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

Vibrational Frequencies calculated at B2PLYP=FULLultrafine/daug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B2PLYP=FULLultrafine/daug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP=FULLultrafine/daug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B2PLYP=FULLultrafine/daug-cc-pVDZ

	hartrees
Energy at 0K	-218.195169
Energy at 298.15K
HF Energy	-217.976483
Nuclear repulsion energy	129.633373

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 B2PLYP=FULLultrafine/daug-cc-pVDZ

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	3144	3144	23.65
2	A	3132	3132	55.61
3	A	3127	3127	27.16
4	A	3097	3097	15.53
5	A	3068	3068	33.99
6	A	3053	3053	25.21
7	A	3050	3050	18.16
8	A	1501	1501	2.09
9	A	1495	1495	8.16
10	A	1483	1483	5.33
11	A	1462	1462	2.56
12	A	1409	1409	7.36
13	A	1401	1401	4.96
14	A	1367	1367	0.74
15	A	1295	1295	1.20
16	A	1262	1262	1.07
17	A	1170	1170	1.44
18	A	1118	1118	3.68
19	A	1081	1081	43.44
20	A	962	962	63.26
21	A	913	913	4.49
22	A	880	880	6.57
23	A	760	760	1.02
24	A	475	475	4.39
25	A	315	315	1.30
26	A	215	215	1.67
27	A	139	139	2.42

Unscaled Zero Point Vibrational Energy (zpe) 21187.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21187.2 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 B2PLYP=FULLultrafine/daug-cc-pVDZ

A	B	C
0.48091	0.16770	0.14175

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

Geometric Data calculated at B2PLYP=FULLultrafine/daug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.791	0.521	0.302
C2	-0.598	0.651	-0.290
C3	-1.537	-0.486	0.120
F4	1.411	-0.657	-0.171
H5	1.440	1.357	0.012
H6	0.762	0.442	1.398
H7	-0.511	0.703	-1.384
H8	-1.003	1.619	0.045
H9	-2.530	-0.353	-0.326
H10	-1.142	-1.455	-0.209
H11	-1.658	-0.521	1.211

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5155	2.5428	1.4133	1.0974	1.0988	2.1381	2.1188	3.4916	2.8110	2.8122
C2	1.5155		1.5301	2.4007	2.1781	2.1777	1.0990	1.1013	2.1780	2.1763	2.1792
C3	2.5428	1.5301		2.9673	3.5029	2.7891	2.1740	2.1730	1.0972	1.0964	1.0988
F4	1.4133	2.4007	2.9673		2.0227	2.0224	2.6486	3.3251	3.9565	2.6753	3.3690
H5	1.0974	2.1781	3.5029	2.0227		1.7938	2.4869	2.4572	4.3365	3.8239	3.8159
H6	1.0988	2.1777	2.7891	2.0224	1.7938		3.0706	2.5166	3.8007	3.1311	2.6111
H7	2.1381	1.0990	2.1740	2.6486	2.4869	3.0706		1.7674	2.5126	2.5363	3.0899
H8	2.1188	1.1013	2.1730	3.3251	2.4572	2.5166	1.7674		2.5221	3.0873	2.5235
H9	3.4916	2.1780	1.0972	3.9565	4.3365	3.8007	2.5126	2.5221		1.7761	1.7755
H10	2.8110	2.1763	1.0964	2.6753	3.8239	3.1311	2.5363	3.0873	1.7761		1.7764
H11	2.8122	2.1792	1.0988	3.3690	3.8159	2.6111	3.0899	2.5235	1.7755	1.7764

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	113.205		C1	C2	H7	108.679
C1	C2	H8	107.067		C2	C1	F4	110.054
C2	C1	H5	111.946		C2	C1	H6	111.826
C2	C3	H9	110.917		C2	C3	H10	110.822
C2	C3	H11	110.909		C3	C2	H7	110.485
C3	C2	H8	110.272		F4	C1	H5	106.665
F4	C1	H6	106.558		H5	C1	H6	109.523
H7	C2	H8	106.880		H9	C3	H10	108.129
H9	C3	H11	107.900		H10	C3	H11	108.042

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability