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 HSEh1PBE/3-21G

	hartrees
Energy at 0K	-216.962317
Energy at 298.15K	-216.970208
HF Energy	-216.962317
Nuclear repulsion energy	127.345973

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 HSEh1PBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3037	20.60
2	A'	3092	2978	21.93
3	A'	3068	2955	18.92
4	A'	3052	2940	29.52
5	A'	1585	1527	2.97
6	A'	1566	1509	8.04
7	A'	1554	1497	2.87
8	A'	1472	1418	23.53
9	A'	1450	1397	1.68
10	A'	1369	1318	0.05
11	A'	1163	1120	1.02
12	A'	1092	1052	55.77
13	A'	1047	1009	1.87
14	A'	920	886	14.31
15	A'	445	429	5.14
16	A'	259	249	4.07
17	A"	3153	3037	52.91
18	A"	3124	3010	0.00
19	A"	3091	2977	29.38
20	A"	1568	1510	12.92
21	A"	1365	1315	0.81
22	A"	1301	1253	0.04
23	A"	1211	1166	0.17
24	A"	937	903	2.70
25	A"	798	768	4.85
26	A"	244	235	0.00
27	A"	141	135	3.15

Unscaled Zero Point Vibrational Energy (zpe) 21607.2 cm^-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 20814.2 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 HSEh1PBE/3-21G

A	B	C
0.89613	0.12400	0.11608

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

Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.117	-0.782	0.000
C2	0.000	0.732	0.000
C3	-1.469	1.166	0.000
F4	1.484	-1.153	0.000
H5	-0.373	-1.197	0.890
H6	-0.373	-1.197	-0.890
H7	0.516	1.123	-0.884
H8	0.516	1.123	0.884
H9	-1.554	2.257	0.000
H10	-1.988	0.785	-0.888
H11	-1.988	0.785	0.888

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5189	2.5122	1.4169	1.0976	1.0976	2.1381	2.1381	3.4684	2.7708	2.7708
C2	1.5189		1.5321	2.3998	2.1572	2.1572	1.0960	1.0960	2.1774	2.1783	2.1783
C3	2.5122	1.5321		3.7555	2.7525	2.7525	2.1742	2.1742	1.0945	1.0967	1.0967
F4	1.4169	2.3998	3.7555		2.0604	2.0604	2.6271	2.6271	4.5678	4.0751	4.0751
H5	1.0976	2.1572	2.7525	2.0604		1.7802	3.0533	2.4849	3.7572	3.1143	2.5568
H6	1.0976	2.1572	2.7525	2.0604	1.7802		2.4849	3.0533	3.7572	2.5568	3.1143
H7	2.1381	1.0960	2.1742	2.6271	3.0533	2.4849		1.7683	2.5210	2.5274	3.0869
H8	2.1381	1.0960	2.1742	2.6271	2.4849	3.0533	1.7683		2.5210	3.0869	2.5274
H9	3.4684	2.1774	1.0945	4.5678	3.7572	3.7572	2.5210	2.5210		1.7729	1.7729
H10	2.7708	2.1783	1.0967	4.0751	3.1143	2.5568	2.5274	3.0869	1.7729		1.7762
H11	2.7708	2.1783	1.0967	4.0751	2.5568	3.1143	3.0869	2.5274	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	110.855	C1	C2	H7	108.624
C1	C2	H8	108.624	C2	C1	F4	109.609
C2	C1	H5	110.022	C2	C1	H6	110.022
C2	C3	H9	110.891	C2	C3	H10	110.828
C2	C3	H11	110.828	C3	C2	H7	110.546
C3	C2	H8	110.546	F4	C1	H5	109.395
F4	C1	H6	109.395	H5	C1	H6	108.376
H7	C2	H8	107.550	H9	C3	H10	108.013
H9	C3	H11	108.013	H10	C3	H11	108.151

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.077
2	C	-0.504
3	C	-0.639
4	F	-0.310
5	H	0.202
6	H	0.202
7	H	0.234
8	H	0.234
9	H	0.227
10	H	0.215
11	H	0.215

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

	x	y	z	Total
	-1.785	0.758	0.000	1.939
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.906	2.204	0.000
y	2.204	-25.632	0.000
z	0.000	0.000	-24.465

Traceless
	x	y	z
x	-2.858	2.204	0.000
y	2.204	0.554	0.000
z	0.000	0.000	2.304

Polar
3z²-r²	4.607
x²-y²	-2.274
xy	2.204
xz	0.000
yz	0.000

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

	x	y	z
x	4.776	-0.224	0.000
y	-0.224	4.659	0.000
z	0.000	0.000	4.364

<r²> (average value of r²) Å²

<r²>	103.699
(<r²>)^1/2	10.183

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at HSEh1PBE/3-21G

	hartrees
Energy at 0K	-216.963592
Energy at 298.15K
HF Energy	-216.963592
Nuclear repulsion energy	130.548889

