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/Def2TZVPP

	hartrees
Energy at 0K	-217.207440
Energy at 298.15K	-217.215474
HF Energy	-217.207440
Nuclear repulsion energy	128.989708

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3228	2926	48.59
2	A'	3187	2889	59.93
3	A'	3172	2875	15.83
4	A'	3158	2863	26.87
5	A'	1646	1492	2.14
6	A'	1629	1477	5.15
7	A'	1611	1460	0.86
8	A'	1565	1419	14.82
9	A'	1539	1395	2.04
10	A'	1454	1318	2.29
11	A'	1224	1109	5.01
12	A'	1162	1053	137.27
13	A'	1096	994	10.68
14	A'	961	871	6.93
15	A'	482	437	7.10
16	A'	292	264	4.00
17	A"	3239	2936	113.90
18	A"	3213	2912	11.89
19	A"	3192	2894	0.82
20	A"	1616	1465	6.11
21	A"	1428	1294	0.01
22	A"	1382	1252	1.20
23	A"	1299	1178	2.48
24	A"	963	873	1.33
25	A"	816	740	0.98
26	A"	243	220	0.01
27	A"	139	126	3.83

Unscaled Zero Point Vibrational Energy (zpe) 22467.4 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 20364.5 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 HF/Def2TZVPP

A	B	C
0.92385	0.12636	0.11840

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.132	-0.784	0.000
C2	0.000	0.722	0.000
C3	-1.458	1.166	0.000
F4	1.453	-1.140	0.000
H5	-0.321	-1.223	0.880
H6	-0.321	-1.223	-0.880
H7	0.511	1.115	-0.872
H8	0.511	1.115	0.872
H9	-1.529	2.246	0.000
H10	-1.982	0.801	-0.877
H11	-1.982	0.801	0.877

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5117	2.5164	1.3679	1.0827	1.0827	2.1235	2.1235	3.4559	2.7840	2.7840
C2	1.5117		1.5245	2.3615	2.1585	2.1585	1.0842	1.0842	2.1595	2.1689	2.1689
C3	2.5164	1.5245		3.7137	2.7885	2.7885	2.1544	2.1544	1.0824	1.0845	1.0845
F4	1.3679	2.3615	3.7137		1.9817	1.9817	2.5942	2.5942	4.5122	4.0417	4.0417
H5	1.0827	2.1585	2.7885	1.9817		1.7608	3.0374	2.4811	3.7776	3.1533	2.6185
H6	1.0827	2.1585	2.7885	1.9817	1.7608		2.4811	3.0374	3.7776	2.6185	3.1533
H7	2.1235	1.0842	2.1544	2.5942	3.0374	2.4811		1.7433	2.4910	2.5132	3.0614
H8	2.1235	1.0842	2.1544	2.5942	2.4811	3.0374	1.7433		2.4910	3.0614	2.5132
H9	3.4559	2.1595	1.0824	4.5122	3.7776	3.7776	2.4910	2.4910		1.7497	1.7497
H10	2.7840	2.1689	1.0845	4.0417	3.1533	2.6185	2.5132	3.0614	1.7497		1.7530
H11	2.7840	2.1689	1.0845	4.0417	2.6185	3.1533	3.0614	2.5132	1.7497	1.7530

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	111.949	C1	C2	H7	108.655
C1	C2	H8	108.655	C2	C1	F4	110.080
C2	C1	H5	111.537	C2	C1	H6	111.537
C2	C3	H9	110.726	C2	C3	H10	111.352
C2	C3	H11	111.352	C3	C2	H7	110.209
C3	C2	H8	110.209	F4	C1	H5	107.352
F4	C1	H6	107.352	H5	C1	H6	108.804
H7	C2	H8	107.018	H9	C3	H10	107.702
H9	C3	H11	107.702	H10	C3	H11	107.839

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.233
2	C	-0.026
3	C	-0.193
4	F	-0.312
5	H	0.029
6	H	0.029
7	H	0.035
8	H	0.035
9	H	0.066
10	H	0.052
11	H	0.052

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

	x	y	z	Total
	-1.881	0.812	0.000	2.049
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.879	2.428	0.000
y	2.428	-25.986	0.000
z	0.000	0.000	-24.610

Traceless
	x	y	z
x	-3.581	2.428	0.000
y	2.428	0.758	0.000
z	0.000	0.000	2.823

Polar
3z²-r²	5.646
x²-y²	-2.892
xy	2.428
xz	0.000
yz	0.000

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

	x	y	z
x	5.627	-0.296	0.000
y	-0.296	5.523	0.000
z	0.000	0.000	5.048

<r²> (average value of r²) Å²

<r²>	102.440
(<r²>)^1/2	10.121

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-217.207479
Energy at 298.15K
HF Energy	-217.207479
Nuclear repulsion energy	131.168102

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/Def2TZVPP

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	3238	2935	52.62	37.71	0.70	0.82
2	A	3235	2932	66.96	61.17	0.56	0.72
3	A	3218	2916	60.30	45.09	0.68	0.81
4	A	3196	2897	41.28	118.35	0.11	0.20
5	A	3183	2885	11.73	164.19	0.33	0.50
6	A	3162	2866	17.95	188.51	0.03	0.06
7	A	3157	2861	35.94	30.97	0.73	0.84
8	A	1644	1490	0.97	3.02	0.74	0.85
9	A	1623	1471	8.20	2.39	0.75	0.85
10	A	1613	1462	6.27	8.19	0.75	0.86
11	A	1597	1448	1.28	9.63	0.73	0.84
12	A	1556	1411	13.92	1.23	0.07	0.13
13	A	1541	1397	2.87	0.45	0.75	0.86
14	A	1501	1360	0.99	0.78	0.75	0.85
15	A	1410	1278	1.91	8.04	0.67	0.80
16	A	1385	1256	2.20	3.21	0.75	0.86
17	A	1280	1160	2.27	0.90	0.04	0.08
18	A	1222	1107	32.13	2.30	0.67	0.80
19	A	1166	1057	62.19	4.44	0.68	0.81
20	A	1057	958	42.30	4.60	0.73	0.84
21	A	993	900	3.93	0.51	0.74	0.85
22	A	921	835	3.91	12.51	0.13	0.23
23	A	829	751	0.98	0.91	0.28	0.44
24	A	514	466	5.45	0.40	0.73	0.84
25	A	337	306	1.24	0.27	0.20	0.34
26	A	235	213	1.64	0.05	0.36	0.53
27	A	150	136	2.75	0.10	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 22480.1 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 20376.0 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/Def2TZVPP

A	B	C
0.49835	0.16955	0.14403

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.802	0.495	0.300
C2	-0.585	0.649	-0.282
C3	-1.539	-0.472	0.117
F4	1.394	-0.646	-0.173
H5	1.438	1.326	0.023
H6	0.773	0.419	1.380
H7	-0.503	0.702	-1.362
H8	-0.974	1.606	0.052
H9	-2.517	-0.319	-0.323
H10	-1.169	-1.433	-0.215
H11	-1.662	-0.515	1.194

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5119	2.5393	1.3696	1.0820	1.0832	2.1234	2.1101	3.4735	2.8049	2.8093
C2	1.5119		1.5248	2.3675	2.1547	2.1582	1.0848	1.0862	2.1610	2.1635	2.1661
C3	2.5393	1.5248		2.9522	3.4786	2.7810	2.1540	2.1546	1.0832	1.0822	1.0849
F4	1.3696	2.3675	2.9522		1.9823	1.9829	2.6140	3.2762	3.9273	2.6813	3.3506
H5	1.0820	2.1547	3.4786	1.9823		1.7616	2.4649	2.4285	4.2969	3.8031	3.7904
H6	1.0832	2.1582	2.7810	1.9829	1.7616		3.0377	2.4950	3.7772	3.1220	2.6149
H7	2.1234	1.0848	2.1540	2.6140	2.4649	3.0377		1.7433	2.4855	2.5141	3.0592
H8	2.1101	1.0862	2.1546	3.2762	2.4285	2.4950	1.7433		2.4953	3.0575	2.5052
H9	3.4735	2.1610	1.0832	3.9273	4.2969	3.7772	2.4855	2.4953		1.7523	1.7520
H10	2.8049	2.1635	1.0822	2.6813	3.8031	3.1220	2.5141	3.0575	1.7523		1.7528
H11	2.8093	2.1661	1.0849	3.3506	3.7904	2.6149	3.0592	2.5052	1.7520	1.7528

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	113.484	C1	C2	H7	108.600
C1	C2	H8	107.482	C2	C1	F4	110.403
C2	C1	H5	111.257	C2	C1	H6	111.468
C2	C3	H9	110.774	C2	C3	H10	111.032
C2	C3	H11	111.083	C3	C2	H7	110.117
C3	C2	H8	110.080	F4	C1	H5	107.333
F4	C1	H6	107.311	H5	C1	H6	108.899
H7	C2	H8	106.827	H9	C3	H10	108.035
H9	C3	H11	107.816	H10	C3	H11	107.967

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.227
2	C	-0.040
3	C	-0.178
4	F	-0.316
5	H	0.042
6	H	0.027
7	H	0.036
8	H	0.025
9	H	0.059
10	H	0.074
11	H	0.044

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

	x	y	z	Total
	-1.045	1.559	0.524	1.949
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.250	1.895	0.778
y	1.895	-25.640	-0.033
z	0.778	-0.033	-24.812

Traceless
	x	y	z
x	-2.024	1.895	0.778
y	1.895	0.391	-0.033
z	0.778	-0.033	1.633

Polar
3z²-r²	3.266
x²-y²	-1.610
xy	1.895
xz	0.778
yz	-0.033

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

	x	y	z
x	5.707	0.235	0.040
y	0.235	5.351	-0.030
z	0.040	-0.030	5.153

<r²> (average value of r²) Å²

<r²>	91.342
(<r²>)^1/2	9.557

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

using model chemistry: HF/Def2TZVPP

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/Def2TZVPP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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