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/6-311+G(3df,2p)

	hartrees
Energy at 0K	-217.193924
Energy at 298.15K	-217.201967
HF Energy	-217.193924
Nuclear repulsion energy	129.018138

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/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3223	2928	47.72
2	A'	3182	2891	57.49
3	A'	3166	2877	15.67
4	A'	3153	2865	26.23
5	A'	1645	1495	2.81
6	A'	1629	1480	4.92
7	A'	1611	1464	0.90
8	A'	1563	1420	13.76
9	A'	1539	1399	1.95
10	A'	1452	1319	2.22
11	A'	1223	1111	5.25
12	A'	1162	1056	138.84
13	A'	1096	996	10.39
14	A'	960	872	6.91
15	A'	482	438	7.30
16	A'	291	265	4.05
17	A"	3233	2938	109.04
18	A"	3207	2914	11.98
19	A"	3186	2895	0.58
20	A"	1617	1469	6.11
21	A"	1426	1296	0.05
22	A"	1381	1255	1.30
23	A"	1299	1180	2.19
24	A"	961	873	1.19
25	A"	815	741	1.11
26	A"	246	223	0.01
27	A"	139	126	3.93

Unscaled Zero Point Vibrational Energy (zpe) 22443.7 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 20392.3 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/6-311+G(3df,2p)

A	B	C
0.92275	0.12648	0.11849

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

Geometric Data calculated at HF/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.135	-0.783	0.000
C2	0.000	0.723	0.000
C3	-1.461	1.161	0.000
F4	1.454	-1.137	0.000
H5	-0.319	-1.221	0.881
H6	-0.319	-1.221	-0.881
H7	0.510	1.118	-0.872
H8	0.510	1.118	0.872
H9	-1.538	2.241	0.000
H10	-1.984	0.794	-0.877
H11	-1.984	0.794	0.877

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5123	2.5158	1.3656	1.0834	1.0834	2.1251	2.1251	3.4564	2.7834	2.7834
C2	1.5123		1.5257	2.3613	2.1581	2.1581	1.0846	1.0846	2.1612	2.1705	2.1705
C3	2.5158	1.5257		3.7126	2.7849	2.7849	2.1560	2.1560	1.0827	1.0848	1.0848
F4	1.3656	2.3613	3.7126		1.9816	1.9816	2.5962	2.5962	4.5132	4.0398	4.0398
H5	1.0834	2.1581	2.7849	1.9816		1.7611	3.0384	2.4821	3.7748	3.1496	2.6139
H6	1.0834	2.1581	2.7849	1.9816	1.7611		2.4821	3.0384	3.7748	2.6139	3.1496
H7	2.1251	1.0846	2.1560	2.5962	3.0384	2.4821		1.7439	2.4932	2.5152	3.0633
H8	2.1251	1.0846	2.1560	2.5962	2.4821	3.0384	1.7439		2.4932	3.0633	2.5152
H9	3.4564	2.1612	1.0827	4.5132	3.7748	3.7748	2.4932	2.4932		1.7499	1.7499
H10	2.7834	2.1705	1.0848	4.0398	3.1496	2.6139	2.5152	3.0633	1.7499		1.7533
H11	2.7834	2.1705	1.0848	4.0398	2.6139	3.1496	3.0633	2.5152	1.7499	1.7533

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	111.812	C1	C2	H7	108.719
C1	C2	H8	108.719	C2	C1	F4	110.164
C2	C1	H5	111.422	C2	C1	H6	111.422
C2	C3	H9	110.757	C2	C3	H10	111.372
C2	C3	H11	111.372	C3	C2	H7	110.223
C3	C2	H8	110.223	F4	C1	H5	107.467
F4	C1	H6	107.467	H5	C1	H6	108.736
H7	C2	H8	107.007	H9	C3	H10	107.671
H9	C3	H11	107.671	H10	C3	H11	107.826

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.275
2	C	-0.180
3	C	-0.408
4	F	-0.573
5	H	0.128
6	H	0.128
7	H	0.118
8	H	0.118
9	H	0.124
10	H	0.135
11	H	0.135

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

	x	y	z	Total
	-1.918	0.823	0.000	2.087
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.974	2.469	0.000
y	2.469	-25.968	0.000
z	0.000	0.000	-24.627

Traceless
	x	y	z
x	-3.677	2.469	0.000
y	2.469	0.833	0.000
z	0.000	0.000	2.844

Polar
3z²-r²	5.688
x²-y²	-3.007
xy	2.469
xz	0.000
yz	0.000

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

	x	y	z
x	5.789	-0.335	0.000
y	-0.335	5.640	0.000
z	0.000	0.000	5.104

<r²> (average value of r²) Å²

<r²>	102.409
(<r²>)^1/2	10.120

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at HF/6-311+G(3df,2p)

	hartrees
Energy at 0K	-217.193953
Energy at 298.15K
HF Energy	-217.193953
Nuclear repulsion energy	131.215703

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/6-311+G(3df,2p)