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 HSEh1PBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	3058	12.59
2	A	3153	3037	37.19
3	A	3129	3014	12.43
4	A	3109	2995	47.06
5	A	3083	2969	6.57
6	A	3075	2962	16.29
7	A	3061	2948	39.84
8	A	1580	1522	5.32
9	A	1577	1519	7.83
10	A	1556	1499	9.52
11	A	1536	1479	5.57
12	A	1465	1411	10.80
13	A	1441	1388	15.18
14	A	1417	1365	0.55
15	A	1342	1292	0.65
16	A	1297	1249	0.23
17	A	1199	1155	0.50
18	A	1146	1103	9.75
19	A	1099	1059	25.79
20	A	1012	975	29.33
21	A	960	925	6.52
22	A	894	861	4.50
23	A	799	769	2.39
24	A	489	471	2.21
25	A	316	305	2.34
26	A	253	243	3.50
27	A	166	159	2.83

Unscaled Zero Point Vibrational Energy (zpe) 21661.9 cm^-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 20866.9 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 HSEh1PBE/3-21G

A	B	C
0.45219	0.18170	0.14762

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

Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.798	0.549	0.279
C2	-0.612	0.697	-0.272
C3	-1.460	-0.517	0.122
F4	1.332	-0.691	-0.166
H5	1.447	1.363	-0.065
H6	0.776	0.552	1.376
H7	-0.557	0.771	-1.365
H8	-1.047	1.629	0.108
H9	-2.438	-0.503	-0.368
H10	-0.920	-1.421	-0.174
H11	-1.613	-0.548	1.208

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5207	2.5019	1.4219	1.0962	1.0971	2.1416	2.1445	3.4636	2.6532	2.8070
C2	1.5207		1.5329	2.3910	2.1731	2.1589	1.0966	1.0963	2.1874	2.1429	2.1776
C3	2.5019	1.5329		2.8119	3.4667	2.7770	2.1645	2.1858	1.0942	1.0936	1.0967
F4	1.4219	2.3910	2.8119		2.0602	2.0571	2.6726	3.3343	3.7800	2.3674	3.2530
H5	1.0962	2.1731	3.4667	2.0602		1.7846	2.4606	2.5135	4.3201	3.6559	3.8253
H6	1.0971	2.1589	2.7770	2.0571	1.7846		3.0552	2.4678	3.8052	3.0283	2.6351
H7	2.1416	1.0966	2.1645	2.6726	2.4606	3.0552		1.7733	2.4806	2.5206	3.0774
H8	2.1445	1.0963	2.1858	3.3343	2.5135	2.4678	1.7733		2.5896	3.0659	2.5036
H9	3.4636	2.1874	1.0942	3.7800	4.3201	3.8052	2.4806	2.5896		1.7846	1.7788
H10	2.6532	2.1429	1.0936	2.3674	3.6559	3.0283	2.5206	3.0659	1.7846		1.7759
H11	2.8070	2.1776	1.0967	3.2530	3.8253	2.6351	3.0774	2.5036	1.7788	1.7759

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	110.034	C1	C2	H7	108.744
C1	C2	H8	108.985	C2	C1	F4	108.647
C2	C1	H5	111.253	C2	C1	H6	110.064
C2	C3	H9	111.651	C2	C3	H10	108.183
C2	C3	H11	110.713	C3	C2	H7	109.689
C3	C2	H8	111.394	F4	C1	H5	109.116
F4	C1	H6	108.814	H5	C1	H6	108.905
H7	C2	H8	107.931	H9	C3	H10	109.313
H9	C3	H11	108.572	H10	C3	H11	108.345

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.088
2	C	-0.504
3	C	-0.624
4	F	-0.305
5	H	0.209
6	H	0.205
7	H	0.234
8	H	0.217
9	H	0.214
10	H	0.234
11	H	0.208

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

	x	y	z	Total
	-0.770	1.520	0.453	1.763
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.456	1.844	0.600
y	1.844	-25.162	0.065
z	0.600	0.065	-24.530

Traceless
	x	y	z
x	-1.610	1.844	0.600
y	1.844	0.331	0.065
z	0.600	0.065	1.279

Polar
3z²-r²	2.558
x²-y²	-1.294
xy	1.844
xz	0.600
yz	0.065

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

	x	y	z
x	4.800	0.219	0.016
y	0.219	4.563	0.002
z	0.016	0.002	4.414

<r²> (average value of r²) Å²

<r²>	89.423
(<r²>)^1/2	9.456

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2FCH2CH3 (1-Fluoropropane)

using model chemistry: HSEh1PBE/3-21G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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