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 B3LYPultrafine/3-21G

	hartrees
Energy at 0K	-217.187692
Energy at 298.15K	-217.195550
HF Energy	-217.187692
Nuclear repulsion energy	126.847278

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 B3LYPultrafine/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3122	3013	26.13
2	A'	3069	2961	25.28
3	A'	3050	2943	19.89
4	A'	3032	2926	30.90
5	A'	1588	1533	1.94
6	A'	1570	1515	6.16
7	A'	1558	1503	2.02
8	A'	1473	1421	17.36
9	A'	1451	1400	3.25
10	A'	1370	1322	0.16
11	A'	1152	1112	0.91
12	A'	1064	1027	54.99
13	A'	1022	986	2.31
14	A'	905	874	12.54
15	A'	438	423	4.78
16	A'	256	247	3.98
17	A"	3123	3014	65.81
18	A"	3095	2986	0.01
19	A"	3064	2956	30.05
20	A"	1570	1515	10.12
21	A"	1363	1316	0.61
22	A"	1299	1253	0.02
23	A"	1210	1167	0.29
24	A"	937	904	2.43
25	A"	797	769	3.64
26	A"	237	229	0.00
27	A"	140	135	3.02

Unscaled Zero Point Vibrational Energy (zpe) 21477.5 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 20723.6 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 B3LYPultrafine/3-21G

A	B	C
0.89269	0.12267	0.11485

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

Geometric Data calculated at B3LYPultrafine/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.114	-0.791	0.000
C2	0.000	0.732	0.000
C3	-1.473	1.182	0.000
F4	1.489	-1.161	0.000
H5	-0.374	-1.207	0.890
H6	-0.374	-1.207	-0.890
H7	0.518	1.119	-0.884
H8	0.518	1.119	0.884
H9	-1.545	2.274	0.000
H10	-1.996	0.807	-0.888
H11	-1.996	0.807	0.888

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5266	2.5322	1.4238	1.0973	1.0973	2.1431	2.1431	3.4850	2.7920	2.7920
C2	1.5266		1.5407	2.4081	2.1656	2.1656	1.0956	1.0956	2.1830	2.1858	2.1858
C3	2.5322	1.5407		3.7770	2.7762	2.7762	2.1801	2.1801	1.0944	1.0963	1.0963
F4	1.4238	2.4081	3.7770		2.0655	2.0655	2.6311	2.6311	4.5830	4.0997	4.0997
H5	1.0973	2.1656	2.7762	2.0655		1.7806	3.0586	2.4914	3.7788	3.1384	2.5859
H6	1.0973	2.1656	2.7762	2.0655	1.7806		2.4914	3.0586	3.7788	2.5859	3.1384
H7	2.1431	1.0956	2.1801	2.6311	3.0586	2.4914		1.7678	2.5243	2.5336	3.0918
H8	2.1431	1.0956	2.1801	2.6311	2.4914	3.0586	1.7678		2.5243	3.0918	2.5336
H9	3.4850	2.1830	1.0944	4.5830	3.7788	3.7788	2.5243	2.5243		1.7729	1.7729
H10	2.7920	2.1858	1.0963	4.0997	3.1384	2.5859	2.5336	3.0918	1.7729		1.7762
H11	2.7920	2.1858	1.0963	4.0997	2.5859	3.1384	3.0918	2.5336	1.7729	1.7762

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	111.285	C1	C2	H7	108.509
C1	C2	H8	108.509	C2	C1	F4	109.360
C2	C1	H5	110.167	C2	C1	H6	110.167
C2	C3	H9	110.738	C2	C3	H10	110.845
C2	C3	H11	110.845	C3	C2	H7	110.434
C3	C2	H8	110.434	F4	C1	H5	109.337
F4	C1	H6	109.337	H5	C1	H6	108.452
H7	C2	H8	107.561	H9	C3	H10	108.050
H9	C3	H11	108.050	H10	C3	H11	108.201

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.043
2	C	-0.439
3	C	-0.568
4	F	-0.305
5	H	0.179
6	H	0.179
7	H	0.207
8	H	0.207
9	H	0.202
10	H	0.191
11	H	0.191

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

	x	y	z	Total
	-1.743	0.741	0.000	1.894
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.938	2.172	0.000
y	2.172	-25.703	0.000
z	0.000	0.000	-24.563

Traceless
	x	y	z
x	-2.805	2.172	0.000
y	2.172	0.548	0.000
z	0.000	0.000	2.257

Polar
3z²-r²	4.514
x²-y²	-2.235
xy	2.172
xz	0.000
yz	0.000

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

	x	y	z
x	4.803	-0.241	0.000
y	-0.241	4.683	0.000
z	0.000	0.000	4.372

<r²> (average value of r²) Å²

<r²>	104.607
(<r²>)^1/2	10.228

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B3LYPultrafine/3-21G

	hartrees
Energy at 0K	-217.189125
Energy at 298.15K
HF Energy	-217.189125
Nuclear repulsion energy	130.053257

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 B3LYPultrafine/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3146	3036	16.71
2	A	3123	3014	45.85
3	A	3100	2991	16.44
4	A	3082	2974	52.40
5	A	3060	2953	6.06
6	A	3056	2949	17.86
7	A	3040	2933	41.38
8	A	1583	1527	6.65
9	A	1581	1526	3.18
10	A	1560	1506	8.09
11	A	1541	1487	3.54
12	A	1465	1413	10.11
13	A	1442	1391	11.41
14	A	1416	1366	0.76
15	A	1338	1291	0.45
16	A	1290	1245	0.19
17	A	1196	1154	0.62
18	A	1138	1098	8.59
19	A	1071	1033	24.60
20	A	999	964	27.75
21	A	952	919	7.38
22	A	873	843	3.87
23	A	795	767	1.82
24	A	486	469	2.17
25	A	314	303	2.36
26	A	253	244	3.34
27	A	163	157	2.70

Unscaled Zero Point Vibrational Energy (zpe) 21530.9 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 20775.1 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 B3LYPultrafine/3-21G

A	B	C
0.44825	0.18021	0.14617

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

Geometric Data calculated at B3LYPultrafine/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.805	0.553	0.278
C2	-0.614	0.702	-0.271
C3	-1.468	-0.519	0.123
F4	1.336	-0.697	-0.166
H5	1.454	1.363	-0.074
H6	0.790	0.561	1.375
H7	-0.561	0.777	-1.363
H8	-1.048	1.633	0.111
H9	-2.442	-0.505	-0.376
H10	-0.925	-1.422	-0.168
H11	-1.631	-0.547	1.207

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5285	2.5183	1.4288	1.0961	1.0969	2.1473	2.1510	3.4772	2.6631	2.8293
C2	1.5285		1.5416	2.4017	2.1797	2.1674	1.0961	1.0959	2.1935	2.1490	2.1857
C3	2.5183	1.5416		2.8243	3.4816	2.7987	2.1706	2.1930	1.0940	1.0931	1.0964
F4	1.4288	2.4017	2.8243		2.0658	2.0627	2.6843	3.3446	3.7883	2.3737	3.2719
H5	1.0961	2.1797	3.4816	2.0658		1.7845	2.4629	2.5229	4.3314	3.6639	3.8476
H6	1.0969	2.1674	2.7987	2.0627	1.7845		3.0608	2.4741	3.8269	3.0418	2.6672
H7	2.1473	1.0961	2.1706	2.6843	2.4629	3.0608		1.7727	2.4814	2.5291	3.0824
H8	2.1510	1.0959	2.1930	3.3446	2.5229	2.4741	1.7727		2.5988	3.0701	2.5084
H9	3.4772	2.1935	1.0940	3.7883	4.3314	3.8269	2.4814	2.5988		1.7848	1.7787
H10	2.6631	2.1490	1.0931	2.3737	3.6639	3.0418	2.5291	3.0701	1.7848		1.7761
H11	2.8293	2.1857	1.0964	3.2719	3.8476	2.6672	3.0824	2.5084	1.7787	1.7761

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	110.222	C1	C2	H7	108.675
C1	C2	H8	108.972	C2	C1	F4	108.561
C2	C1	H5	111.227	C2	C1	H6	110.202
C2	C3	H9	111.535	C2	C3	H10	108.093
C2	C3	H11	110.766	C3	C2	H7	109.592
C3	C2	H8	111.373	F4	C1	H5	109.091
F4	C1	H6	108.799	H5	C1	H6	108.919
H7	C2	H8	107.938	H9	C3	H10	109.377
H9	C3	H11	108.591	H10	C3	H11	108.422

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.052
2	C	-0.440
3	C	-0.553
4	F	-0.300
5	H	0.185
6	H	0.182
7	H	0.206
8	H	0.190
9	H	0.189
10	H	0.209
11	H	0.184

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

	x	y	z	Total
	-0.745	1.495	0.438	1.727
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.504	1.806	0.587
y	1.806	-25.259	0.063
z	0.587	0.063	-24.627

Traceless
	x	y	z
x	-1.561	1.806	0.587
y	1.806	0.306	0.063
z	0.587	0.063	1.255

Polar
3z²-r²	2.509
x²-y²	-1.245
xy	1.806
xz	0.587
yz	0.063

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

	x	y	z
x	4.831	0.220	0.014
y	0.220	4.585	0.008
z	0.014	0.008	4.422

<r²> (average value of r²) Å²

<r²>	90.106
(<r²>)^1/2	9.492

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

using model chemistry: B3LYPultrafine/3-21G

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: B3LYPultrafine/3-21G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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