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/cc-pVTZ

	hartrees
Energy at 0K	-217.198049
Energy at 298.15K	-217.206098
HF Energy	-217.198049
Nuclear repulsion energy	129.011724

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3224	2934	49.23
2	A'	3182	2896	62.34
3	A'	3168	2883	15.45
4	A'	3154	2870	26.55
5	A'	1647	1499	1.89
6	A'	1629	1483	5.16
7	A'	1611	1466	0.92
8	A'	1567	1426	14.73
9	A'	1540	1401	2.02
10	A'	1454	1323	2.20
11	A'	1224	1114	5.87
12	A'	1166	1062	134.03
13	A'	1097	999	9.11
14	A'	961	875	7.06
15	A'	482	439	7.03
16	A'	291	265	3.95
17	A"	3234	2943	119.05
18	A"	3208	2919	11.13
19	A"	3188	2901	0.94
20	A"	1616	1471	5.94
21	A"	1428	1300	0.03
22	A"	1382	1258	1.30
23	A"	1300	1183	2.62
24	A"	963	876	1.41
25	A"	817	743	1.00
26	A"	244	222	0.01
27	A"	139	127	3.72

Unscaled Zero Point Vibrational Energy (zpe) 22458.5 cm^-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 20439.5 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/cc-pVTZ

A	B	C
0.92348	0.12644	0.11846

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

Geometric Data calculated at HF/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.134	-0.784	0.000
C2	0.000	0.722	0.000
C3	-1.460	1.164	0.000
F4	1.453	-1.139	0.000
H5	-0.323	-1.221	0.880
H6	-0.323	-1.221	-0.880
H7	0.511	1.116	-0.872
H8	0.511	1.116	0.872
H9	-1.534	2.245	0.000
H10	-1.984	0.798	-0.876
H11	-1.984	0.798	0.876

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5117	2.5167	1.3667	1.0832	1.0832	2.1241	2.1241	3.4569	2.7845	2.7845
C2	1.5117		1.5251	2.3610	2.1569	2.1569	1.0845	1.0845	2.1610	2.1699	2.1699
C3	2.5167	1.5251		3.7134	2.7849	2.7849	2.1553	2.1553	1.0826	1.0848	1.0848
F4	1.3667	2.3610	3.7134		1.9838	1.9838	2.5945	2.5945	4.5131	4.0414	4.0414
H5	1.0832	2.1569	2.7849	1.9838		1.7602	3.0370	2.4809	3.7746	3.1497	2.6144
H6	1.0832	2.1569	2.7849	1.9838	1.7602		2.4809	3.0370	3.7746	2.6144	3.1497
H7	2.1241	1.0845	2.1553	2.5945	3.0370	2.4809		1.7432	2.4928	2.5148	3.0626
H8	2.1241	1.0845	2.1553	2.5945	2.4809	3.0370	1.7432		2.4928	3.0626	2.5148
H9	3.4569	2.1610	1.0826	4.5131	3.7746	3.7746	2.4928	2.4928		1.7498	1.7498
H10	2.7845	2.1699	1.0848	4.0414	3.1497	2.6144	2.5148	3.0626	1.7498		1.7529
H11	2.7845	2.1699	1.0848	4.0414	2.6144	3.1497	3.0626	2.5148	1.7498	1.7529

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	111.932	C1	C2	H7	108.679
C1	C2	H8	108.679	C2	C1	F4	110.118
C2	C1	H5	111.372	C2	C1	H6	111.372
C2	C3	H9	110.788	C2	C3	H10	111.369
C2	C3	H11	111.369	C3	C2	H7	110.217
C3	C2	H8	110.217	F4	C1	H5	107.575
F4	C1	H6	107.575	H5	C1	H6	108.677
H7	C2	H8	106.970	H9	C3	H10	107.676
H9	C3	H11	107.676	H10	C3	H11	107.792

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.189
2	C	-0.181
3	C	-0.309
4	F	-0.300
5	H	0.056
6	H	0.056
7	H	0.099
8	H	0.099
9	H	0.109
10	H	0.091
11	H	0.091

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

	x	y	z	Total
	-1.850	0.789	0.000	2.011
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.775	2.390	0.000
y	2.390	-25.964	0.000
z	0.000	0.000	-24.595

Traceless
	x	y	z
x	-3.495	2.390	0.000
y	2.390	0.720	0.000
z	0.000	0.000	2.775

Polar
3z²-r²	5.550
x²-y²	-2.810
xy	2.390
xz	0.000
yz	0.000

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

	x	y	z
x	5.543	-0.280	0.000
y	-0.280	5.459	0.000
z	0.000	0.000	4.978

<r²> (average value of r²) Å²

<r²>	102.374
(<r²>)^1/2	10.118

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at HF/cc-pVTZ

	hartrees
Energy at 0K	-217.198163
Energy at 298.15K
HF Energy	-217.198163
Nuclear repulsion energy	131.197920

