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

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

19 10 17 12 22

States and conformations

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

	hartrees
Energy at 0K	-217.888533
Energy at 298.15K
HF Energy	-217.193824
Nuclear repulsion energy	129.132391

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

Rotational Constants (cm^-1) from geometry optimized at CISD/6-311+G(3df,2p)

A	B	C
0.92218	0.12706	0.11901

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.131	-0.775	0.000
C2	0.000	0.726	0.000
C3	-1.459	1.152	0.000
F4	1.456	-1.136	0.000
H5	-0.326	-1.210	0.882
H6	-0.326	-1.210	-0.882
H7	0.509	1.120	-0.873
H8	0.509	1.120	0.873
H9	-1.546	2.231	0.000
H10	-1.977	0.779	-0.876
H11	-1.977	0.779	0.876

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5065	2.4982	1.3727	1.0846	1.0846	2.1204	2.1204	3.4419	2.7620	2.7620
C2	1.5065		1.5197	2.3631	2.1522	2.1522	1.0846	1.0846	2.1574	2.1635	2.1635
C3	2.4982	1.5197		3.7050	2.7640	2.7640	2.1529	2.1529	1.0822	1.0844	1.0844
F4	1.3727	2.3631	3.7050		1.9897	1.9897	2.5974	2.5974	4.5102	4.0274	4.0274
H5	1.0846	2.1522	2.7640	1.9897		1.7637	3.0343	2.4756	3.7556	3.1263	2.5851
H6	1.0846	2.1522	2.7640	1.9897	1.7637		2.4756	3.0343	3.7556	2.5851	3.1263
H7	2.1204	1.0846	2.1529	2.5974	3.0343	2.4756		1.7454	2.4936	2.5098	3.0591
H8	2.1204	1.0846	2.1529	2.5974	2.4756	3.0343	1.7454		2.4936	3.0591	2.5098
H9	3.4419	2.1574	1.0822	4.5102	3.7556	3.7556	2.4936	2.4936		1.7496	1.7496
H10	2.7620	2.1635	1.0844	4.0274	3.1263	2.5851	2.5098	3.0591	1.7496		1.7527
H11	2.7620	2.1635	1.0844	4.0274	2.5851	3.1263	3.0591	2.5098	1.7496	1.7527

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	111.280		C1	C2	H7	108.745
C1	C2	H8	108.745		C2	C1	F4	110.232
C2	C1	H5	111.283		C2	C1	H6	111.283
C2	C3	H9	110.903		C2	C3	H10	111.262
C2	C3	H11	111.262		C3	C2	H7	110.404
C3	C2	H8	110.404		F4	C1	H5	107.551
F4	C1	H6	107.551		H5	C1	H6	108.792
H7	C2	H8	107.148		H9	C3	H10	107.711
H9	C3	H11	107.711		H10	C3	H11	107.827

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 gauche)

Jump to S1C1

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

	hartrees
Energy at 0K	-217.888749
Energy at 298.15K
HF Energy	-217.193841
Nuclear repulsion energy	131.446489

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 CISD/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	3231	2978	24.56
2	A	3217	2966	56.70
3	A	3211	2960	25.43
4	A	3183	2935	17.30
5	A	3158	2911	28.90
6	A	3142	2897	14.11
7	A	3140	2895	24.87
8	A	1592	1467	1.67
9	A	1579	1456	8.73
10	A	1568	1445	6.49
11	A	1548	1427	2.52
12	A	1502	1384	11.40
13	A	1489	1372	3.60
14	A	1449	1336	0.35
15	A	1365	1258	2.02
16	A	1342	1237	2.00
17	A	1238	1141	1.48
18	A	1186	1093	30.97
19	A	1151	1061	47.69
20	A	1034	953	40.81
21	A	963	888	2.54
22	A	917	846	3.89
23	A	804	741	0.66
24	A	500	461	4.74
25	A	329	304	1.24
26	A	231	213	1.69
27	A	147	136	2.62

Unscaled Zero Point Vibrational Energy (zpe) 22106.6 cm^-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 20377.9 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 CISD/6-311+G(3df,2p)

A	B	C
0.49455	0.17216	0.14563

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.794	0.501	0.300
C2	-0.587	0.652	-0.283
C3	-1.522	-0.477	0.117
F4	1.384	-0.648	-0.173
H5	1.435	1.330	0.024
H6	0.760	0.423	1.381
H7	-0.503	0.707	-1.364
H8	-0.982	1.606	0.053
H9	-2.505	-0.337	-0.314
H10	-1.139	-1.432	-0.219
H11	-1.635	-0.522	1.195

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5064	2.5201	1.3751	1.0834	1.0847	2.1193	2.1066	3.4587	2.7822	2.7831
C2	1.5064		1.5190	2.3630	2.1542	2.1533	1.0851	1.0864	2.1583	2.1564	2.1587
C3	2.5201	1.5190		2.9247	3.4658	2.7594	2.1521	2.1525	1.0829	1.0822	1.0846
F4	1.3751	2.3630	2.9247		1.9883	1.9880	2.6101	3.2756	3.9035	2.6422	3.3163
H5	1.0834	2.1542	3.4658	1.9883		1.7658	2.4633	2.4328	4.2912	3.7829	3.7709
H6	1.0847	2.1533	2.7594	1.9880	1.7658		3.0348	2.4900	3.7570	3.0998	2.5814
H7	2.1193	1.0851	2.1521	2.6101	2.4633	3.0348		1.7447	2.4898	2.5080	3.0557
H8	2.1066	1.0864	2.1525	3.2756	2.4328	2.4900	1.7447		2.4961	3.0541	2.5018
H9	3.4587	2.1583	1.0829	3.9035	4.2912	3.7570	2.4898	2.4961		1.7528	1.7521
H10	2.7822	2.1564	1.0822	2.6422	3.7829	3.0998	2.5080	3.0541	1.7528		1.7527
H11	2.7831	2.1587	1.0846	3.3163	3.7709	2.5814	3.0557	2.5018	1.7521	1.7527

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	112.814		C1	C2	H7	108.641
C1	C2	H8	107.578		C2	C1	F4	110.098
C2	C1	H5	111.527		C2	C1	H6	111.373
C2	C3	H9	110.990		C2	C3	H10	110.872
C2	C3	H11	110.914		C3	C2	H7	110.357
C3	C2	H8	110.313		F4	C1	H5	107.353
F4	C1	H6	107.248		H5	C1	H6	109.067
H7	C2	H8	106.924		H9	C3	H10	108.103
H9	C3	H11	107.868		H10	C3	H11	107.965

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability