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

Energy calculated at B2PLYP=FULLultrafine/6-31G(2df,p)

	hartrees
Energy at 0K	-218.202830
Energy at 298.15K
HF Energy	-217.962528
Nuclear repulsion energy	128.324903

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/6-31G(2df,p)

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'	3156	3156	23.41
2	A'	3079	3079	33.15
3	A'	3071	3071	16.44
4	A'	3051	3051	30.08
5	A'	1546	1546	2.28
6	A'	1530	1530	3.28
7	A'	1515	1515	0.22
8	A'	1457	1457	16.07
9	A'	1431	1431	0.61
10	A'	1349	1349	1.72
11	A'	1152	1152	3.28
12	A'	1101	1101	89.10
13	A'	1058	1058	6.32
14	A'	912	912	7.42
15	A'	454	454	5.34
16	A'	266	266	2.59
17	A"	3148	3148	57.00
18	A"	3123	3123	10.31
19	A"	3094	3094	19.41
20	A"	1525	1525	5.86
21	A"	1336	1336	0.05
22	A"	1290	1290	0.55
23	A"	1215	1215	1.27
24	A"	905	905	1.63
25	A"	773	773	1.60
26	A"	236	236	0.00
27	A"	135	135	2.57

Unscaled Zero Point Vibrational Energy (zpe) 21452.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21452.1 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/6-31G(2df,p)

A	B	C
0.91176	0.12546	0.11753

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.130	-0.785	0.000
C2	0.000	0.725	0.000
C3	-1.461	1.169	0.000
F4	1.461	-1.146	0.000
H5	-0.343	-1.219	0.887
H6	-0.343	-1.219	-0.887
H7	0.518	1.119	-0.878
H8	0.518	1.119	0.878
H9	-1.538	2.257	0.000
H10	-1.988	0.799	-0.882
H11	-1.988	0.799	0.882

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5157	2.5199	1.3791	1.0951	1.0951	2.1320	2.1320	3.4692	2.7883	2.7883
C2	1.5157		1.5271	2.3739	2.1641	2.1641	1.0930	1.0930	2.1708	2.1766	2.1766
C3	2.5199	1.5271		3.7281	2.7816	2.7816	2.1661	2.1661	1.0905	1.0925	1.0925
F4	1.3791	2.3739	3.7281		2.0121	2.0121	2.6054	2.6054	4.5359	4.0570	4.0570
H5	1.0951	2.1641	2.7816	2.0121		1.7741	3.0532	2.4911	3.7807	3.1475	2.6031
H6	1.0951	2.1641	2.7816	2.0121	1.7741		2.4911	3.0532	3.7807	2.6031	3.1475
H7	2.1320	1.0930	2.1661	2.6054	3.0532	2.4911		1.7567	2.5092	2.5269	3.0798
H8	2.1320	1.0930	2.1661	2.6054	2.4911	3.0532	1.7567		2.5092	3.0798	2.5269
H9	3.4692	2.1708	1.0905	4.5359	3.7807	3.7807	2.5092	2.5092		1.7627	1.7627
H10	2.7883	2.1766	1.0925	4.0570	3.1475	2.6031	2.5269	3.0798	1.7627		1.7646
H11	2.7883	2.1766	1.0925	4.0570	2.6031	3.1475	3.0798	2.5269	1.7627	1.7646

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	111.820		C1	C2	H7	108.537
C1	C2	H8	108.537		C2	C1	F4	110.096
C2	C1	H5	110.951		C2	C1	H6	110.951
C2	C3	H9	110.950		C2	C3	H10	111.300
C2	C3	H11	111.300		C3	C2	H7	110.425
C3	C2	H8	110.425		F4	C1	H5	108.278
F4	C1	H6	108.278		H5	C1	H6	108.195
H7	C2	H8	106.945		H9	C3	H10	107.698
H9	C3	H11	107.698		H10	C3	H11	107.724

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B2PLYP=FULLultrafine/6-31G(2df,p)

	hartrees
Energy at 0K	-218.203584
Energy at 298.15K
HF Energy	-217.963001
Nuclear repulsion energy	130.923787

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/6-31G(2df,p)

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	3168	3168	19.37
2	A	3150	3150	36.10
3	A	3117	3117	34.47
4	A	3104	3104	32.65
5	A	3076	3076	18.44
6	A	3069	3069	15.28
7	A	3055	3055	37.50
8	A	1539	1539	0.91
9	A	1532	1532	5.94
10	A	1518	1518	5.13
11	A	1497	1497	1.67
12	A	1451	1451	13.30
13	A	1424	1424	3.92
14	A	1395	1395	0.73
15	A	1318	1318	1.04
16	A	1294	1294	1.27
17	A	1197	1197	1.42
18	A	1141	1141	19.69
19	A	1108	1108	38.29
20	A	999	999	33.05
21	A	932	932	2.70
22	A	890	890	3.25
23	A	779	779	0.47
24	A	484	484	2.94
25	A	317	317	1.08
26	A	226	226	1.74
27	A	148	148	1.98

Unscaled Zero Point Vibrational Energy (zpe) 21462.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21462.9 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 B2PLYP=FULLultrafine/6-31G(2df,p)

A	B	C
0.47996	0.17425	0.14563

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.804	0.511	0.291
C2	-0.592	0.669	-0.277
C3	-1.510	-0.485	0.118
F4	1.365	-0.665	-0.171
H5	1.454	1.338	-0.008
H6	0.780	0.465	1.385
H7	-0.518	0.736	-1.366
H8	-0.996	1.623	0.074
H9	-2.498	-0.379	-0.332
H10	-1.085	-1.434	-0.209
H11	-1.638	-0.532	1.202

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5153	2.5254	1.3827	1.0939	1.0952	2.1314	2.1274	3.4759	2.7572	2.8075
C2	1.5153		1.5267	2.3708	2.1694	2.1643	1.0935	1.0943	2.1755	2.1611	2.1732
C3	2.5254	1.5267		2.8952	3.4824	2.7841	2.1628	2.1709	1.0907	1.0901	1.0927
F4	1.3827	2.3708	2.8952		2.0121	2.0106	2.6335	3.2975	3.8767	2.5680	3.3053
H5	1.0939	2.1694	3.4824	2.0121		1.7772	2.4685	2.4682	4.3209	3.7648	3.8110
H6	1.0952	2.1643	2.7841	2.0106	1.7772		3.0534	2.4929	3.7951	3.1026	2.6216
H7	2.1314	1.0935	2.1628	2.6335	2.4685	3.0534		1.7574	2.4961	2.5237	3.0750
H8	2.1274	1.0943	2.1709	3.2975	2.4682	2.4929	1.7574		2.5355	3.0720	2.5156
H9	3.4759	2.1755	1.0907	3.8767	4.3209	3.7951	2.4961	2.5355		1.7678	1.7655
H10	2.7572	2.1611	1.0901	2.5680	3.7648	3.1026	2.5237	3.0720	1.7678		1.7647
H11	2.8075	2.1732	1.0927	3.3053	3.8110	2.6216	3.0750	2.5156	1.7655	1.7647

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.232		C1	C2	H7	108.488
C1	C2	H8	108.135		C2	C1	F4	109.701
C2	C1	H5	111.472		C2	C1	H6	110.984
C2	C3	H9	111.347		C2	C3	H10	110.236
C2	C3	H11	111.036		C3	C2	H7	110.162
C3	C2	H8	110.759		F4	C1	H5	108.104
F4	C1	H6	107.909		H5	C1	H6	108.558
H7	C2	H8	106.883		H9	C3	H10	108.304
H9	C3	H11	107.911		H10	C3	H11	107.883

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability