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

Energy calculated at G3

	hartrees
Energy at 0K	-218.196613
Energy at 298.15K	-218.190459
HF Energy	-217.112201
Nuclear repulsion energy	128.743755

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/6-31G*

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'	3276	3087	47.27
2	A'	3236	3049	56.54
3	A'	3217	3031	21.10
4	A'	3201	3016	28.97
5	A'	1680	1583	0.96
6	A'	1656	1561	5.95
7	A'	1639	1544	0.23
8	A'	1592	1500	21.09
9	A'	1567	1476	3.21
10	A'	1468	1383	3.94
11	A'	1236	1164	6.91
12	A'	1180	1112	118.18
13	A'	1110	1045	7.24
14	A'	969	913	7.31
15	A'	481	454	6.97
16	A'	291	274	4.34
17	A"	3288	3098	123.94
18	A"	3261	3072	16.64
19	A"	3241	3054	1.21
20	A"	1645	1550	5.90
21	A"	1440	1357	0.04
22	A"	1392	1312	0.75
23	A"	1312	1236	2.97
24	A"	971	915	1.88
25	A"	822	775	0.61
26	A"	246	232	0.00
27	A"	141	133	3.89

Unscaled Zero Point Vibrational Energy (zpe) 22779.4 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 21462.7 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/6-31G*

A	B	C
0.90867	0.12512	0.11722

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.116	-0.784	0.000
C2	0.000	0.722	0.000
C3	-1.455	1.178	0.000
F4	1.465	-1.151	0.000
H5	-0.352	-1.219	0.890
H6	-0.352	-1.219	-0.890
H7	0.524	1.109	-0.880
H8	0.524	1.109	0.880
H9	-1.524	2.268	0.000
H10	-1.984	0.810	-0.884
H11	-1.984	0.810	0.884

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5110	2.5136	1.3980	1.0952	1.0952	2.1268	2.1268	3.4646	2.7816	2.7816
C2	1.5110		1.5249	2.3785	2.1643	2.1643	1.0943	1.0943	2.1703	2.1744	2.1744
C3	2.5136	1.5249		3.7353	2.7844	2.7844	2.1669	2.1669	1.0922	1.0939	1.0939
F4	1.3980	2.3785	3.7353		2.0241	2.0241	2.6015	2.6015	4.5413	4.0657	4.0657
H5	1.0952	2.1643	2.7844	2.0241		1.7794	3.0522	2.4869	3.7845	3.1514	2.6046
H6	1.0952	2.1643	2.7844	2.0241	1.7794		2.4869	3.0522	3.7845	2.6046	3.1514
H7	2.1268	1.0943	2.1669	2.6015	3.0522	2.4869		1.7596	2.5120	2.5259	3.0809
H8	2.1268	1.0943	2.1669	2.6015	2.4869	3.0522	1.7596		2.5120	3.0809	2.5259
H9	3.4646	2.1703	1.0922	4.5413	3.7845	3.7845	2.5120	2.5120		1.7657	1.7657
H10	2.7816	2.1744	1.0939	4.0657	3.1514	2.6046	2.5259	3.0809	1.7657		1.7686
H11	2.7816	2.1744	1.0939	4.0657	2.6046	3.1514	3.0809	2.5259	1.7657	1.7686

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.137		C1	C2	H7	108.557
C1	C2	H8	108.557		C2	C1	F4	109.724
C2	C1	H5	111.436		C2	C1	H6	111.436
C2	C3	H9	110.790		C2	C3	H10	111.403
C2	C3	H11	111.403		C3	C2	H7	110.267
C3	C2	H8	110.267		F4	C1	H5	107.758
F4	C1	H6	107.758		H5	C1	H6	108.588
H7	C2	H8	106.892		H9	C3	H10	107.639
H9	C3	H11	107.639		H10	C3	H11	107.790

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at G3

	hartrees
Energy at 0K	-218.196877
Energy at 298.15K	-218.190815
HF Energy	-217.112650
Nuclear repulsion energy	131.178043

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/6-31G*

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	3290	3100	50.29
2	A	3287	3097	77.44
3	A	3266	3077	60.81
4	A	3245	3057	45.85
5	A	3233	3046	13.10
6	A	3207	3022	20.28
7	A	3202	3017	38.57
8	A	1677	1580	0.29
9	A	1653	1558	6.73
10	A	1642	1547	5.58
11	A	1626	1532	0.89
12	A	1582	1490	21.16
13	A	1567	1476	4.82
14	A	1520	1433	1.49
15	A	1424	1342	1.05
16	A	1395	1314	1.65
17	A	1293	1219	2.79
18	A	1233	1162	31.25
19	A	1181	1113	53.56
20	A	1070	1008	36.14
21	A	1003	945	4.00
22	A	932	878	3.62
23	A	838	789	0.76
24	A	518	488	5.04
25	A	337	318	1.36
26	A	243	229	2.03
27	A	152	144	2.97

Unscaled Zero Point Vibrational Energy (zpe) 22807.9 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 21489.6 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/6-31G*

A	B	C
0.47591	0.17456	0.14564

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.796	0.524	0.293
C2	-0.595	0.665	-0.281
C3	-1.504	-0.489	0.120
F4	1.369	-0.668	-0.170
H5	1.449	1.347	-0.013
H6	0.772	0.476	1.387
H7	-0.515	0.722	-1.372
H8	-1.011	1.621	0.059
H9	-2.498	-0.382	-0.321
H10	-1.079	-1.437	-0.214
H11	-1.620	-0.535	1.207

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5110	2.5188	1.4007	1.0944	1.0953	2.1277	2.1265	3.4704	2.7602	2.7915
C2	1.5110		1.5234	2.3756	2.1708	2.1646	1.0949	1.0965	2.1724	2.1588	2.1694
C3	2.5188	1.5234		2.8924	3.4796	2.7775	2.1614	2.1682	1.0927	1.0912	1.0942
F4	1.4007	2.3756	2.8924		2.0226	2.0218	2.6308	3.3093	3.8796	2.5663	3.2934
H5	1.0944	2.1708	3.4796	2.0226		1.7823	2.4681	2.4756	4.3196	3.7662	3.8009
H6	1.0953	2.1646	2.7775	2.0218	1.7823		3.0536	2.5003	3.7871	3.1065	2.6027
H7	2.1277	1.0949	2.1614	2.6308	2.4681	3.0536		1.7611	2.5011	2.5142	3.0743
H8	2.1265	1.0965	2.1682	3.3093	2.4756	2.5003	1.7611		2.5236	3.0714	2.5172
H9	3.4704	2.1724	1.0927	3.8796	4.3196	3.7871	2.5011	2.5236		1.7711	1.7688
H10	2.7602	2.1588	1.0912	2.5663	3.7662	3.1065	2.5142	3.0714	1.7711		1.7688
H11	2.7915	2.1694	1.0942	3.2934	3.8009	2.6027	3.0743	2.5172	1.7688	1.7688

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.888		C1	C2	H7	108.569
C1	C2	H8	108.030		C2	C1	F4	109.839
C2	C1	H5	111.472		C2	C1	H6	111.433
C2	C3	H9	110.924		C2	C3	H10	110.764
C2	C3	H11	111.124		C3	C2	H7	109.976
C3	C2	H8	110.260		F4	C1	H5	107.590
F4	C1	H6	107.523		H5	C1	H6	108.828
H7	C2	H8	106.916		H9	C3	H10	108.127
H9	C3	H11	107.802		H10	C3	H11	107.970

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability