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

Vibrational Frequencies calculated at MP2=FULL/daug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/daug-cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/daug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/daug-cc-pVTZ

	hartrees
Energy at 0K	-218.071786
Energy at 298.15K
HF Energy	-217.200653
Nuclear repulsion energy	131.140494

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 MP2=FULL/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	3172	3172	14.53
2	A	3159	3159	33.81
3	A	3149	3149	26.57
4	A	3126	3126	10.82
5	A	3091	3091	33.88
6	A	3086	3086	19.15
7	A	3081	3081	11.88
8	A	1541	1541	2.72
9	A	1531	1531	7.05
10	A	1521	1521	6.57
11	A	1495	1495	3.52
12	A	1440	1440	10.66
13	A	1424	1424	4.19
14	A	1392	1392	0.07
15	A	1321	1321	1.53
16	A	1294	1294	1.31
17	A	1192	1192	1.48
18	A	1140	1140	7.48
19	A	1112	1112	50.79
20	A	994	994	49.51
21	A	934	934	2.79
22	A	902	902	4.33
23	A	772	772	0.66
24	A	484	484	4.09
25	A	319	319	1.26
26	A	220	220	1.62
27	A	142	142	2.25

Unscaled Zero Point Vibrational Energy (zpe) 21516.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21516.4 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 MP2=FULL/daug-cc-pVTZ

A	B	C
0.48746	0.17298	0.14574

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

Geometric Data calculated at MP2=FULL/daug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.784	0.514	0.300
C2	-0.592	0.652	-0.287
C3	-1.511	-0.484	0.119
F4	1.386	-0.652	-0.171
H5	1.427	1.345	0.018
H6	0.746	0.437	1.385
H7	-0.505	0.704	-1.371
H8	-0.996	1.608	0.049
H9	-2.497	-0.365	-0.322
H10	-1.106	-1.438	-0.208
H11	-1.627	-0.518	1.200

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5024	2.5096	1.3938	1.0876	1.0889	2.1188	2.1045	3.4534	2.7638	2.7733
C2	1.5024		1.5170	2.3719	2.1561	2.1522	1.0889	1.0906	2.1601	2.1537	2.1571
C3	2.5096	1.5170		2.9162	3.4625	2.7474	2.1550	2.1560	1.0865	1.0860	1.0883
F4	1.3938	2.3719	2.9162		2.0060	2.0046	2.6179	3.2906	3.8964	2.6129	3.3131
H5	1.0876	2.1561	3.4625	2.0060		1.7767	2.4643	2.4374	4.2940	3.7694	3.7678
H6	1.0889	2.1522	2.7474	2.0046	1.7767		3.0386	2.4879	3.7518	3.0792	2.5649
H7	2.1188	1.0889	2.1550	2.6179	2.4643	3.0386		1.7535	2.4925	2.5104	3.0602
H8	2.1045	1.0906	2.1560	3.2906	2.4374	2.4879	1.7535		2.5070	3.0584	2.4988
H9	3.4534	2.1601	1.0865	3.8964	4.2940	3.7518	2.4925	2.5070		1.7603	1.7599
H10	2.7638	2.1537	1.0860	2.6129	3.7694	3.0792	2.5104	3.0584	1.7603		1.7603
H11	2.7733	2.1571	1.0883	3.3131	3.7678	2.5649	3.0602	2.4988	1.7599	1.7603

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.434		C1	C2	H7	108.658
C1	C2	H8	107.444		C2	C1	F4	109.910
C2	C1	H5	111.712		C2	C1	H6	111.312
C2	C3	H9	111.056		C2	C3	H10	110.572
C2	C3	H11	110.704		C3	C2	H7	110.498
C3	C2	H8	110.476		F4	C1	H5	107.239
F4	C1	H6	107.052		H5	C1	H6	109.427
H7	C2	H8	107.138		H9	C3	H10	108.246
H9	C3	H11	108.041		H10	C3	H11	108.115

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability