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/cc-pVTZ

	hartrees
Energy at 0K	-218.379211
Energy at 298.15K	-218.387029
HF Energy	-218.379211
Nuclear repulsion energy	128.243353

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3114	2995	25.87
2	A'	3045	2928	43.43
3	A'	3035	2918	18.44
4	A'	3023	2907	24.15
5	A'	1514	1456	4.87
6	A'	1501	1443	3.69
7	A'	1488	1430	0.60
8	A'	1423	1368	13.74
9	A'	1408	1354	0.68
10	A'	1329	1278	0.57
11	A'	1140	1096	1.70
12	A'	1072	1031	100.98
13	A'	1043	1003	15.61
14	A'	904	869	8.64
15	A'	451	434	6.19
16	A'	265	254	2.98
17	A"	3106	2987	67.47
18	A"	3084	2965	7.50
19	A"	3061	2943	9.82
20	A"	1495	1438	7.43
21	A"	1315	1264	0.04
22	A"	1268	1219	0.59
23	A"	1189	1143	1.21
24	A"	893	859	1.45
25	A"	762	733	2.50
26	A"	228	219	0.00
27	A"	125	121	2.87

Unscaled Zero Point Vibrational Energy (zpe) 21139.6 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 20327.8 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 B3PW91/cc-pVTZ

A	B	C
0.91547	0.12515	0.11731

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.125	-0.779	0.000
C2	0.000	0.726	0.000
C3	-1.456	1.173	0.000
F4	1.460	-1.157	0.000
H5	-0.343	-1.216	0.888
H6	-0.343	-1.216	-0.888
H7	0.518	1.121	-0.878
H8	0.518	1.121	0.878
H9	-1.531	2.261	0.000
H10	-1.987	0.806	-0.882
H11	-1.987	0.806	0.882

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5104	2.5119	1.3881	1.0945	1.0945	2.1294	2.1294	3.4618	2.7837	2.7837
C2	1.5104		1.5232	2.3829	2.1628	2.1628	1.0931	1.0931	2.1680	2.1752	2.1752
C3	2.5119	1.5232		3.7329	2.7812	2.7812	2.1616	2.1616	1.0905	1.0925	1.0925
F4	1.3881	2.3829	3.7329		2.0109	2.0109	2.6161	2.6161	4.5421	4.0637	4.0637
H5	1.0945	2.1628	2.7812	2.0109		1.7762	3.0527	2.4902	3.7801	3.1502	2.6061
H6	1.0945	2.1628	2.7812	2.0109	1.7762		2.4902	3.0527	3.7801	2.6061	3.1502
H7	2.1294	1.0931	2.1616	2.6161	3.0527	2.4902		1.7554	2.5044	2.5250	3.0775
H8	2.1294	1.0931	2.1616	2.6161	2.4902	3.0527	1.7554		2.5044	3.0775	2.5250
H9	3.4618	2.1680	1.0905	4.5421	3.7801	3.7801	2.5044	2.5044		1.7611	1.7611
H10	2.7837	2.1752	1.0925	4.0637	3.1502	2.6061	2.5250	3.0775	1.7611		1.7635
H11	2.7837	2.1752	1.0925	4.0637	2.6061	3.1502	3.0775	2.5250	1.7611	1.7635

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	111.793	C1	C2	H7	108.694
C1	C2	H8	108.694	C2	C1	F4	110.523
C2	C1	H5	111.251	C2	C1	H6	111.251
C2	C3	H9	111.004	C2	C3	H10	111.460
C2	C3	H11	111.460	C3	C2	H7	110.340
C3	C2	H8	110.340	F4	C1	H5	107.602
F4	C1	H6	107.602	H5	C1	H6	108.461
H7	C2	H8	106.831	H9	C3	H10	107.550
H9	C3	H11	107.550	H10	C3	H11	107.621

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.147
2	C	-0.172
3	C	-0.287
4	F	-0.241
5	H	0.047
6	H	0.047
7	H	0.092
8	H	0.092
9	H	0.099
10	H	0.088
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
	-1.696	0.794	0.000	1.873
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.230	2.138	0.000
y	2.138	-25.831	0.000
z	0.000	0.000	-24.560

Traceless
	x	y	z
x	-3.034	2.138	0.000
y	2.138	0.564	0.000
z	0.000	0.000	2.470

Polar
3z²-r²	4.941
x²-y²	-2.399
xy	2.138
xz	0.000
yz	0.000

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

	x	y	z
x	5.968	-0.359	0.000
y	-0.359	5.891	0.000
z	0.000	0.000	5.254

<r²> (average value of r²) Å²

<r²>	103.049
(<r²>)^1/2	10.151

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-218.379476
Energy at 298.15K
HF Energy	-218.379476
Nuclear repulsion energy	130.465673

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3122	3002	21.94
2	A	3107	2988	42.26
3	A	3082	2964	43.76
4	A	3068	2951	17.14
5	A	3038	2921	23.03
6	A	3034	2917	21.33
7	A	3027	2911	30.10
8	A	1507	1449	2.06
9	A	1501	1443	8.53
10	A	1489	1432	6.41
11	A	1468	1412	3.00
12	A	1421	1366	9.28
13	A	1404	1350	4.69
14	A	1376	1323	0.11
15	A	1300	1251	1.53
16	A	1274	1225	1.37
17	A	1174	1129	1.29
18	A	1125	1082	12.61
19	A	1091	1049	49.70
20	A	984	946	47.76
21	A	920	885	3.34
22	A	879	845	3.95
23	A	766	737	0.66
24	A	477	459	3.80
25	A	312	300	1.15
26	A	213	205	1.43
27	A	142	137	2.18

Unscaled Zero Point Vibrational Energy (zpe) 21150.4 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 20338.2 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/cc-pVTZ

A	B	C
0.49046	0.16887	0.14313

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.793	0.507	0.300
C2	-0.593	0.648	-0.285
C3	-1.534	-0.479	0.118
F4	1.405	-0.650	-0.171
H5	1.430	1.350	0.021
H6	0.758	0.436	1.392
H7	-0.507	0.701	-1.374
H8	-0.991	1.613	0.043
H9	-2.518	-0.352	-0.337
H10	-1.140	-1.446	-0.198
H11	-1.669	-0.511	1.202

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5104	2.5339	1.3913	1.0933	1.0946	2.1282	2.1145	3.4790	2.7922	2.8126
C2	1.5104		1.5226	2.3846	2.1635	2.1638	1.0936	1.0949	2.1699	2.1653	2.1707
C3	2.5339	1.5226		2.9583	3.4850	2.7776	2.1617	2.1625	1.0910	1.0905	1.0928
F4	1.3913	2.3846	2.9583		2.0095	2.0098	2.6317	3.3027	3.9376	2.6666	3.3697
H5	1.0933	2.1635	3.4850	2.0095		1.7795	2.4745	2.4361	4.3146	3.8043	3.8033
H6	1.0946	2.1638	2.7776	2.0098	1.7795		3.0531	2.5030	3.7869	3.1094	2.6123
H7	2.1282	1.0936	2.1617	2.6317	2.4745	3.0531		1.7540	2.4957	2.5281	3.0747
H8	2.1145	1.0949	2.1625	3.3027	2.4361	2.5030	1.7540		2.5171	3.0716	2.5123
H9	3.4790	2.1699	1.0910	3.9376	4.3146	3.7869	2.4957	2.5171		1.7646	1.7641
H10	2.7922	2.1653	1.0905	2.6666	3.8043	3.1094	2.5281	3.0716	1.7646		1.7641
H11	2.8126	2.1707	1.0928	3.3697	3.8033	2.6123	3.0747	2.5123	1.7641	1.7641

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	113.323	C1	C2	H7	108.572
C1	C2	H8	107.433	C2	C1	F4	110.462
C2	C1	H5	111.385	C2	C1	H6	111.328
C2	C3	H9	111.174	C2	C3	H10	110.837
C2	C3	H11	111.129	C3	C2	H7	110.360
C3	C2	H8	110.345	F4	C1	H5	107.353
F4	C1	H6	107.292	H5	C1	H6	108.850
H7	C2	H8	106.538	H9	C3	H10	107.981
H9	C3	H11	107.770	H10	C3	H11	107.802

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.139
2	C	-0.169
3	C	-0.276
4	F	-0.249
5	H	0.060
6	H	0.044
7	H	0.091
8	H	0.080
9	H	0.093
10	H	0.103
11	H	0.083

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

	x	y	z	Total
	-0.988	1.407	0.448	1.776
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.939	1.648	0.652
y	1.648	-25.375	0.007
z	0.652	0.007	-24.734

Traceless
	x	y	z
x	-1.884	1.648	0.652
y	1.648	0.461	0.007
z	0.652	0.007	1.423

Polar
3z²-r²	2.846
x²-y²	-1.564
xy	1.648
xz	0.652
yz	0.007

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

	x	y	z
x	6.082	0.274	0.067
y	0.274	5.635	-0.041
z	0.067	-0.041	5.390

<r²> (average value of r²) Å²

<r²>	91.709
(<r²>)^1/2	9.576

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

using model chemistry: B3PW91/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: B3PW91/cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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