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/cc-pVTZ

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	3235	2944	54.89	39.28	0.70	0.82
2	A	3232	2941	68.22	61.24	0.57	0.73
3	A	3214	2925	61.45	46.09	0.68	0.81
4	A	3193	2906	40.92	116.92	0.12	0.22
5	A	3179	2894	12.58	168.33	0.33	0.50
6	A	3159	2875	18.63	179.89	0.03	0.06
7	A	3153	2870	36.14	33.23	0.72	0.84
8	A	1644	1496	0.81	3.17	0.75	0.85
9	A	1623	1477	8.07	2.60	0.75	0.85
10	A	1613	1468	6.07	8.51	0.75	0.86
11	A	1597	1454	1.26	10.09	0.73	0.84
12	A	1558	1418	13.79	1.37	0.07	0.13
13	A	1541	1402	2.85	0.44	0.75	0.86
14	A	1501	1366	0.90	0.77	0.74	0.85
15	A	1410	1284	1.85	7.85	0.67	0.80
16	A	1385	1261	2.32	3.23	0.75	0.86
17	A	1280	1165	2.29	0.78	0.05	0.09
18	A	1223	1113	32.59	2.29	0.66	0.80
19	A	1168	1063	60.65	4.40	0.70	0.82
20	A	1058	963	40.89	4.51	0.72	0.84
21	A	993	904	3.87	0.53	0.73	0.84
22	A	922	839	3.88	12.50	0.13	0.23
23	A	829	755	0.95	0.88	0.27	0.42
24	A	515	468	5.37	0.39	0.72	0.84
25	A	337	307	1.24	0.26	0.21	0.34
26	A	237	215	1.69	0.06	0.40	0.57
27	A	150	137	2.75	0.10	0.72	0.84

Unscaled Zero Point Vibrational Energy (zpe) 22473.8 cm^-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 20453.4 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 HF/cc-pVTZ

A	B	C
0.49799	0.16980	0.14419

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

Geometric Data calculated at HF/cc-pVTZ

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	-1.538	-0.472	0.117
F4	1.392	-0.647	-0.173
H5	1.439	1.326	0.024
H6	0.773	0.419	1.380
H7	-0.502	0.702	-1.362
H8	-0.975	1.607	0.051
H9	-2.515	-0.323	-0.327
H10	-1.163	-1.434	-0.210
H11	-1.665	-0.511	1.194

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5118	2.5385	1.3692	1.0821	1.0833	2.1229	2.1116	3.4733	2.8004	2.8108
C2	1.5118		1.5249	2.3662	2.1549	2.1581	1.0849	1.0864	2.1617	2.1632	2.1661
C3	2.5385	1.5249		2.9494	3.4783	2.7799	2.1539	2.1550	1.0833	1.0823	1.0850
F4	1.3692	2.3662	2.9494		1.9826	1.9827	2.6116	3.2763	3.9231	2.6742	3.3519
H5	1.0821	2.1549	3.4783	1.9826		1.7619	2.4649	2.4303	4.2975	3.7996	3.7916
H6	1.0833	2.1581	2.7799	1.9827	1.7619		3.0373	2.4969	3.7778	3.1157	2.6162
H7	2.1229	1.0849	2.1539	2.6116	2.4649	3.0373		1.7436	2.4845	2.5152	3.0591
H8	2.1116	1.0864	2.1550	3.2763	2.4303	2.4969	1.7436		2.4977	3.0576	2.5038
H9	3.4733	2.1617	1.0833	3.9231	4.2975	3.7778	2.4845	2.4977		1.7528	1.7520
H10	2.8004	2.1632	1.0823	2.6742	3.7996	3.1157	2.5152	3.0576	1.7528		1.7530
H11	2.8108	2.1661	1.0850	3.3519	3.7916	2.6162	3.0591	2.5038	1.7520	1.7530

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	113.427	C1	C2	H7	108.557
C1	C2	H8	107.589	C2	C1	F4	110.338
C2	C1	H5	111.270	C2	C1	H6	111.460
C2	C3	H9	110.813	C2	C3	H10	110.994
C2	C3	H11	111.067	C3	C2	H7	110.097
C3	C2	H8	110.089	F4	C1	H5	107.377
F4	C1	H6	107.315	H5	C1	H6	108.913
H7	C2	H8	106.838	H9	C3	H10	108.070
H9	C3	H11	107.803	H10	C3	H11	107.960

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.174
2	C	-0.179
3	C	-0.298
4	F	-0.308
5	H	0.074
6	H	0.053
7	H	0.097
8	H	0.089
9	H	0.102
10	H	0.111
11	H	0.086

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

	x	y	z	Total
	-1.020	1.541	0.521	1.920
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.200	1.870	0.757
y	1.870	-25.597	-0.013
z	0.757	-0.013	-24.788

Traceless
	x	y	z
x	-2.008	1.870	0.757
y	1.870	0.398	-0.013
z	0.757	-0.013	1.610

Polar
3z²-r²	3.220
x²-y²	-1.603
xy	1.870
xz	0.757
yz	-0.013

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

	x	y	z
x	5.629	0.244	0.046
y	0.244	5.269	-0.037
z	0.046	-0.037	5.080

<r²> (average value of r²) Å²

<r²>	91.251
(<r²>)^1/2	9.553

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

using model chemistry: HF/cc-pVTZ

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/cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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