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

Energy calculated at CCD/6-31G*

	hartrees
Energy at 0K	-217.711764
Energy at 298.15K	-217.719661
HF Energy	-217.111052
Nuclear repulsion energy	127.810180

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 CCD/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'	3163	2994	25.70
2	A'	3090	2925	33.06
3	A'	3079	2914	32.94
4	A'	3075	2910	10.30
5	A'	1583	1498	1.34
6	A'	1564	1480	5.57
7	A'	1550	1467	1.16
8	A'	1490	1410	17.05
9	A'	1472	1394	5.51
10	A'	1375	1301	1.89
11	A'	1177	1114	2.52
12	A'	1124	1064	80.72
13	A'	1082	1024	10.08
14	A'	930	880	8.23
15	A'	460	436	6.16
16	A'	275	261	3.72
17	A"	3156	2987	73.51
18	A"	3137	2969	9.08
19	A"	3120	2953	8.99
20	A"	1555	1472	7.63
21	A"	1352	1280	0.24
22	A"	1307	1237	0.18
23	A"	1236	1169	1.67
24	A"	922	873	1.92
25	A"	784	742	1.38
26	A"	239	226	0.00
27	A"	137	130	3.28

Unscaled Zero Point Vibrational Energy (zpe) 21714.5 cm^-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 20552.8 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 CCD/6-31G*

A	B	C
0.90469	0.12464	0.11676

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

Geometric Data calculated at CCD/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.119	-0.789	0.000
C2	0.000	0.722	0.000
C3	-1.459	1.182	0.000
F4	1.466	-1.152	0.000
H5	-0.349	-1.227	0.892
H6	-0.349	-1.227	-0.892
H7	0.526	1.111	-0.882
H8	0.526	1.111	0.882
H9	-1.524	2.275	0.000
H10	-1.991	0.815	-0.887
H11	-1.991	0.815	0.887

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5160	2.5243	1.3954	1.0979	1.0979	2.1334	2.1334	3.4768	2.7944	2.7944
C2	1.5160		1.5294	2.3796	2.1716	2.1716	1.0973	1.0973	2.1759	2.1812	2.1812
C3	2.5243	1.5294		3.7417	2.7978	2.7978	2.1726	2.1726	1.0953	1.0972	1.0972
F4	1.3954	2.3796	3.7417		2.0236	2.0236	2.6040	2.6040	4.5483	4.0749	4.0749
H5	1.0979	2.1716	2.7978	2.0236		1.7832	3.0615	2.4957	3.7999	3.1665	2.6200
H6	1.0979	2.1716	2.7978	2.0236	1.7832		2.4957	3.0615	3.7999	2.6200	3.1665
H7	2.1334	1.0973	2.1726	2.6040	3.0615	2.4957		1.7631	2.5170	2.5336	3.0897
H8	2.1334	1.0973	2.1726	2.6040	2.4957	3.0615	1.7631		2.5170	3.0897	2.5336
H9	3.4768	2.1759	1.0953	4.5483	3.7999	3.7999	2.5170	2.5170		1.7708	1.7708
H10	2.7944	2.1812	1.0972	4.0749	3.1665	2.6200	2.5336	3.0897	1.7708		1.7735
H11	2.7944	2.1812	1.0972	4.0749	2.6200	3.1665	3.0897	2.5336	1.7708	1.7735

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	111.972		C1	C2	H7	108.374
C1	C2	H8	108.374		C2	C1	F4	109.570
C2	C1	H5	111.358		C2	C1	H6	111.358
C2	C3	H9	110.913		C2	C3	H10	111.226
C2	C3	H11	111.226		C3	C2	H7	110.525
C3	C2	H8	110.525		F4	C1	H5	107.917
F4	C1	H6	107.917		H5	C1	H6	108.598
H7	C2	H8	106.901		H9	C3	H10	107.736
H9	C3	H11	107.736		H10	C3	H11	107.844

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/6-31G*

	hartrees
Energy at 0K	-217.712558
Energy at 298.15K
HF Energy	-217.111484
Nuclear repulsion energy	130.395032

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 CCD/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	3178	3008	21.32
2	A	3157	2988	42.00
3	A	3137	2969	47.53
4	A	3121	2954	15.00
5	A	3084	2919	22.69
6	A	3081	2916	31.51
7	A	3076	2911	18.18
8	A	1578	1493	0.43
9	A	1562	1479	8.54
10	A	1550	1467	6.91
11	A	1538	1455	1.53
12	A	1480	1400	12.37
13	A	1469	1390	9.08
14	A	1428	1351	1.15
15	A	1340	1268	0.83
16	A	1306	1236	0.83
17	A	1220	1155	1.94
18	A	1166	1103	18.76
19	A	1137	1076	36.28
20	A	1020	966	34.94
21	A	950	899	3.08
22	A	909	860	3.65
23	A	795	753	0.46
24	A	494	467	3.82
25	A	325	308	1.40
26	A	236	223	2.16
27	A	148	141	2.53

Unscaled Zero Point Vibrational Energy (zpe) 21740.5 cm^-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 20577.4 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 CCD/6-31G*

A	B	C
0.47607	0.17300	0.14465

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

Geometric Data calculated at CCD/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.801	0.520	0.294
C2	-0.594	0.666	-0.281
C3	-1.513	-0.487	0.120
F4	1.373	-0.668	-0.171
H5	1.455	1.347	-0.011
H6	0.779	0.470	1.391
H7	-0.514	0.723	-1.374
H8	-1.007	1.626	0.060
H9	-2.508	-0.372	-0.324
H10	-1.095	-1.441	-0.216
H11	-1.633	-0.534	1.210

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5160	2.5305	1.3979	1.0970	1.0979	2.1339	2.1326	3.4830	2.7758	2.8060
C2	1.5160		1.5283	2.3791	2.1760	2.1718	1.0978	1.0993	2.1779	2.1669	2.1769
C3	2.5305	1.5283		2.9069	3.4919	2.7907	2.1669	2.1738	1.0957	1.0944	1.0973
F4	1.3979	2.3791	2.9069		2.0223	2.0212	2.6350	3.3136	3.8960	2.5874	3.3105
H5	1.0970	2.1760	3.4919	2.0223		1.7858	2.4748	2.4792	4.3313	3.7841	3.8158
H6	1.0979	2.1718	2.7907	2.0212	1.7858		3.0626	2.5095	3.8023	3.1223	2.6187
H7	2.1339	1.0978	2.1669	2.6350	2.4748	3.0626		1.7650	2.5056	2.5225	3.0833
H8	2.1326	1.0993	2.1738	3.3136	2.4792	2.5095	1.7650		2.5279	3.0808	2.5251
H9	3.4830	2.1779	1.0957	3.8960	4.3313	3.8023	2.5056	2.5279		1.7757	1.7737
H10	2.7758	2.1669	1.0944	2.5874	3.7841	3.1223	2.5225	3.0808	1.7757		1.7735
H11	2.8060	2.1769	1.0973	3.3105	3.8158	2.6187	3.0833	2.5251	1.7737	1.7735

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.452		C1	C2	H7	108.393
C1	C2	H8	108.205		C2	C1	F4	109.399
C2	C1	H5	111.769		C2	C1	H6	111.376
C2	C3	H9	111.123		C2	C3	H10	110.328
C2	C3	H11	110.949		C3	C2	H7	110.127
C3	C2	H8	110.579		F4	C1	H5	107.689
F4	C1	H6	107.549		H5	C1	H6	108.900
H7	C2	H8	106.895		H9	C3	H10	108.344
H9	C3	H11	107.955		H10	C3	H11	108.032

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability