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 mPW1PW91/6-31G*

	hartrees
Energy at 0K	-218.317156
Energy at 298.15K	-218.325002
HF Energy	-218.317156
Nuclear repulsion energy	128.215973

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 mPW1PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	2999	26.41
2	A'	3085	2926	38.72
3	A'	3075	2916	22.53
4	A'	3062	2904	30.85
5	A'	1559	1478	2.13
6	A'	1542	1462	6.04
7	A'	1527	1448	0.41
8	A'	1465	1389	20.20
9	A'	1446	1371	2.61
10	A'	1353	1283	1.64
11	A'	1160	1100	4.58
12	A'	1112	1054	94.89
13	A'	1068	1013	3.52
14	A'	917	870	9.43
15	A'	455	432	5.88
16	A'	267	253	2.94
17	A"	3152	2989	70.57
18	A"	3129	2967	10.96
19	A"	3104	2943	20.23
20	A"	1535	1456	8.50
21	A"	1337	1268	0.23
22	A"	1290	1223	0.32
23	A"	1213	1151	1.20
24	A"	907	860	2.13
25	A"	775	735	2.37
26	A"	236	224	0.00
27	A"	133	126	2.74

Unscaled Zero Point Vibrational Energy (zpe) 21532.8 cm^-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 20419.5 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 mPW1PW91/6-31G*

A	B	C
0.91266	0.12522	0.11735

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

Geometric Data calculated at mPW1PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.125	-0.786	0.000
C2	0.000	0.722	0.000
C3	-1.455	1.179	0.000
F4	1.459	-1.152	0.000
H5	-0.349	-1.220	0.888
H6	-0.349	-1.220	-0.888
H7	0.523	1.114	-0.879
H8	0.523	1.114	0.879
H9	-1.522	2.270	0.000
H10	-1.989	0.814	-0.884
H11	-1.989	0.814	0.884

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5134	2.5211	1.3831	1.0967	1.0967	2.1310	2.1310	3.4715	2.7947	2.7947
C2	1.5134		1.5246	2.3752	2.1644	2.1644	1.0954	1.0954	2.1708	2.1781	2.1781
C3	2.5211	1.5246		3.7312	2.7869	2.7869	2.1652	2.1652	1.0930	1.0951	1.0951
F4	1.3831	2.3752	3.7312		2.0157	2.0157	2.6046	2.6046	4.5384	4.0662	4.0662
H5	1.0967	2.1644	2.7869	2.0157		1.7769	3.0551	2.4919	3.7876	3.1574	2.6130
H6	1.0967	2.1644	2.7869	2.0157	1.7769		2.4919	3.0551	3.7876	2.6130	3.1574
H7	2.1310	1.0954	2.1652	2.6046	3.0551	2.4919		1.7583	2.5084	2.5294	3.0833
H8	2.1310	1.0954	2.1652	2.6046	2.4919	3.0551	1.7583		2.5084	3.0833	2.5294
H9	3.4715	2.1708	1.0930	4.5384	3.7876	3.7876	2.5084	2.5084		1.7654	1.7654
H10	2.7947	2.1781	1.0951	4.0662	3.1574	2.6130	2.5294	3.0833	1.7654		1.7680
H11	2.7947	2.1781	1.0951	4.0662	2.6130	3.1574	3.0833	2.5294	1.7654	1.7680

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	112.170	C1	C2	H7	108.479
C1	C2	H8	108.479	C2	C1	F4	110.091
C2	C1	H5	111.030	C2	C1	H6	111.030
C2	C3	H9	110.979	C2	C3	H10	111.442
C2	C3	H11	111.442	C3	C2	H7	110.393
C3	C2	H8	110.393	F4	C1	H5	108.193
F4	C1	H6	108.193	H5	C1	H6	108.203
H7	C2	H8	106.747	H9	C3	H10	107.569
H9	C3	H11	107.569	H10	C3	H11	107.646

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.024
2	C	-0.362
3	C	-0.536
4	F	-0.323
5	H	0.151
6	H	0.151
7	H	0.181
8	H	0.181
9	H	0.184
10	H	0.174
11	H	0.174

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

	x	y	z	Total
	-1.618	0.734	0.000	1.777
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.548	2.016	0.000
y	2.016	-25.443	0.000
z	0.000	0.000	-24.295

Traceless
	x	y	z
x	-2.679	2.016	0.000
y	2.016	0.479	0.000
z	0.000	0.000	2.200

Polar
3z²-r²	4.401
x²-y²	-2.105
xy	2.016
xz	0.000
yz	0.000

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

	x	y	z
x	5.057	-0.224	0.000
y	-0.224	5.059	0.000
z	0.000	0.000	4.708

<r²> (average value of r²) Å²

<r²>	102.798
(<r²>)^1/2	10.139

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at mPW1PW91/6-31G*

	hartrees
Energy at 0K	-218.317648
Energy at 298.15K
HF Energy	-218.317648
Nuclear repulsion energy	130.713198

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 mPW1PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3173	3009	22.70
2	A	3155	2992	42.56
3	A	3125	2963	49.97
4	A	3113	2952	26.85
5	A	3079	2920	19.18
6	A	3075	2916	23.51
7	A	3066	2908	39.71
8	A	1553	1473	0.71
9	A	1543	1463	8.91
10	A	1530	1451	7.74
11	A	1510	1432	2.42
12	A	1460	1384	15.96
13	A	1441	1367	6.73
14	A	1404	1331	0.68
15	A	1325	1257	1.20
16	A	1293	1227	0.94
17	A	1198	1137	1.44
18	A	1149	1090	24.02
19	A	1120	1062	39.79
20	A	1010	958	35.10
21	A	936	888	3.35
22	A	897	850	3.66
23	A	782	742	0.67
24	A	485	460	3.15
25	A	318	301	1.16
26	A	225	213	1.80
27	A	146	139	2.21

Unscaled Zero Point Vibrational Energy (zpe) 21555.5 cm^-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 20441.1 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 mPW1PW91/6-31G*

A	B	C
0.48250	0.17260	0.14472

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

Geometric Data calculated at mPW1PW91/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.802	0.512	0.291
C2	-0.593	0.662	-0.277
C3	-1.517	-0.484	0.118
F4	1.377	-0.662	-0.170
H5	1.447	1.345	-0.010
H6	0.778	0.466	1.387
H7	-0.519	0.726	-1.368
H8	-0.999	1.621	0.068
H9	-2.507	-0.369	-0.332
H10	-1.101	-1.439	-0.212
H11	-1.646	-0.531	1.204

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5135	2.5292	1.3859	1.0957	1.0968	2.1315	2.1268	3.4799	2.7714	2.8132
C2	1.5135		1.5237	2.3760	2.1676	2.1647	1.0959	1.0970	2.1743	2.1627	2.1743
C3	2.5292	1.5237		2.9135	3.4847	2.7893	2.1609	2.1679	1.0934	1.0927	1.0953
F4	1.3859	2.3760	2.9135		2.0145	2.0133	2.6378	3.3036	3.8980	2.5978	3.3232
H5	1.0957	2.1676	3.4847	2.0145		1.7798	2.4683	2.4626	4.3209	3.7796	3.8157
H6	1.0968	2.1647	2.7893	2.0133	1.7798		3.0561	2.4963	3.8004	3.1176	2.6279
H7	2.1315	1.0959	2.1609	2.6378	2.4683	3.0561		1.7590	2.4950	2.5232	3.0778
H8	2.1268	1.0970	2.1679	3.3036	2.4626	2.4963	1.7590		2.5282	3.0744	2.5185
H9	3.4799	2.1743	1.0934	3.8980	4.3209	3.8004	2.4950	2.5282		1.7704	1.7688
H10	2.7714	2.1627	1.0927	2.5978	3.7796	3.1176	2.5232	3.0744	1.7704		1.7681
H11	2.8132	2.1743	1.0953	3.3232	3.8157	2.6279	3.0778	2.5185	1.7688	1.7681

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	112.760	C1	C2	H7	108.485
C1	C2	H8	108.062	C2	C1	F4	109.991
C2	C1	H5	111.351	C2	C1	H6	111.052
C2	C3	H9	111.297	C2	C3	H10	110.413
C2	C3	H11	111.180	C3	C2	H7	110.079
C3	C2	H8	110.572	F4	C1	H5	107.971
F4	C1	H6	107.814	H5	C1	H6	108.540
H7	C2	H8	106.666	H9	C3	H10	108.161
H9	C3	H11	107.836	H10	C3	H11	107.819

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.016
2	C	-0.360
3	C	-0.522
4	F	-0.322
5	H	0.156
6	H	0.152
7	H	0.181
8	H	0.166
9	H	0.175
10	H	0.191
11	H	0.168

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

	x	y	z	Total
	-0.867	1.351	0.419	1.659
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.359	1.591	0.586
y	1.591	-24.946	0.052
z	0.586	0.052	-24.402

Traceless
	x	y	z
x	-1.685	1.591	0.586
y	1.591	0.434	0.052
z	0.586	0.052	1.251

Polar
3z²-r²	2.501
x²-y²	-1.413
xy	1.591
xz	0.586
yz	0.052

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

	x	y	z
x	5.209	0.223	0.035
y	0.223	4.861	-0.025
z	0.035	-0.025	4.758

<r²> (average value of r²) Å²

<r²>	90.705
(<r²>)^1/2	9.524

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

using model chemistry: mPW1PW91/6-31G*

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: mPW1PW91/6-31G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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