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 B3PW91/3-21G

	hartrees
Energy at 0K	-217.112695
Energy at 298.15K	-217.120562
HF Energy	-217.112695
Nuclear repulsion energy	127.063483

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	3014	22.83
2	A'	3077	2958	23.13
3	A'	3054	2936	20.02
4	A'	3037	2919	31.20
5	A'	1581	1519	2.67
6	A'	1563	1502	7.53
7	A'	1550	1490	2.70
8	A'	1467	1410	21.49
9	A'	1444	1388	2.16
10	A'	1364	1311	0.02
11	A'	1155	1110	1.05
12	A'	1078	1036	56.10
13	A'	1034	994	1.87
14	A'	912	877	14.18
15	A'	441	423	5.02
16	A'	257	247	3.98
17	A"	3137	3015	57.65
18	A"	3109	2988	0.01
19	A"	3074	2955	30.65
20	A"	1564	1503	12.29
21	A"	1360	1307	0.80
22	A"	1296	1246	0.03
23	A"	1206	1159	0.15
24	A"	934	897	2.62
25	A"	794	763	4.80
26	A"	240	231	0.00
27	A"	139	134	3.09

Unscaled Zero Point Vibrational Energy (zpe) 21500.4 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 20666.2 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 B3PW91/3-21G

A	B	C
0.89441	0.12326	0.11540

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

Geometric Data calculated at B3PW91/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.117	-0.785	0.000
C2	0.000	0.734	0.000
C3	-1.472	1.173	0.000
F4	1.487	-1.159	0.000
H5	-0.373	-1.200	0.891
H6	-0.373	-1.200	-0.891
H7	0.517	1.125	-0.885
H8	0.517	1.125	0.885
H9	-1.552	2.265	0.000
H10	-1.993	0.794	-0.889
H11	-1.993	0.794	0.889

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5228	2.5209	1.4204	1.0982	1.0982	2.1420	2.1420	3.4762	2.7808	2.7808
C2	1.5228		1.5360	2.4069	2.1614	2.1614	1.0966	1.0966	2.1801	2.1827	2.1827
C3	2.5209	1.5360		3.7671	2.7621	2.7621	2.1771	2.1771	1.0953	1.0973	1.0973
F4	1.4204	2.4069	3.7671		2.0629	2.0629	2.6342	2.6342	4.5778	4.0881	4.0881
H5	1.0982	2.1614	2.7621	2.0629		1.7814	3.0574	2.4892	3.7667	3.1251	2.5690
H6	1.0982	2.1614	2.7621	2.0629	1.7814		2.4892	3.0574	3.7667	2.5690	3.1251
H7	2.1420	1.0966	2.1771	2.6342	3.0574	2.4892		1.7694	2.5222	2.5309	3.0904
H8	2.1420	1.0966	2.1771	2.6342	2.4892	3.0574	1.7694		2.5222	3.0904	2.5309
H9	3.4762	2.1801	1.0953	4.5778	3.7667	3.7667	2.5222	2.5222		1.7739	1.7739
H10	2.7808	2.1827	1.0973	4.0881	3.1251	2.5690	2.5309	3.0904	1.7739		1.7775
H11	2.7808	2.1827	1.0973	4.0881	2.5690	3.1251	3.0904	2.5309	1.7739	1.7775

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	110.999	C1	C2	H7	108.624
C1	C2	H8	108.624	C2	C1	F4	109.676
C2	C1	H5	110.052	C2	C1	H6	110.052
C2	C3	H9	110.780	C2	C3	H10	110.869
C2	C3	H11	110.869	C3	C2	H7	110.467
C3	C2	H8	110.467	F4	C1	H5	109.316
F4	C1	H6	109.316	H5	C1	H6	108.404
H7	C2	H8	107.564	H9	C3	H10	108.009
H9	C3	H11	108.009	H10	C3	H11	108.189

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.078
2	C	-0.495
3	C	-0.632
4	F	-0.307
5	H	0.200
6	H	0.200
7	H	0.231
8	H	0.231
9	H	0.225
10	H	0.213
11	H	0.213

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

	x	y	z	Total
	-1.780	0.761	0.000	1.936
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.844	2.207	0.000
y	2.207	-25.586	0.000
z	0.000	0.000	-24.419

Traceless
	x	y	z
x	-2.842	2.207	0.000
y	2.207	0.546	0.000
z	0.000	0.000	2.296

Polar
3z²-r²	4.592
x²-y²	-2.259
xy	2.207
xz	0.000
yz	0.000

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

	x	y	z
x	4.807	-0.232	0.000
y	-0.232	4.692	0.000
z	0.000	0.000	4.388

<r²> (average value of r²) Å²

<r²>	104.146
(<r²>)^1/2	10.205

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B3PW91/3-21G

	hartrees
Energy at 0K	-217.113682
Energy at 298.15K
HF Energy	-217.113682
Nuclear repulsion energy	130.173220

