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 B3LYP/6-31G**

	hartrees
Energy at 0K	-218.380261
Energy at 298.15K	-218.388088
HF Energy	-218.380261
Nuclear repulsion energy	127.692313

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 B3LYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3123	3001	29.56
2	A'	3051	2931	42.05
3	A'	3043	2923	17.59
4	A'	3023	2904	33.72
5	A'	1539	1478	2.04
6	A'	1523	1463	3.61
7	A'	1509	1449	0.45
8	A'	1447	1391	18.02
9	A'	1429	1373	0.42
10	A'	1341	1289	2.92
11	A'	1143	1098	3.50
12	A'	1081	1039	93.24
13	A'	1040	999	5.23
14	A'	904	868	8.41
15	A'	450	432	5.67
16	A'	267	256	2.92
17	A"	3113	2991	75.13
18	A"	3089	2968	10.48
19	A"	3062	2942	22.26
20	A"	1516	1457	6.27
21	A"	1322	1270	0.16
22	A"	1276	1226	0.30
23	A"	1203	1156	1.31
24	A"	900	864	1.86
25	A"	772	741	1.84
26	A"	236	227	0.00
27	A"	130	125	2.64

Unscaled Zero Point Vibrational Energy (zpe) 21263.9 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 20430.4 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 B3LYP/6-31G**

A	B	C
0.90807	0.12397	0.11620

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.123	-0.791	0.000
C2	0.000	0.723	0.000
C3	-1.459	1.189	0.000
F4	1.465	-1.160	0.000
H5	-0.353	-1.225	0.889
H6	-0.353	-1.225	-0.889
H7	0.525	1.114	-0.880
H8	0.525	1.114	0.880
H9	-1.521	2.281	0.000
H10	-1.995	0.827	-0.884
H11	-1.995	0.827	0.884

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5194	2.5343	1.3923	1.0983	1.0983	2.1367	2.1367	3.4842	2.8084	2.8084
C2	1.5194		1.5316	2.3864	2.1711	2.1711	1.0963	1.0963	2.1772	2.1851	2.1851
C3	2.5343	1.5316		3.7510	2.8006	2.8006	2.1714	2.1714	1.0937	1.0958	1.0958
F4	1.3923	2.3864	3.7510		2.0252	2.0252	2.6137	2.6137	4.5563	4.0874	4.0874
H5	1.0983	2.1711	2.8006	2.0252		1.7790	3.0617	2.4988	3.8013	3.1712	2.6287
H6	1.0983	2.1711	2.8006	2.0252	1.7790		2.4988	3.0617	3.8013	2.6287	3.1712
H7	2.1367	1.0963	2.1714	2.6137	3.0617	2.4988		1.7595	2.5141	2.5364	3.0895
H8	2.1367	1.0963	2.1714	2.6137	2.4988	3.0617	1.7595		2.5141	3.0895	2.5364
H9	3.4842	2.1772	1.0937	4.5563	3.8013	3.8013	2.5141	2.5141		1.7665	1.7665
H10	2.8084	2.1851	1.0958	4.0874	3.1712	2.6287	2.5364	3.0895	1.7665		1.7688
H11	2.8084	2.1851	1.0958	4.0874	2.6287	3.1712	3.0895	2.5364	1.7665	1.7688

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	112.327	C1	C2	H7	108.459
C1	C2	H8	108.459	C2	C1	F4	110.009
C2	C1	H5	111.051	C2	C1	H6	111.051
C2	C3	H9	110.954	C2	C3	H10	111.461
C2	C3	H11	111.461	C3	C2	H7	110.337
C3	C2	H8	110.337	F4	C1	H5	108.231
F4	C1	H6	108.231	H5	C1	H6	108.170
H7	C2	H8	106.736	H9	C3	H10	107.573
H9	C3	H11	107.573	H10	C3	H11	107.625

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.148
2	C	-0.214
3	C	-0.332
4	F	-0.326
5	H	0.087
6	H	0.087
7	H	0.111
8	H	0.111
9	H	0.114
10	H	0.108
11	H	0.108

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

	x	y	z	Total
	-1.607	0.734	0.000	1.767
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.670	1.981	0.000
y	1.981	-25.598	0.000
z	0.000	0.000	-24.516

Traceless
	x	y	z
x	-2.613	1.981	0.000
y	1.981	0.495	0.000
z	0.000	0.000	2.117

Polar
3z²-r²	4.235
x²-y²	-2.072
xy	1.981
xz	0.000
yz	0.000

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

	x	y	z
x	5.178	-0.252	0.000
y	-0.252	5.177	0.000
z	0.000	0.000	4.790

<r²> (average value of r²) Å²

<r²>	103.699
(<r²>)^1/2	10.183

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B3LYP/6-31G**

	hartrees
Energy at 0K	-218.380846
Energy at 298.15K
HF Energy	-218.380846
Nuclear repulsion energy	130.195800

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 B3LYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3135	3012	24.85
2	A	3116	2994	46.01
3	A	3084	2963	51.32
4	A	3072	2952	30.21
5	A	3047	2927	21.00
6	A	3039	2920	20.70
7	A	3028	2909	40.04
8	A	1531	1471	0.48
9	A	1525	1465	6.72
10	A	1510	1451	5.95
11	A	1492	1434	1.53
12	A	1443	1386	15.05
13	A	1422	1366	5.22
14	A	1390	1336	1.18
15	A	1310	1259	0.87
16	A	1279	1229	0.88
17	A	1186	1140	1.51
18	A	1131	1086	15.14
19	A	1091	1048	43.10
20	A	991	952	37.55
21	A	927	891	3.46
22	A	877	843	3.53
23	A	776	745	0.50
24	A	481	463	3.24
25	A	316	304	1.18
26	A	221	213	1.81
27	A	146	140	2.25

Unscaled Zero Point Vibrational Energy (zpe) 21282.1 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 20447.9 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 B3LYP/6-31G**

A	B	C
0.47766	0.17135	0.14347

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.805	0.517	0.291
C2	-0.596	0.665	-0.278
C3	-1.523	-0.487	0.119
F4	1.382	-0.667	-0.169
H5	1.451	1.350	-0.014
H6	0.784	0.476	1.389
H7	-0.522	0.729	-1.370
H8	-1.002	1.625	0.066
H9	-2.512	-0.376	-0.336
H10	-1.102	-1.442	-0.206
H11	-1.656	-0.531	1.206

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5192	2.5410	1.3959	1.0970	1.0982	2.1369	2.1317	3.4917	2.7787	2.8272
C2	1.5192		1.5307	2.3873	2.1740	2.1716	1.0968	1.0980	2.1812	2.1679	2.1810
C3	2.5410	1.5307		2.9250	3.4975	2.8033	2.1674	2.1753	1.0940	1.0932	1.0960
F4	1.3959	2.3873	2.9250		2.0247	2.0229	2.6491	3.3161	3.9084	2.6023	3.3379
H5	1.0970	2.1740	3.4975	2.0247		1.7820	2.4731	2.4695	4.3338	3.7877	3.8312
H6	1.0982	2.1716	2.8033	2.0229	1.7820		3.0627	2.5016	3.8156	3.1265	2.6458
H7	2.1369	1.0968	2.1674	2.6491	2.4731	3.0627		1.7601	2.5001	2.5308	3.0841
H8	2.1317	1.0980	2.1753	3.3161	2.4695	2.5016	1.7601		2.5383	3.0804	2.5247
H9	3.4917	2.1812	1.0940	3.9084	4.3338	3.8156	2.5001	2.5383		1.7721	1.7700
H10	2.7787	2.1679	1.0932	2.6023	3.7877	3.1265	2.5308	3.0804	1.7721		1.7689
H11	2.8272	2.1810	1.0960	3.3379	3.8312	2.6458	3.0841	2.5247	1.7700	1.7689

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	112.844	C1	C2	H7	108.467
C1	C2	H8	107.997	C2	C1	F4	109.885
C2	C1	H5	111.374	C2	C1	H6	111.105
C2	C3	H9	111.323	C2	C3	H10	110.308
C2	C3	H11	111.184	C3	C2	H7	110.059
C3	C2	H8	110.613	F4	C1	H5	108.021
F4	C1	H6	107.805	H5	C1	H6	108.529
H7	C2	H8	106.634	H9	C3	H10	108.239
H9	C3	H11	107.849	H10	C3	H11	107.807

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.142
2	C	-0.211
3	C	-0.319
4	F	-0.325
5	H	0.089
6	H	0.087
7	H	0.111
8	H	0.095
9	H	0.104
10	H	0.124
11	H	0.102

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

	x	y	z	Total
	-0.862	1.332	0.412	1.640
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.503	1.600	0.586
y	1.600	-25.136	0.036
z	0.586	0.036	-24.606

Traceless
	x	y	z
x	-1.632	1.600	0.586
y	1.600	0.418	0.036
z	0.586	0.036	1.213

Polar
3z²-r²	2.427
x²-y²	-1.367
xy	1.600
xz	0.586
yz	0.036

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

	x	y	z
x	5.338	0.230	0.037
y	0.230	4.972	-0.021
z	0.037	-0.021	4.844

<r²> (average value of r²) Å²

<r²>	91.408
(<r²>)^1/2	9.561

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

using model chemistry: B3LYP/6-31G**

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: B3LYP/6-31G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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