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/daug-cc-pVTZ

	hartrees
Energy at 0K	-217.201285
Energy at 298.15K	-217.209313
HF Energy	-217.201285
Nuclear repulsion energy	128.971054

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/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3225	2917	47.92
2	A'	3185	2881	58.78
3	A'	3169	2867	15.68
4	A'	3155	2854	26.46
5	A'	1644	1488	2.64
6	A'	1629	1473	4.69
7	A'	1611	1457	0.87
8	A'	1563	1414	14.01
9	A'	1539	1392	1.93
10	A'	1453	1315	2.35
11	A'	1224	1107	4.38
12	A'	1159	1049	139.18
13	A'	1096	991	11.81
14	A'	961	869	6.83
15	A'	482	436	7.22
16	A'	292	264	4.01
17	A"	3235	2927	108.89
18	A"	3209	2903	12.39
19	A"	3189	2885	0.80
20	A"	1616	1462	5.88
21	A"	1428	1292	0.04
22	A"	1381	1250	1.24
23	A"	1299	1175	2.34
24	A"	963	871	1.25
25	A"	815	738	1.08
26	A"	244	220	0.01
27	A"	139	125	3.86

Unscaled Zero Point Vibrational Energy (zpe) 22451.1 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 20309.3 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/daug-cc-pVTZ

A	B	C
0.92348	0.12633	0.11837

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.133	-0.783	0.000
C2	0.000	0.723	0.000
C3	-1.460	1.165	0.000
F4	1.454	-1.140	0.000
H5	-0.322	-1.220	0.880
H6	-0.322	-1.220	-0.880
H7	0.511	1.116	-0.872
H8	0.511	1.116	0.872
H9	-1.533	2.245	0.000
H10	-1.983	0.800	-0.876
H11	-1.983	0.800	0.876

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5117	2.5164	1.3685	1.0830	1.0830	2.1239	2.1239	3.4562	2.7840	2.7840
C2	1.5117		1.5252	2.3629	2.1574	2.1574	1.0843	1.0843	2.1604	2.1697	2.1697
C3	2.5164	1.5252		3.7152	2.7858	2.7858	2.1551	2.1551	1.0824	1.0846	1.0846
F4	1.3685	2.3629	3.7152		1.9837	1.9837	2.5962	2.5962	4.5144	4.0428	4.0428
H5	1.0830	2.1574	2.7858	1.9837		1.7608	3.0370	2.4807	3.7752	3.1507	2.6154
H6	1.0830	2.1574	2.7858	1.9837	1.7608		2.4807	3.0370	3.7752	2.6154	3.1507
H7	2.1239	1.0843	2.1551	2.5962	3.0370	2.4807		1.7434	2.4920	2.5142	3.0622
H8	2.1239	1.0843	2.1551	2.5962	2.4807	3.0370	1.7434		2.4920	3.0622	2.5142
H9	3.4562	2.1604	1.0824	4.5144	3.7752	3.7752	2.4920	2.4920		1.7497	1.7497
H10	2.7840	2.1697	1.0846	4.0428	3.1507	2.6154	2.5142	3.0622	1.7497		1.7529
H11	2.7840	2.1697	1.0846	4.0428	2.6154	3.1507	3.0622	2.5142	1.7497	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	111.905	C1	C2	H7	108.680
C1	C2	H8	108.680	C2	C1	F4	110.149
C2	C1	H5	111.424	C2	C1	H6	111.424
C2	C3	H9	110.742	C2	C3	H10	111.362
C2	C3	H11	111.362	C3	C2	H7	110.211
C3	C2	H8	110.211	F4	C1	H5	107.458
F4	C1	H6	107.458	H5	C1	H6	108.765
H7	C2	H8	107.010	H9	C3	H10	107.690
H9	C3	H11	107.690	H10	C3	H11	107.825

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.076
2	C	-0.681
3	C	-1.134
4	F	-1.106
5	H	0.513
6	H	0.513
7	H	0.371
8	H	0.371
9	H	0.398
10	H	0.340
11	H	0.340

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

	x	y	z	Total
	-1.906	0.824	0.000	2.077
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.963	2.461	0.000
y	2.461	-25.995	0.000
z	0.000	0.000	-24.595

Traceless
	x	y	z
x	-3.668	2.461	0.000
y	2.461	0.784	0.000
z	0.000	0.000	2.884

Polar
3z²-r²	5.768
x²-y²	-2.968
xy	2.461
xz	0.000
yz	0.000

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

	x	y	z
x	5.888	-0.328	0.000
y	-0.328	5.753	0.000
z	0.000	0.000	5.199

<r²> (average value of r²) Å²

<r²>	102.476
(<r²>)^1/2	10.123

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-217.201295
Energy at 298.15K
HF Energy	-217.201295
Nuclear repulsion energy	131.139677

