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 wB97X-D/6-31G(2df,p)

	hartrees
Energy at 0K	-218.323027
Energy at 298.15K	-218.330892
HF Energy	-218.323027
Nuclear repulsion energy

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 wB97X-D/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3147	3147	25.67
2	A'	3072	3072	29.00
3	A'	3056	3056	23.73
4	A'	3029	3029	37.35
5	A'	1537	1537	2.80
6	A'	1516	1516	4.22
7	A'	1503	1503	0.63
8	A'	1458	1458	16.12
9	A'	1420	1420	1.48
10	A'	1342	1342	1.04
11	A'	1148	1148	8.49
12	A'	1112	1112	92.53
13	A'	1055	1055	2.77
14	A'	909	909	7.96
15	A'	458	458	5.37
16	A'	275	275	2.59
17	A"	3137	3137	63.89
18	A"	3115	3115	3.02
19	A"	3075	3075	29.56
20	A"	1502	1502	7.04
21	A"	1330	1330	0.02
22	A"	1287	1287	0.73
23	A"	1210	1210	1.10
24	A"	902	902	1.68
25	A"	774	774	1.74
26	A"	222	222	0.01
27	A"	141	141	2.59

Unscaled Zero Point Vibrational Energy (zpe) 21365.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21365.9 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 wB97X-D/6-31G(2df,p)

A	B	C
0.90977	0.12560	0.11765

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

Geometric Data calculated at wB97X-D/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.137	-0.781	0.000
C2	0.000	0.730	0.000
C3	-1.466	1.159	0.000
F4	1.462	-1.143	0.000
H5	-0.340	-1.214	0.889
H6	-0.340	-1.214	-0.889
H7	0.514	1.129	-0.880
H8	0.514	1.129	0.880
H9	-1.556	2.248	0.000
H10	-1.989	0.781	-0.884
H11	-1.989	0.781	0.884

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5172	2.5172	1.3736	1.0979	1.0979	2.1370	2.1370	3.4706	2.7830	2.7830
C2	1.5172		1.5276	2.3759	2.1646	2.1646	1.0949	1.0949	2.1742	2.1776	2.1776
C3	2.5172	1.5276		3.7250	2.7736	2.7736	2.1671	2.1671	1.0926	1.0950	1.0950
F4	1.3736	2.3759	3.7250		2.0109	2.0109	2.6147	2.6147	4.5398	4.0493	4.0493
H5	1.0979	2.1646	2.7736	2.0109		1.7775	3.0581	2.4944	3.7761	3.1378	2.5888
H6	1.0979	2.1646	2.7736	2.0109	1.7775		2.4944	3.0581	3.7761	2.5888	3.1378
H7	2.1370	1.0949	2.1671	2.6147	3.0581	2.4944		1.7609	2.5124	2.5273	3.0825
H8	2.1370	1.0949	2.1671	2.6147	2.4944	3.0581	1.7609		2.5124	3.0825	2.5273
H9	3.4706	2.1742	1.0926	4.5398	3.7761	3.7761	2.5124	2.5124		1.7670	1.7670
H10	2.7830	2.1776	1.0950	4.0493	3.1378	2.5888	2.5273	3.0825	1.7670		1.7686
H11	2.7830	2.1776	1.0950	4.0493	2.5888	3.1378	3.0825	2.5273	1.7670	1.7686

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	111.524	C1	C2	H7	108.717
C1	C2	H8	108.717	C2	C1	F4	110.451
C2	C1	H5	110.710	C2	C1	H6	110.710
C2	C3	H9	111.059	C2	C3	H10	111.190
C2	C3	H11	111.190	C3	C2	H7	110.354
C3	C2	H8	110.354	F4	C1	H5	108.394
F4	C1	H6	108.394	H5	C1	H6	108.095
H7	C2	H8	107.047	H9	C3	H10	107.756
H9	C3	H11	107.756	H10	C3	H11	107.725

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.046
2	C	-0.252
3	C	-0.438
4	F	-0.177
5	H	0.114
6	H	0.114
7	H	0.133
8	H	0.133
9	H	0.145
10	H	0.138
11	H	0.138

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

	x	y	z	Total
	-1.551	0.715	0.000	1.708
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.611	1.971	0.000
y	1.971	-25.374	0.000
z	0.000	0.000	-24.197

Traceless
	x	y	z
x	-2.826	1.971	0.000
y	1.971	0.530	0.000
z	0.000	0.000	2.296

Polar
3z²-r²	4.592
x²-y²	-2.237
xy	1.971
xz	0.000
yz	0.000

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

	x	y	z
x	5.368	-0.265	0.000
y	-0.265	5.349	0.000
z	0.000	0.000	4.941

<r²> (average value of r²) Å²

<r²>	102.563
(<r²>)^1/2	10.127

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at wB97X-D/6-31G(2df,p)

	hartrees
Energy at 0K	-218.323397
Energy at 298.15K
HF Energy	-218.323397
Nuclear repulsion energy	130.742944

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 wB97X-D/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3151	3151	22.40
2	A	3134	3134	39.62
3	A	3102	3102	25.87
4	A	3085	3085	47.23
5	A	3056	3056	17.69
6	A	3053	3053	19.10
7	A	3031	3031	43.68
8	A	1523	1523	1.70
9	A	1512	1512	7.09
10	A	1506	1506	5.95
11	A	1481	1481	2.22
12	A	1438	1438	12.48
13	A	1419	1419	5.15
14	A	1384	1384	0.55
15	A	1310	1310	1.43
16	A	1283	1283	1.37
17	A	1189	1189	1.45
18	A	1144	1144	31.71
19	A	1111	1111	34.59
20	A	1005	1005	30.31
21	A	928	928	2.90
22	A	887	887	3.13
23	A	776	776	0.52
24	A	487	487	3.00
25	A	322	322	0.89
26	A	233	233	1.67
27	A	143	143	2.03

Unscaled Zero Point Vibrational Energy (zpe) 21345.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21345.4 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 wB97X-D/6-31G(2df,p)

A	B	C
0.48544	0.17173	0.14452

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

Geometric Data calculated at wB97X-D/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.804	0.503	0.294
C2	-0.592	0.662	-0.279
C3	-1.523	-0.482	0.117
F4	1.380	-0.657	-0.172
H5	1.447	1.344	0.007
H6	0.770	0.449	1.390
H7	-0.517	0.731	-1.370
H8	-0.991	1.620	0.073
H9	-2.513	-0.357	-0.328
H10	-1.115	-1.439	-0.219
H11	-1.644	-0.531	1.204

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5173	2.5332	1.3764	1.0966	1.0982	2.1366	2.1264	3.4829	2.7777	2.8100
C2	1.5173		1.5271	2.3748	2.1690	2.1644	1.0955	1.0966	2.1750	2.1653	2.1752
C3	2.5332	1.5271		2.9226	3.4881	2.7825	2.1662	2.1689	1.0929	1.0927	1.0951
F4	1.3764	2.3748	2.9226		2.0101	2.0088	2.6381	3.2971	3.9080	2.6151	3.3256
H5	1.0966	2.1690	3.4881	2.0101		1.7814	2.4759	2.4551	4.3229	3.7891	3.8090
H6	1.0982	2.1644	2.7825	2.0088	1.7814		3.0581	2.4916	3.7916	3.1146	2.6121
H7	2.1366	1.0955	2.1662	2.6381	2.4759	3.0581		1.7604	2.5002	2.5273	3.0804
H8	2.1264	1.0966	2.1689	3.2971	2.4551	2.4916	1.7604		2.5267	3.0752	2.5169
H9	3.4829	2.1750	1.0929	3.9080	4.3229	3.7916	2.5002	2.5267		1.7713	1.7700
H10	2.7777	2.1653	1.0927	2.6151	3.7891	3.1146	2.5273	3.0752	1.7713		1.7688
H11	2.8100	2.1752	1.0951	3.3256	3.8090	2.6121	3.0804	2.5169	1.7700	1.7688

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	112.624	C1	C2	H7	108.641
C1	C2	H8	107.791	C2	C1	F4	110.211
C2	C1	H5	111.127	C2	C1	H6	110.669
C2	C3	H9	111.144	C2	C3	H10	110.389
C2	C3	H11	111.032	C3	C2	H7	110.293
C3	C2	H8	110.439	F4	C1	H5	108.213
F4	C1	H6	108.013	H5	C1	H6	108.511
H7	C2	H8	106.848	H9	C3	H10	108.276
H9	C3	H11	107.983	H10	C3	H11	107.897

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.051
2	C	-0.252
3	C	-0.424
4	F	-0.182
5	H	0.119
6	H	0.113
7	H	0.133
8	H	0.122
9	H	0.136
10	H	0.154
11	H	0.132

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

	x	y	z	Total
	-0.849	1.286	0.404	1.593
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.316	1.541	0.583
y	1.541	-25.005	0.003
z	0.583	0.003	-24.347

Traceless
	x	y	z
x	-1.640	1.541	0.583
y	1.541	0.327	0.003
z	0.583	0.003	1.313

Polar
3z²-r²	2.627
x²-y²	-1.312
xy	1.541
xz	0.583
yz	0.003

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

	x	y	z
x	5.539	0.233	0.042
y	0.233	5.130	-0.032
z	0.042	-0.032	4.998

<r²> (average value of r²) Å²

<r²>	90.819
(<r²>)^1/2	9.530

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

using model chemistry: wB97X-D/6-31G(2df,p)

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: wB97X-D/6-31G(2df,p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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