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/TZVP

	hartrees
Energy at 0K	-218.229824
Energy at 298.15K	-218.237668
HF Energy	-218.229824
Nuclear repulsion energy	128.291461

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	3009	24.96
2	A'	3063	2941	40.94
3	A'	3050	2929	24.89
4	A'	3045	2923	17.57
5	A'	1519	1458	7.33
6	A'	1506	1446	3.93
7	A'	1493	1433	0.59
8	A'	1434	1377	17.06
9	A'	1417	1360	2.43
10	A'	1338	1284	0.44
11	A'	1149	1103	1.29
12	A'	1076	1033	93.39
13	A'	1051	1009	32.17
14	A'	910	874	9.40
15	A'	455	437	6.62
16	A'	269	258	3.65
17	A"	3127	3002	69.01
18	A"	3106	2982	4.52
19	A"	3085	2962	8.72
20	A"	1499	1440	9.11
21	A"	1321	1268	0.16
22	A"	1274	1224	0.52
23	A"	1195	1147	1.05
24	A"	899	864	1.63
25	A"	771	740	2.09
26	A"	234	225	0.00
27	A"	125	120	3.47

Unscaled Zero Point Vibrational Energy (zpe) 21272.4 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 20423.6 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 HSEh1PBE/TZVP

A	B	C
0.91517	0.12537	0.11753

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

Geometric Data calculated at HSEh1PBE/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.125	-0.775	0.000
C2	0.000	0.728	0.000
C3	-1.456	1.168	0.000
F4	1.461	-1.155	0.000
H5	-0.343	-1.211	0.889
H6	-0.343	-1.211	-0.889
H7	0.517	1.123	-0.879
H8	0.517	1.123	0.879
H9	-1.537	2.256	0.000
H10	-1.986	0.798	-0.883
H11	-1.986	0.798	0.883

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5082	2.5050	1.3894	1.0950	1.0950	2.1288	2.1288	3.4567	2.7765	2.7765
C2	1.5082		1.5214	2.3834	2.1602	2.1602	1.0938	1.0938	2.1672	2.1741	2.1741
C3	2.5050	1.5214		3.7294	2.7730	2.7730	2.1606	2.1606	1.0912	1.0934	1.0934
F4	1.3894	2.3834	3.7294		2.0117	2.0117	2.6187	2.6187	4.5413	4.0591	4.0591
H5	1.0950	2.1602	2.7730	2.0117		1.7787	3.0520	2.4875	3.7731	3.1428	2.5956
H6	1.0950	2.1602	2.7730	2.0117	1.7787		2.4875	3.0520	3.7731	2.5956	3.1428
H7	2.1288	1.0938	2.1606	2.6187	3.0520	2.4875		1.7581	2.5044	2.5235	3.0776
H8	2.1288	1.0938	2.1606	2.6187	2.4875	3.0520	1.7581		2.5044	3.0776	2.5235
H9	3.4567	2.1672	1.0912	4.5413	3.7731	3.7731	2.5044	2.5044		1.7622	1.7622
H10	2.7765	2.1741	1.0934	4.0591	3.1428	2.5956	2.5235	3.0776	1.7622		1.7652
H11	2.7765	2.1741	1.0934	4.0591	2.5956	3.1428	3.0776	2.5235	1.7622	1.7652

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	111.554	C1	C2	H7	108.755
C1	C2	H8	108.755	C2	C1	F4	110.620
C2	C1	H5	111.172	C2	C1	H6	111.172
C2	C3	H9	111.029	C2	C3	H10	111.450
C2	C3	H11	111.450	C3	C2	H7	110.343
C3	C2	H8	110.343	F4	C1	H5	107.552
F4	C1	H6	107.552	H5	C1	H6	108.626
H7	C2	H8	106.959	H9	C3	H10	107.533
H9	C3	H11	107.533	H10	C3	H11	107.648

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.012
2	C	-0.211
3	C	-0.390
4	F	-0.240
5	H	0.100
6	H	0.100
7	H	0.125
8	H	0.125
9	H	0.139
10	H	0.119
11	H	0.119

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

	x	y	z	Total
	-1.869	0.868	0.000	2.061
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.743	2.322	0.000
y	2.322	-26.036	0.000
z	0.000	0.000	-24.706

Traceless
	x	y	z
x	-3.372	2.322	0.000
y	2.322	0.688	0.000
z	0.000	0.000	2.684

Polar
3z²-r²	5.367
x²-y²	-2.707
xy	2.322
xz	0.000
yz	0.000

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

	x	y	z
x	5.794	-0.310	0.000
y	-0.310	5.716	0.000
z	0.000	0.000	5.234

<r²> (average value of r²) Å²

<r²>	103.083
(<r²>)^1/2	10.153

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at HSEh1PBE/TZVP

	hartrees
Energy at 0K	-218.230105
Energy at 298.15K
HF Energy	-218.230105
Nuclear repulsion energy	130.534774

