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 HF/aug-cc-pVDZ

	hartrees
Energy at 0K	-217.142611
Energy at 298.15K	-217.150645
HF Energy	-217.142611
Nuclear repulsion energy	128.353614

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 HF/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3242	2952	49.52
2	A'	3205	2918	50.17
3	A'	3184	2899	21.54
4	A'	3164	2881	30.00
5	A'	1621	1476	2.41
6	A'	1611	1467	5.02
7	A'	1590	1448	1.27
8	A'	1548	1410	11.23
9	A'	1521	1385	3.38
10	A'	1435	1306	2.24
11	A'	1217	1108	1.68
12	A'	1143	1041	117.45
13	A'	1098	1000	36.12
14	A'	958	873	7.41
15	A'	478	436	7.77
16	A'	292	265	4.37
17	A"	3262	2970	93.40
18	A"	3230	2942	28.22
19	A"	3210	2923	1.43
20	A"	1594	1452	5.87
21	A"	1413	1287	0.01
22	A"	1365	1243	1.11
23	A"	1283	1168	2.17
24	A"	953	867	1.14
25	A"	810	737	1.08
26	A"	246	224	0.01
27	A"	138	125	4.07

Unscaled Zero Point Vibrational Energy (zpe) 22405.1 cm^-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 20402.1 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 HF/aug-cc-pVDZ

A	B	C
0.91462	0.12531	0.11745

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

Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.126	-0.785	0.000
C2	0.000	0.724	0.000
C3	-1.461	1.173	0.000
F4	1.459	-1.148	0.000
H5	-0.326	-1.227	0.887
H6	-0.326	-1.227	-0.887
H7	0.515	1.118	-0.878
H8	0.515	1.118	0.878
H9	-1.527	2.261	0.000
H10	-1.989	0.808	-0.883
H11	-1.989	0.808	0.883

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5138	2.5205	1.3817	1.0895	1.0895	2.1308	2.1308	3.4657	2.7917	2.7917
C2	1.5138		1.5283	2.3735	2.1676	2.1676	1.0911	1.0911	2.1670	2.1780	2.1780
C3	2.5205	1.5283		3.7304	2.7994	2.7994	2.1622	2.1622	1.0896	1.0917	1.0917
F4	1.3817	2.3735	3.7304		1.9951	1.9951	2.6070	2.6070	4.5323	4.0621	4.0621
H5	1.0895	2.1676	2.7994	1.9951		1.7741	3.0526	2.4907	3.7943	3.1689	2.6287
H6	1.0895	2.1676	2.7994	1.9951	1.7741		2.4907	3.0526	3.7943	2.6287	3.1689
H7	2.1308	1.0911	2.1622	2.6070	3.0526	2.4907		1.7557	2.4995	2.5229	3.0764
H8	2.1308	1.0911	2.1622	2.6070	2.4907	3.0526	1.7557		2.4995	3.0764	2.5229
H9	3.4657	2.1670	1.0896	4.5323	3.7943	3.7943	2.4995	2.4995		1.7613	1.7613
H10	2.7917	2.1780	1.0917	4.0621	3.1689	2.6287	2.5229	3.0764	1.7613		1.7654
H11	2.7917	2.1780	1.0917	4.0621	2.6287	3.1689	3.0764	2.5229	1.7613	1.7654

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	111.899	C1	C2	H7	108.681
C1	C2	H8	108.681	C2	C1	F4	110.030
C2	C1	H5	111.708	C2	C1	H6	111.708
C2	C3	H9	110.621	C2	C3	H10	111.376
C2	C3	H11	111.376	C3	C2	H7	110.153
C3	C2	H8	110.153	F4	C1	H5	107.084
F4	C1	H6	107.084	H5	C1	H6	109.015
H7	C2	H8	107.139	H9	C3	H10	107.699
H9	C3	H11	107.699	H10	C3	H11	107.905

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.038
2	C	-0.099
3	C	0.371
4	F	-0.623
5	H	-0.172
6	H	-0.172
7	H	-0.065
8	H	-0.065
9	H	-0.090
10	H	-0.062
11	H	-0.062

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

	x	y	z	Total
	-1.977	0.859	0.000	2.156
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.192	2.553	0.000
y	2.553	-26.139	0.000
z	0.000	0.000	-24.683

Traceless
	x	y	z
x	-3.782	2.553	0.000
y	2.553	0.799	0.000
z	0.000	0.000	2.983

Polar
3z²-r²	5.965
x²-y²	-3.054
xy	2.553
xz	0.000
yz	0.000

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

	x	y	z
x	5.945	-0.343	0.000
y	-0.343	5.786	0.000
z	0.000	0.000	5.224

<r²> (average value of r²) Å²

<r²>	103.276
(<r²>)^1/2	10.162

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at HF/aug-cc-pVDZ

	hartrees
Energy at 0K	-217.142688
Energy at 298.15K
HF Energy	-217.142688
Nuclear repulsion energy	130.545232

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 HF/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3262	2970	62.61	58.70	0.58	0.73
2	A	3253	2962	43.26	35.92	0.75	0.86
3	A	3233	2944	70.01	41.55	0.67	0.80
4	A	3213	2926	38.20	115.16	0.10	0.19
5	A	3202	2915	11.12	163.12	0.32	0.48
6	A	3171	2887	14.38	205.83	0.04	0.08
7	A	3165	2882	43.57	35.55	0.27	0.42
8	A	1620	1475	1.32	2.15	0.75	0.86
9	A	1602	1458	8.89	1.22	0.74	0.85
10	A	1590	1448	5.91	6.08	0.75	0.85
11	A	1578	1437	1.35	7.41	0.72	0.84
12	A	1535	1398	11.95	0.94	0.08	0.14
13	A	1528	1392	2.50	0.71	0.67	0.80
14	A	1482	1349	1.28	0.70	0.61	0.76
15	A	1398	1273	1.75	5.60	0.63	0.77
16	A	1367	1245	2.19	2.44	0.73	0.85
17	A	1267	1153	1.91	1.21	0.10	0.19
18	A	1206	1098	18.74	2.13	0.64	0.78
19	A	1163	1059	60.68	4.50	0.64	0.78
20	A	1044	951	57.79	4.42	0.74	0.85
21	A	982	894	4.51	0.50	0.74	0.85
22	A	926	843	4.83	13.79	0.10	0.19
23	A	820	747	1.35	0.82	0.21	0.35
24	A	511	465	5.78	0.39	0.72	0.84
25	A	337	307	1.42	0.31	0.21	0.34
26	A	235	214	1.86	0.07	0.38	0.55
27	A	149	136	2.91	0.12	0.71	0.83

Unscaled Zero Point Vibrational Energy (zpe) 22418.2 cm^-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 20414.0 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 HF/aug-cc-pVDZ

A	B	C
0.49246	0.16853	0.14299

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

Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.800	0.504	0.300
C2	-0.589	0.649	-0.284
C3	-1.541	-0.476	0.118
F4	1.400	-0.651	-0.172
H5	1.442	1.335	0.014
H6	0.776	0.427	1.387
H7	-0.506	0.700	-1.371
H8	-0.983	1.612	0.051
H9	-2.525	-0.324	-0.327
H10	-1.165	-1.443	-0.213
H11	-1.667	-0.514	1.202

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5137	2.5444	1.3840	1.0884	1.0896	2.1299	2.1139	3.4834	2.8131	2.8171
C2	1.5137		1.5273	2.3786	2.1646	2.1684	1.0915	1.0933	2.1671	2.1705	2.1732
C3	2.5444	1.5273		2.9609	3.4914	2.7914	2.1614	2.1619	1.0903	1.0892	1.0920
F4	1.3840	2.3786	2.9609		1.9948	1.9948	2.6261	3.2937	3.9417	2.6851	3.3635
H5	1.0884	2.1646	3.4914	1.9948		1.7753	2.4734	2.4413	4.3136	3.8164	3.8074
H6	1.0896	2.1684	2.7914	1.9948	1.7753		3.0531	2.5060	3.7940	3.1337	2.6241
H7	2.1299	1.0915	2.1614	2.6261	2.4734	3.0531		1.7557	2.4930	2.5233	3.0730
H8	2.1139	1.0933	2.1619	3.2937	2.4413	2.5060	1.7557		2.5038	3.0714	2.5124
H9	3.4834	2.1671	1.0903	3.9417	4.3136	3.7940	2.4930	2.5038		1.7645	1.7638
H10	2.8131	2.1705	1.0892	2.6851	3.8164	3.1337	2.5233	3.0714	1.7645		1.7654
H11	2.8171	2.1732	1.0920	3.3635	3.8074	2.6241	3.0730	2.5124	1.7638	1.7654

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	113.585	C1	C2	H7	108.594
C1	C2	H8	107.260	C2	C1	F4	110.262
C2	C1	H5	111.535	C2	C1	H6	111.774
C2	C3	H9	110.653	C2	C3	H10	110.995
C2	C3	H11	111.040	C3	C2	H7	110.134
C3	C2	H8	110.066	F4	C1	H5	106.958
F4	C1	H6	106.894	H5	C1	H6	109.198
H7	C2	H8	106.950	H9	C3	H10	108.109
H9	C3	H11	107.849	H10	C3	H11	108.069

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.005
2	C	-0.059
3	C	0.347
4	F	-0.627
5	H	-0.152
6	H	-0.158
7	H	-0.106
8	H	-0.050
9	H	-0.077
10	H	-0.044
11	H	-0.080

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

	x	y	z	Total
	-1.102	1.628	0.545	2.040
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.463	2.011	0.811
y	2.011	-25.794	-0.045
z	0.811	-0.045	-24.903

Traceless
	x	y	z
x	-2.114	2.011	0.811
y	2.011	0.389	-0.045
z	0.811	-0.045	1.725

Polar
3z²-r²	3.450
x²-y²	-1.669
xy	2.011
xz	0.811
yz	-0.045

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

	x	y	z
x	5.989	0.222	0.040
y	0.222	5.613	-0.027
z	0.040	-0.027	5.349

<r²> (average value of r²) Å²

<r²>	92.002
(<r²>)^1/2	9.592

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

using model chemistry: HF/aug-cc-pVDZ

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: HF/aug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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