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	3037	14.63
2	A	3136	3015	40.45
3	A	3113	2992	13.22
4	A	3092	2972	51.14
5	A	3068	2949	5.95
6	A	3062	2943	17.77
7	A	3045	2927	41.91
8	A	1575	1514	4.54
9	A	1573	1512	7.75
10	A	1553	1493	9.18
11	A	1533	1474	5.15
12	A	1460	1403	10.51
13	A	1437	1381	13.90
14	A	1412	1357	0.56
15	A	1337	1285	0.60
16	A	1292	1241	0.21
17	A	1194	1147	0.44
18	A	1139	1095	9.03
19	A	1087	1045	25.53
20	A	1005	966	29.53
21	A	955	918	6.89
22	A	883	849	4.41
23	A	794	764	2.28
24	A	485	466	2.21
25	A	313	301	2.16
26	A	245	235	3.36
27	A	162	156	2.88

Unscaled Zero Point Vibrational Energy (zpe) 21553.2 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 20717.0 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 B3PW91/3-21G

A	B	C
0.45238	0.17950	0.14623

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

Geometric Data calculated at B3PW91/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.800	0.549	0.280
C2	-0.613	0.696	-0.273
C3	-1.470	-0.517	0.122
F4	1.344	-0.690	-0.166
H5	1.445	1.367	-0.064
H6	0.778	0.552	1.377
H7	-0.558	0.768	-1.366
H8	-1.047	1.629	0.106
H9	-2.448	-0.496	-0.369
H10	-0.937	-1.426	-0.175
H11	-1.625	-0.547	1.208

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5244	2.5128	1.4250	1.0970	1.0977	2.1452	2.1466	3.4731	2.6692	2.8183
C2	1.5244		1.5366	2.4004	2.1754	2.1629	1.0971	1.0971	2.1897	2.1482	2.1817
C3	2.5128	1.5366		2.8335	3.4762	2.7872	2.1678	2.1882	1.0950	1.0941	1.0972
F4	1.4250	2.4004	2.8335		2.0626	2.0599	2.6808	3.3422	3.8023	2.3965	3.2742
H5	1.0970	2.1754	3.4762	2.0626		1.7852	2.4638	2.5117	4.3269	3.6728	3.8348
H6	1.0977	2.1629	2.7872	2.0599	1.7852		3.0591	2.4713	3.8146	3.0428	2.6470
H7	2.1452	1.0971	2.1678	2.6808	2.4638	3.0591		1.7740	2.4826	2.5253	3.0812
H8	2.1466	1.0971	2.1882	3.3422	2.5117	2.4713	1.7740		2.5892	3.0700	2.5068
H9	3.4731	2.1897	1.0950	3.8023	4.3269	3.8146	2.4826	2.5892		1.7850	1.7797
H10	2.6692	2.1482	1.0941	2.3965	3.6728	3.0428	2.5253	3.0700	1.7850		1.7771
H11	2.8183	2.1817	1.0972	3.2742	3.8348	2.6470	3.0812	2.5068	1.7797	1.7771

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	110.351	C1	C2	H7	108.737
C1	C2	H8	108.847	C2	C1	F4	108.902
C2	C1	H5	111.122	C2	C1	H6	110.084
C2	C3	H9	111.526	C2	C3	H10	108.313
C2	C3	H11	110.751	C3	C2	H7	109.666
C3	C2	H8	111.272	F4	C1	H5	109.048
F4	C1	H6	108.789	H5	C1	H6	108.857
H7	C2	H8	107.898	H9	C3	H10	109.258
H9	C3	H11	108.551	H10	C3	H11	108.382

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.088
2	C	-0.496
3	C	-0.617
4	F	-0.302
5	H	0.206
6	H	0.203
7	H	0.231
8	H	0.214
9	H	0.212
10	H	0.232
11	H	0.206

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

	x	y	z	Total
	-0.788	1.509	0.451	1.761
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.433	1.844	0.602
y	1.844	-25.099	0.064
z	0.602	0.064	-24.482

Traceless
	x	y	z
x	-1.642	1.844	0.602
y	1.844	0.358	0.064
z	0.602	0.064	1.284

Polar
3z²-r²	2.569
x²-y²	-1.333
xy	1.844
xz	0.602
yz	0.064

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

	x	y	z
x	4.836	0.216	0.015
y	0.216	4.594	0.004
z	0.015	0.004	4.439

<r²> (average value of r²) Å²

<r²>	90.008
(<r²>)^1/2	9.487

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

using model chemistry: B3PW91/3-21G

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: B3PW91/3-21G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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