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3140	3015	20.66
2	A	3125	3001	42.65
3	A	3105	2981	41.60
4	A	3088	2965	15.16
5	A	3052	2930	18.36
6	A	3051	2929	33.79
7	A	3046	2924	20.78
8	A	1511	1450	2.39
9	A	1506	1446	10.99
10	A	1493	1434	8.57
11	A	1471	1412	3.95
12	A	1431	1374	11.35
13	A	1414	1357	5.50
14	A	1382	1327	0.39
15	A	1307	1255	1.59
16	A	1282	1231	1.11
17	A	1180	1133	1.21
18	A	1130	1085	9.70
19	A	1099	1055	51.95
20	A	988	949	55.80
21	A	925	888	3.80
22	A	887	852	4.77
23	A	771	740	0.74
24	A	482	463	4.33
25	A	318	306	1.08
26	A	216	208	1.57
27	A	144	138	2.57

Unscaled Zero Point Vibrational Energy (zpe) 21270.9 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 20422.1 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 HSEh1PBE/TZVP

A	B	C
0.48973	0.16953	0.14347

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

Geometric Data calculated at HSEh1PBE/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.791	0.509	0.298
C2	-0.593	0.648	-0.284
C3	-1.530	-0.480	0.117
F4	1.402	-0.651	-0.170
H5	1.430	1.351	0.015
H6	0.757	0.440	1.391
H7	-0.510	0.705	-1.374
H8	-0.993	1.612	0.050
H9	-2.517	-0.350	-0.330
H10	-1.138	-1.446	-0.207
H11	-1.657	-0.518	1.203

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5080	2.5295	1.3923	1.0938	1.0952	2.1281	2.1116	3.4755	2.7925	2.8053
C2	1.5080		1.5205	2.3835	2.1623	2.1612	1.0945	1.0958	2.1684	2.1647	2.1692
C3	2.5295	1.5205		2.9513	3.4818	2.7742	2.1608	2.1612	1.0918	1.0914	1.0938
F4	1.3923	2.3835	2.9513		2.0104	2.0103	2.6355	3.3021	3.9346	2.6620	3.3565
H5	1.0938	2.1623	3.4818	2.0104		1.7818	2.4723	2.4365	4.3120	3.8031	3.7994
H6	1.0952	2.1612	2.7742	2.0103	1.7818		3.0530	2.4964	3.7821	3.1140	2.6041
H7	2.1281	1.0945	2.1608	2.6355	2.4723	3.0530		1.7560	2.4965	2.5260	3.0748
H8	2.1116	1.0958	2.1612	3.3021	2.4365	2.4964	1.7560		2.5139	3.0719	2.5119
H9	3.4755	2.1684	1.0918	3.9346	4.3120	3.7821	2.4965	2.5139		1.7659	1.7656
H10	2.7925	2.1647	1.0914	2.6620	3.8031	3.1140	2.5260	3.0719	1.7659		1.7661
H11	2.8053	2.1692	1.0938	3.3565	3.7994	2.6041	3.0748	2.5119	1.7656	1.7661

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	113.281	C1	C2	H7	108.672
C1	C2	H8	107.316	C2	C1	F4	110.466
C2	C1	H5	111.427	C2	C1	H6	111.253
C2	C3	H9	111.148	C2	C3	H10	110.878
C2	C3	H11	111.096	C3	C2	H7	110.384
C3	C2	H8	110.332	F4	C1	H5	107.320
F4	C1	H6	107.231	H5	C1	H6	108.973
H7	C2	H8	106.588	H9	C3	H10	107.962
H9	C3	H11	107.769	H10	C3	H11	107.840

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.005
2	C	-0.212
3	C	-0.377
4	F	-0.246
5	H	0.119
6	H	0.101
7	H	0.126
8	H	0.112
9	H	0.131
10	H	0.141
11	H	0.111

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

	x	y	z	Total
	-1.078	1.546	0.491	1.948
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.232	1.863	0.735
y	1.863	-25.594	-0.023
z	0.735	-0.023	-24.895

Traceless
	x	y	z
x	-1.987	1.863	0.735
y	1.863	0.469	-0.023
z	0.735	-0.023	1.518

Polar
3z²-r²	3.036
x²-y²	-1.637
xy	1.863
xz	0.735
yz	-0.023

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

	x	y	z
x	5.890	0.238	0.046
y	0.238	5.524	-0.026
z	0.046	-0.026	5.341

<r²> (average value of r²) Å²

<r²>	91.681
(<r²>)^1/2	9.575

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

using model chemistry: HSEh1PBE/TZVP

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: HSEh1PBE/TZVP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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