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	3233	2938	50.51	35.36	0.70	0.83
2	A	3230	2935	64.99	59.30	0.55	0.71
3	A	3213	2919	58.66	43.28	0.67	0.80
4	A	3191	2899	42.04	119.38	0.10	0.18
5	A	3177	2887	10.59	156.05	0.32	0.49
6	A	3157	2869	18.71	182.96	0.03	0.05
7	A	3151	2863	33.44	32.33	0.65	0.79
8	A	1643	1493	1.25	2.39	0.75	0.86
9	A	1624	1475	8.39	1.58	0.75	0.85
10	A	1613	1465	6.27	5.91	0.74	0.85
11	A	1597	1451	1.64	7.14	0.71	0.83
12	A	1555	1413	12.58	0.99	0.03	0.06
13	A	1540	1399	2.92	0.43	0.74	0.85
14	A	1499	1362	0.95	0.75	0.68	0.81
15	A	1409	1280	2.19	5.76	0.64	0.78
16	A	1385	1259	2.44	2.19	0.75	0.86
17	A	1279	1162	1.96	1.03	0.08	0.15
18	A	1221	1109	32.75	2.09	0.71	0.83
19	A	1166	1060	62.26	4.26	0.62	0.77
20	A	1056	959	42.59	4.09	0.74	0.85
21	A	991	901	3.72	0.52	0.74	0.85
22	A	921	837	3.83	13.29	0.11	0.20
23	A	828	752	0.95	0.88	0.20	0.34
24	A	514	467	5.57	0.36	0.73	0.84
25	A	337	306	1.32	0.29	0.20	0.33
26	A	235	214	1.69	0.07	0.37	0.54
27	A	150	136	2.85	0.11	0.71	0.83

Unscaled Zero Point Vibrational Energy (zpe) 22457.6 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 20405.0 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/6-311+G(3df,2p)

A	B	C
0.49823	0.16982	0.14421

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

Geometric Data calculated at HF/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.803	0.494	0.300
C2	-0.584	0.650	-0.281
C3	-1.538	-0.472	0.117
F4	1.392	-0.646	-0.173
H5	1.440	1.324	0.024
H6	0.774	0.417	1.380
H7	-0.503	0.706	-1.362
H8	-0.973	1.607	0.055
H9	-2.518	-0.316	-0.319
H10	-1.170	-1.432	-0.221
H11	-1.657	-0.519	1.194

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5122	2.5387	1.3674	1.0823	1.0836	2.1243	2.1106	3.4733	2.8058	2.8067
C2	1.5122		1.5253	2.3658	2.1555	2.1589	1.0851	1.0866	2.1616	2.1641	2.1667
C3	2.5387	1.5253		2.9489	3.4788	2.7806	2.1549	2.1556	1.0834	1.0824	1.0851
F4	1.3674	2.3658	2.9489		1.9806	1.9811	2.6138	3.2746	3.9258	2.6798	3.3439
H5	1.0823	2.1555	3.4788	1.9806		1.7623	2.4659	2.4301	4.2978	3.8039	3.7893
H6	1.0836	2.1589	2.7806	1.9811	1.7623		3.0390	2.4953	3.7762	3.1243	2.6119
H7	2.1243	1.0851	2.1549	2.6138	2.4659	3.0390		1.7440	2.4879	2.5138	3.0603
H8	2.1106	1.0866	2.1556	3.2746	2.4301	2.4953	1.7440		2.4951	3.0586	2.5073
H9	3.4733	2.1616	1.0834	3.9258	4.2978	3.7762	2.4879	2.4951		1.7526	1.7523
H10	2.8058	2.1641	1.0824	2.6798	3.8039	3.1243	2.5138	3.0586	1.7526		1.7532
H11	2.8067	2.1667	1.0851	3.3439	3.7893	2.6119	3.0603	2.5073	1.7523	1.7532

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	113.396	C1	C2	H7	108.630
C1	C2	H8	107.479	C2	C1	F4	110.384
C2	C1	H5	111.280	C2	C1	H6	111.482
C2	C3	H9	110.770	C2	C3	H10	111.037
C2	C3	H11	111.079	C3	C2	H7	110.139
C3	C2	H8	110.104	F4	C1	H5	107.329
F4	C1	H6	107.289	H5	C1	H6	108.906
H7	C2	H8	106.849	H9	C3	H10	108.040
H9	C3	H11	107.812	H10	C3	H11	107.968

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.302
2	C	-0.173
3	C	-0.453
4	F	-0.554
5	H	0.115
6	H	0.125
7	H	0.126
8	H	0.118
9	H	0.118
10	H	0.144
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
	-1.059	1.575	0.538	1.973
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.258	1.964	0.811
y	1.964	-25.693	-0.075
z	0.811	-0.075	-24.824

Traceless
	x	y	z
x	-1.999	1.964	0.811
y	1.964	0.348	-0.075
z	0.811	-0.075	1.651

Polar
3z²-r²	3.303
x²-y²	-1.565
xy	1.964
xz	0.811
yz	-0.075

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

	x	y	z
x	5.856	0.224	0.041
y	0.224	5.464	-0.032
z	0.041	-0.032	5.223

<r²> (average value of r²) Å²

<r²>	91.284
(<r²>)^1/2	9.554

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

using model chemistry: HF/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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