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/daug-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	3234	2926	53.65	36.41	0.67	0.80
2	A	3232	2923	61.73	57.39	0.54	0.70
3	A	3214	2908	60.66	42.67	0.67	0.80
4	A	3193	2888	41.31	126.23	0.09	0.16
5	A	3180	2876	10.60	157.98	0.32	0.48
6	A	3159	2858	17.35	206.00	0.03	0.05
7	A	3154	2853	35.52	28.89	0.73	0.84
8	A	1642	1486	1.14	2.32	0.74	0.85
9	A	1623	1468	8.12	1.44	0.75	0.85
10	A	1612	1458	6.13	5.58	0.75	0.85
11	A	1597	1445	1.42	7.01	0.73	0.84
12	A	1554	1406	12.98	0.87	0.04	0.07
13	A	1540	1393	2.86	0.48	0.70	0.82
14	A	1500	1357	1.12	0.77	0.65	0.79
15	A	1410	1276	2.01	5.50	0.63	0.77
16	A	1384	1252	2.40	2.21	0.74	0.85
17	A	1279	1157	2.10	1.13	0.09	0.16
18	A	1221	1104	30.34	2.11	0.70	0.82
19	A	1165	1054	63.94	4.19	0.63	0.77
20	A	1056	955	44.01	4.06	0.75	0.85
21	A	992	898	3.95	0.50	0.75	0.85
22	A	920	833	3.83	13.52	0.11	0.20
23	A	828	749	0.99	0.93	0.20	0.33
24	A	514	465	5.52	0.37	0.73	0.84
25	A	337	305	1.30	0.33	0.20	0.33
26	A	234	212	1.65	0.07	0.34	0.51
27	A	149	135	2.75	0.11	0.71	0.83

Unscaled Zero Point Vibrational Energy (zpe) 22462.7 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 20319.8 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/daug-cc-pVTZ

A	B	C
0.49841	0.16939	0.14394

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

Geometric Data calculated at HF/daug-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	0.648	-0.282
C3	-1.540	-0.472	0.117
F4	1.395	-0.646	-0.173
H5	1.437	1.326	0.024
H6	0.773	0.418	1.380
H7	-0.503	0.702	-1.363
H8	-0.974	1.606	0.051
H9	-2.518	-0.318	-0.323
H10	-1.171	-1.434	-0.216
H11	-1.662	-0.515	1.194

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5120	2.5398	1.3702	1.0820	1.0832	2.1237	2.1097	3.4736	2.8064	2.8091
C2	1.5120		1.5249	2.3683	2.1549	2.1587	1.0849	1.0863	2.1608	2.1638	2.1662
C3	2.5398	1.5249		2.9539	3.4790	2.7811	2.1542	2.1547	1.0833	1.0823	1.0849
F4	1.3702	2.3683	2.9539		1.9824	1.9830	2.6143	3.2766	3.9291	2.6842	3.3516
H5	1.0820	2.1549	3.4790	1.9824		1.7620	2.4655	2.4279	4.2969	3.8046	3.7902
H6	1.0832	2.1587	2.7811	1.9830	1.7620		3.0382	2.4957	3.7771	3.1228	2.6143
H7	2.1237	1.0849	2.1542	2.6143	2.4655	3.0382		1.7435	2.4857	2.5142	3.0594
H8	2.1097	1.0863	2.1547	3.2766	2.4279	2.4957	1.7435		2.4946	3.0578	2.5054
H9	3.4736	2.1608	1.0833	3.9291	4.2969	3.7771	2.4857	2.4946		1.7523	1.7522
H10	2.8064	2.1638	1.0823	2.6842	3.8046	3.1228	2.5142	3.0578	1.7523		1.7530
H11	2.8091	2.1662	1.0849	3.3516	3.7902	2.6143	3.0594	2.5054	1.7522	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	113.500	C1	C2	H7	108.608
C1	C2	H8	107.441	C2	C1	F4	110.409
C2	C1	H5	111.265	C2	C1	H6	111.498
C2	C3	H9	110.747	C2	C3	H10	111.048
C2	C3	H11	111.076	C3	C2	H7	110.126
C3	C2	H8	110.077	F4	C1	H5	107.297
F4	C1	H6	107.267	H5	C1	H6	108.931
H7	C2	H8	106.837	H9	C3	H10	108.036
H9	C3	H11	107.827	H10	C3	H11	107.973

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.047
2	C	-0.742
3	C	-1.297
4	F	-0.996
5	H	0.547
6	H	0.482
7	H	0.400
8	H	0.489
9	H	0.346
10	H	0.348
11	H	0.470

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

	x	y	z	Total
	-1.063	1.568	0.532	1.968
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.280	1.927	0.793
y	1.927	-25.683	-0.052
z	0.793	-0.052	-24.811

Traceless
	x	y	z
x	-2.033	1.927	0.793
y	1.927	0.362	-0.052
z	0.793	-0.052	1.670

Polar
3z²-r²	3.340
x²-y²	-1.597
xy	1.927
xz	0.793
yz	-0.052

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

	x	y	z
x	5.954	0.236	0.045
y	0.236	5.562	-0.035
z	0.045	-0.035	5.319

<r²> (average value of r²) Å²

<r²>	91.399
(<r²>)^1/2	9.560

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

using model chemistry: HF/daug-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/daug-cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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