		2.4955	3.0586	3.7915	2.6172	3.1613
H7	2.1338	1.0962	2.1672	2.6109	3.0586	2.4955		1.7590	2.5104	2.5325	3.0861
H8	2.1338	1.0962	2.1672	2.6109	2.4955	3.0586	1.7590		2.5104	3.0861	2.5325
H9	3.4764	2.1732	1.0936	4.5470	3.7915	3.7915	2.5104	2.5104		1.7658	1.7658
H10	2.8004	2.1810	1.0957	4.0756	3.1613	2.6172	2.5325	3.0861	1.7658		1.7684
H11	2.8004	2.1810	1.0957	4.0756	2.6172	3.1613	3.0861	2.5325	1.7658	1.7684

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	112.242	C1	C2	H7	108.501
C1	C2	H8	108.501	C2	C1	F4	110.187
C2	C1	H5	110.961	C2	C1	H6	110.961
C2	C3	H9	110.995	C2	C3	H10	111.493
C2	C3	H11	111.493	C3	C2	H7	110.357
C3	C2	H8	110.357	F4	C1	H5	108.278
F4	C1	H6	108.278	H5	C1	H6	108.079
H7	C2	H8	106.699	H9	C3	H10	107.528
H9	C3	H11	107.528	H10	C3	H11	107.603

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.107
2	C	-0.282
3	C	-0.405
4	F	-0.324
5	H	0.109
6	H	0.109
7	H	0.140
8	H	0.140
9	H	0.140
10	H	0.133
11	H	0.133

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

	x	y	z	Total
	-1.607	0.737	0.000	1.768
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.487	1.979	0.000
y	1.979	-25.429	0.000
z	0.000	0.000	-24.340

Traceless
	x	y	z
x	-2.602	1.979	0.000
y	1.979	0.484	0.000
z	0.000	0.000	2.118

Polar
3z²-r²	4.236
x²-y²	-2.058
xy	1.979
xz	0.000
yz	0.000

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

	x	y	z
x	5.183	-0.242	0.000
y	-0.242	5.187	0.000
z	0.000	0.000	4.807

<r²> (average value of r²) Å²

<r²>	103.135
(<r²>)^1/2	10.156

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B3PW91/6-31G**

	hartrees
Energy at 0K	-218.301444
Energy at 298.15K
HF Energy	-218.301444
Nuclear repulsion energy	130.447762

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 B3PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3153	3022	21.93
2	A	3134	3004	40.64
3	A	3100	2971	37.55
4	A	3087	2958	39.65
5	A	3057	2930	21.33
6	A	3052	2925	17.90
7	A	3036	2910	43.79
8	A	1526	1463	0.77
9	A	1518	1455	8.16
10	A	1504	1441	7.06
11	A	1485	1423	2.40
12	A	1438	1379	15.07
13	A	1418	1359	5.26
14	A	1383	1326	0.61
15	A	1308	1254	1.18
16	A	1279	1226	0.94
17	A	1184	1134	1.30
18	A	1135	1087	23.21
19	A	1106	1060	39.72
20	A	997	956	35.14
21	A	925	887	3.29
22	A	886	849	3.72
23	A	773	741	0.68
24	A	481	461	3.13
25	A	315	302	1.14
26	A	218	209	1.77
27	A	145	139	2.23

Unscaled Zero Point Vibrational Energy (zpe) 21322.1 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 20435.1 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 B3PW91/6-31G**

A	B	C
0.48170	0.17150	0.14389

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

Geometric Data calculated at B3PW91/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.803	0.513	0.291
C2	-0.594	0.661	-0.277
C3	-1.522	-0.484	0.118
F4	1.383	-0.663	-0.169
H5	1.445	1.350	-0.010
H6	0.779	0.471	1.388
H7	-0.521	0.726	-1.370
H8	-0.999	1.622	0.067
H9	-2.511	-0.369	-0.335
H10	-1.107	-1.441	-0.209
H11	-1.654	-0.531	1.205

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5154	2.5354	1.3898	1.0973	1.0984	2.1339	2.1275	3.4859	2.7775	2.8216
C2	1.5154		1.5258	2.3825	2.1692	2.1671	1.0968	1.0979	2.1769	2.1648	2.1771
C3	2.5354	1.5258		2.9251	3.4906	2.7965	2.1635	2.1705	1.0939	1.0932	1.0958
F4	1.3898	2.3825	2.9251		2.0202	2.0187	2.6453	3.3094	3.9092	2.6094	3.3367
H5	1.0973	2.1692	3.4906	2.0202		1.7811	2.4700	2.4604	4.3259	3.7872	3.8235
H6	1.0984	2.1671	2.7965	2.0187	1.7811		3.0594	2.4966	3.8080	3.1246	2.6378
H7	2.1339	1.0968	2.1635	2.6453	2.4700	3.0594		1.7589	2.4967	2.5277	3.0810
H8	2.1275	1.0979	2.1705	3.3094	2.4604	2.4966	1.7589		2.5323	3.0772	2.5213
H9	3.4859	2.1769	1.0939	3.9092	4.3259	3.8080	2.4967	2.5323		1.7711	1.7694
H10	2.7775	2.1648	1.0932	2.6094	3.7872	3.1246	2.5277	3.0772	1.7711		1.7684
H11	2.8216	2.1771	1.0958	3.3367	3.8235	2.6378	3.0810	2.5213	1.7694	1.7684

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	112.963	C1	C2	H7	108.493
C1	C2	H8	107.928	C2	C1	F4	110.115
C2	C1	H5	111.245	C2	C1	H6	111.007
C2	C3	H9	111.333	C2	C3	H10	110.407
C2	C3	H11	111.229	C3	C2	H7	110.098
C3	C2	H8	110.580	F4	C1	H5	108.066
F4	C1	H6	107.874	H5	C1	H6	108.418
H7	C2	H8	106.541	H9	C3	H10	108.149
H9	C3	H11	107.806	H10	C3	H11	107.777

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.099
2	C	-0.279
3	C	-0.392
4	F	-0.323
5	H	0.113
6	H	0.110
7	H	0.140
8	H	0.124
9	H	0.130
10	H	0.150
11	H	0.127

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

	x	y	z	Total
	-0.871	1.330	0.412	1.642
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.344	1.597	0.586
y	1.597	-24.944	0.037
z	0.586	0.037	-24.430

Traceless
	x	y	z
x	-1.657	1.597	0.586
y	1.597	0.443	0.037
z	0.586	0.037	1.214

Polar
3z²-r²	2.427
x²-y²	-1.400
xy	1.597
xz	0.586
yz	0.037

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

	x	y	z
x	5.344	0.233	0.039
y	0.233	4.979	-0.026
z	0.039	-0.026	4.861

<r²> (average value of r²) Å²

<r²>	91.090
(<r²>)^1/2	9.544

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

using model chemistry: B3PW91/6-31G**

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: B3PW91/6-31G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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