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

Energy calculated at CCD/6-31G

	hartrees
Energy at 0K	-217.473710
Energy at 298.15K	-217.481554
HF Energy	-217.037972
Nuclear repulsion energy	125.648215

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'	3103	2977	32.19
2	A'	3047	2923	43.18
3	A'	3034	2911	8.48
4	A'	3017	2895	21.40
5	A'	1578	1514	1.58
6	A'	1562	1498	4.74
7	A'	1552	1490	2.29
8	A'	1480	1420	8.55
9	A'	1458	1398	7.30
10	A'	1378	1322	2.44
11	A'	1167	1120	0.61
12	A'	1069	1026	16.26
13	A'	1021	980	44.59
14	A'	915	878	9.94
15	A'	442	424	6.42
16	A'	268	257	5.95
17	A"	3107	2981	87.14
18	A"	3087	2962	9.62
19	A"	3067	2942	0.40
20	A"	1556	1493	7.80
21	A"	1348	1293	0.52
22	A"	1297	1245	0.01
23	A"	1205	1156	1.33
24	A"	929	891	1.80
25	A"	787	755	1.57
26	A"	232	223	0.00
27	A"	130	125	4.94

Unscaled Zero Point Vibrational Energy (zpe) 21417.3 cm^-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 20549.9 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 CCD/6-31G

A	B	C
0.88298	0.12003	0.11247

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	0.093	-0.800	0.000
C2	0.000	0.729	0.000
C3	-1.469	1.221	0.000
F4	1.494	-1.188	0.000
H5	-0.365	-1.240	0.899
H6	-0.365	-1.240	-0.899
H7	0.532	1.113	-0.887
H8	0.532	1.113	0.887
H9	-1.510	2.321	0.000
H10	-2.009	0.862	-0.893
H11	-2.009	0.862	0.893

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5317	2.5541	1.4543	1.1009	1.1009	2.1534	2.1534	3.5085	2.8237	2.8237
C2	1.5317		1.5493	2.4311	2.1957	2.1957	1.1030	1.1030	2.1941	2.2021	2.2021
C3	2.5541	1.5493		3.8194	2.8438	2.8438	2.1916	2.1916	1.1011	1.1035	1.1035
F4	1.4543	2.4311	3.8194		2.0656	2.0656	2.6472	2.6472	4.6198	4.1556	4.1556
H5	1.1009	2.1957	2.8438	2.0656		1.7981	3.0873	2.5184	3.8479	3.2144	2.6685
H6	1.1009	2.1957	2.8438	2.0656	1.7981		2.5184	3.0873	3.8479	2.6685	3.2144
H7	2.1534	1.1030	2.1916	2.6472	3.0873	2.5184		1.7734	2.5329	2.5531	3.1122
H8	2.1534	1.1030	2.1916	2.6472	2.5184	3.0873	1.7734		2.5329	3.1122	2.5531
H9	3.5085	2.1941	1.1011	4.6198	3.8479	3.8479	2.5329	2.5329		1.7826	1.7826
H10	2.8237	2.2021	1.1035	4.1556	3.2144	2.6685	2.5531	3.1122	1.7826		1.7860
H11	2.8237	2.2021	1.1035	4.1556	2.6685	3.2144	3.1122	2.5531	1.7826	1.7860

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	111.986		C1	C2	H7	108.537
C1	C2	H8	108.537		C2	C1	F4	108.981
C2	C1	H5	111.990		C2	C1	H6	111.990
C2	C3	H9	110.615		C2	C3	H10	111.104
C2	C3	H11	111.104		C3	C2	H7	110.309
C3	C2	H8	110.309		F4	C1	H5	107.066
F4	C1	H6	107.066		H5	C1	H6	109.505
H7	C2	H8	107.009		H9	C3	H10	107.918
H9	C3	H11	107.918		H10	C3	H11	108.049

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/6-31G

	hartrees
Energy at 0K	-217.474170
Energy at 298.15K
HF Energy	-217.038346
Nuclear repulsion energy	128.193003

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	3117	2991	25.41
2	A	3106	2980	56.76
3	A	3093	2968	35.75
4	A	3062	2938	22.85
5	A	3047	2923	21.09
6	A	3023	2900	19.37
7	A	3017	2895	23.96
8	A	1571	1507	0.69
9	A	1563	1500	8.35
10	A	1551	1488	6.50
11	A	1542	1480	1.63
12	A	1476	1417	6.03
13	A	1442	1384	10.21
14	A	1435	1377	1.24
15	A	1334	1280	0.36
16	A	1280	1228	0.44
17	A	1198	1150	2.15
18	A	1147	1101	5.36
19	A	1102	1057	14.94
20	A	981	942	36.23
21	A	947	909	10.35
22	A	881	846	4.58
23	A	792	760	0.72
24	A	480	460	4.74
25	A	316	303	2.21
26	A	226	217	2.84
27	A	143	138	3.87

Unscaled Zero Point Vibrational Energy (zpe) 21436.3 cm^-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 20568.1 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 CCD/6-31G

A	B	C
0.45746	0.16741	0.13956

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	0.798	0.555	0.300
C2	-0.610	0.668	-0.292
C3	-1.532	-0.503	0.125
F4	1.409	-0.682	-0.168
H5	1.454	1.376	-0.023
H6	0.781	0.503	1.400
H7	-0.526	0.707	-1.391
H8	-1.042	1.632	0.034
H9	-2.527	-0.402	-0.338
H10	-1.094	-1.461	-0.191
H11	-1.664	-0.529	1.221

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5315	2.5651	1.4575	1.0999	1.1010	2.1536	2.1485	3.5183	2.8081	2.8437
C2	1.5315		1.5477	2.4323	2.1987	2.1960	1.1036	1.1056	2.1959	2.1857	2.1984
C3	2.5651	1.5477		2.9616	3.5316	2.8259	2.1856	2.1927	1.1018	1.1004	1.1037
F4	1.4575	2.4323	2.9616		2.0643	2.0640	2.6779	3.3772	3.9498	2.6215	3.3767
H5	1.0999	2.1987	3.5316	2.0643		1.8006	2.4981	2.5095	4.3716	3.8172	3.8607
H6	1.1010	2.1960	2.8259	2.0640	1.8006		3.0888	2.5421	3.8443	3.1470	2.6601
H7	2.1536	1.1036	2.1856	2.6779	2.4981	3.0888		1.7758	2.5187	2.5423	3.1061
H8	2.1485	1.1056	2.1927	3.3772	2.5095	2.5421	1.7758		2.5462	3.1021	2.5433
H9	3.5183	2.1959	1.1018	3.9498	4.3716	3.8443	2.5187	2.5462		1.7880	1.7857
H10	2.8081	2.1857	1.1004	2.6215	3.8172	3.1470	2.5423	3.1021	1.7880		1.7857
H11	2.8437	2.1984	1.1037	3.3767	3.8607	2.6601	3.1061	2.5433	1.7857	1.7857

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.821		C1	C2	H7	108.534
C1	C2	H8	108.032		C2	C1	F4	108.897
C2	C1	H5	112.302		C2	C1	H6	112.024
C2	C3	H9	110.829		C2	C3	H10	110.107
C2	C3	H11	110.907		C3	C2	H7	109.910
C3	C2	H8	110.354		F4	C1	H5	106.805
F4	C1	H6	106.728		H5	C1	H6	109.791
H7	C2	H8	106.995		H9	C3	H10	108.565
H9	C3	H11	108.128		H10	C3	H11	108.221

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability