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

Energy calculated at QCISD/6-31G

	hartrees
Energy at 0K	-217.477399
Energy at 298.15K	-217.485227
HF Energy	-217.037615
Nuclear repulsion energy	125.484021

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 QCISD/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'	3091	2978	33.45
2	A'	3037	2927	43.05
3	A'	3025	2914	9.13
4	A'	3006	2897	22.57
5	A'	1574	1517	1.43
6	A'	1558	1502	4.45
7	A'	1549	1493	2.13
8	A'	1475	1422	7.21
9	A'	1450	1397	7.66
10	A'	1372	1322	2.85
11	A'	1163	1120	0.54
12	A'	1059	1021	9.68
13	A'	998	962	50.76
14	A'	909	876	10.59
15	A'	439	423	6.47
16	A'	266	257	5.98
17	A"	3097	2985	86.18
18	A"	3075	2963	12.41
19	A"	3055	2944	0.78
20	A"	1553	1497	7.59
21	A"	1345	1296	0.53
22	A"	1293	1246	0.04
23	A"	1198	1154	1.12
24	A"	927	893	1.75
25	A"	786	757	1.51
26	A"	232	224	0.00
27	A"	130	125	4.87

Unscaled Zero Point Vibrational Energy (zpe) 21330.2 cm^-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 20553.8 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 QCISD/6-31G

A	B	C
0.88088	0.11974	0.11218

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

Geometric Data calculated at QCISD/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.089	-0.800	0.000
C2	0.000	0.729	0.000
C3	-1.469	1.224	0.000
F4	1.497	-1.191	0.000
H5	-0.367	-1.241	0.900
H6	-0.367	-1.241	-0.900
H7	0.533	1.112	-0.887
H8	0.533	1.112	0.887
H9	-1.508	2.325	0.000
H10	-2.009	0.865	-0.893
H11	-2.009	0.865	0.893

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5322	2.5545	1.4608	1.1011	1.1011	2.1539	2.1539	3.5094	2.8241	2.8241
C2	1.5322		1.5502	2.4348	2.1973	2.1973	1.1033	1.1033	2.1952	2.2033	2.2033
C3	2.5545	1.5502		3.8248	2.8464	2.8464	2.1928	2.1928	1.1015	1.1039	1.1039
F4	1.4608	2.4348	3.8248		2.0703	2.0703	2.6493	2.6493	4.6248	4.1617	4.1617
H5	1.1011	2.1973	2.8464	2.0703		1.7996	3.0888	2.5194	3.8508	3.2172	2.6711
H6	1.1011	2.1973	2.8464	2.0703	1.7996		2.5194	3.0888	3.8508	2.6711	3.2172
H7	2.1539	1.1033	2.1928	2.6493	3.0888	2.5194		1.7742	2.5345	2.5544	3.1136
H8	2.1539	1.1033	2.1928	2.6493	2.5194	3.0888	1.7742		2.5345	3.1136	2.5544
H9	3.5094	2.1952	1.1015	4.6248	3.8508	3.8508	2.5345	2.5345		1.7833	1.7833
H10	2.8241	2.2033	1.1039	4.1617	3.2172	2.6711	2.5544	3.1136	1.7833		1.7867
H11	2.8241	2.2033	1.1039	4.1617	2.6711	3.2172	3.1136	2.5544	1.7833	1.7867

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	111.941		C1	C2	H7	108.536
C1	C2	H8	108.536		C2	C1	F4	108.853
C2	C1	H5	112.077		C2	C1	H6	112.077
C2	C3	H9	110.616		C2	C3	H10	111.108
C2	C3	H11	111.108		C3	C2	H7	110.320
C3	C2	H8	110.320		F4	C1	H5	106.984
F4	C1	H6	106.984		H5	C1	H6	109.605
H7	C2	H8	107.038		H9	C3	H10	107.915
H9	C3	H11	107.915		H10	C3	H11	108.045

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/6-31G

	hartrees
Energy at 0K	-217.477959
Energy at 298.15K
HF Energy	-217.037978
Nuclear repulsion energy	128.060064

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 QCISD/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	3106	2993	26.14
2	A	3097	2984	55.87
3	A	3081	2969	39.27
4	A	3051	2940	23.62
5	A	3037	2927	20.46
6	A	3012	2902	19.67
7	A	3006	2896	25.55
8	A	1566	1509	0.60
9	A	1561	1504	7.99
10	A	1548	1491	6.18
11	A	1539	1483	1.60
12	A	1472	1418	5.50
13	A	1435	1383	8.31
14	A	1429	1377	3.21
15	A	1331	1282	0.33
16	A	1274	1227	0.35
17	A	1192	1148	1.94
18	A	1142	1100	5.15
19	A	1092	1052	11.43
20	A	967	932	28.16
21	A	939	905	20.66
22	A	876	844	5.32
23	A	788	759	1.20
24	A	477	460	4.66
25	A	315	304	2.21
26	A	227	219	2.92
27	A	144	139	3.83

Unscaled Zero Point Vibrational Energy (zpe) 21349.9 cm^-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 20572.8 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 QCISD/6-31G

A	B	C
0.45491	0.16753	0.13944

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

Geometric Data calculated at QCISD/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.796	0.560	0.301
C2	-0.612	0.669	-0.293
C3	-1.530	-0.505	0.126
F4	1.410	-0.685	-0.168
H5	1.454	1.379	-0.026
H6	0.779	0.508	1.400
H7	-0.527	0.707	-1.393
H8	-1.046	1.633	0.032
H9	-2.525	-0.410	-0.338
H10	-1.086	-1.462	-0.188
H11	-1.663	-0.530	1.222

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5317	2.5647	1.4645	1.1002	1.1012	2.1538	2.1491	3.5188	2.8055	2.8437
C2	1.5317		1.5484	2.4358	2.2007	2.1970	1.1039	1.1060	2.1973	2.1858	2.1992
C3	2.5647	1.5484		2.9599	3.5327	2.8257	2.1868	2.1940	1.1022	1.1008	1.1042
F4	1.4645	2.4358	2.9599		2.0695	2.0689	2.6806	3.3827	3.9480	2.6140	3.3764
H5	1.1002	2.2007	3.5327	2.0695		1.8023	2.4987	2.5139	4.3742	3.8148	3.8626
H6	1.1012	2.1970	2.8257	2.0689	1.8023		3.0896	2.5437	3.8453	3.1440	2.6602
H7	2.1538	1.1039	2.1868	2.6806	2.4987	3.0896		1.7767	2.5204	2.5434	3.1074
H8	2.1491	1.1060	2.1940	3.3827	2.5139	2.5437	1.7767		2.5491	3.1030	2.5440
H9	3.5188	2.1973	1.1022	3.9480	4.3742	3.8453	2.5204	2.5491		1.7890	1.7864
H10	2.8055	2.1858	1.1008	2.6140	3.8148	3.1440	2.5434	3.1030	1.7890		1.7863
H11	2.8437	2.1992	1.1042	3.3764	3.8626	2.6602	3.1074	2.5440	1.7864	1.7863

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.746		C1	C2	H7	108.520
C1	C2	H8	108.038		C2	C1	F4	108.753
C2	C1	H5	112.435		C2	C1	H6	112.081
C2	C3	H9	110.867		C2	C3	H10	110.046
C2	C3	H11	110.897		C3	C2	H7	109.944
C3	C2	H8	110.382		F4	C1	H5	106.723
F4	C1	H6	106.625		H5	C1	H6	109.906
H7	C2	H8	107.019		H9	C3	H10	108.603
H9	C3	H11	108.125		H10	C3	H11	108.220

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability