All results from a given calculation for CH₂CHCH₂F (Allyl Fluoride)

Energy calculated at B2PLYP=FULL/6-31G**

	hartrees
Energy at 0K	-216.927415
Energy at 298.15K
HF Energy	-216.731287
Nuclear repulsion energy	116.551064

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=FULL/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'	3309	3309	6.56	50.38	0.73	0.84
2	A'	3217	3217	5.19	139.26	0.12	0.21
3	A'	3199	3199	10.64	36.17	0.60	0.75
4	A'	3061	3061	42.88	148.95	0.11	0.20
5	A'	1742	1742	2.66	10.54	0.12	0.22
6	A'	1543	1543	1.62	18.59	0.62	0.76
7	A'	1473	1473	7.35	11.93	0.50	0.66
8	A'	1448	1448	17.07	8.59	0.73	0.84
9	A'	1333	1333	0.38	17.35	0.39	0.56
10	A'	1153	1153	44.33	2.10	0.72	0.84
11	A'	1028	1028	32.76	5.21	0.75	0.85
12	A'	928	928	1.83	4.69	0.15	0.27
13	A'	612	612	5.16	1.51	0.73	0.85
14	A'	275	275	2.61	0.86	0.53	0.69
15	A"	3102	3102	42.01	92.33	0.75	0.86
16	A"	1278	1278	0.03	10.90	0.75	0.86
17	A"	1068	1068	10.71	0.38	0.75	0.86
18	A"	1037	1037	12.16	0.01	0.75	0.86
19	A"	953	953	34.54	0.33	0.75	0.86
20	A"	567	567	7.40	11.86	0.75	0.86
21	A"	175	175	2.83	5.54	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16249.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16249.7 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 B2PLYP=FULL/6-31G**

A	B	C
0.57201	0.20253	0.15388

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

Geometric Data calculated at B2PLYP=FULL/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.947	-0.200	0.000
C2	0.000	0.958	0.000
C3	1.326	0.831	0.000
F4	-0.264	-1.408	0.000
H5	1.974	1.697	0.000
H6	1.788	-0.146	0.000
H7	-0.468	1.938	0.000
H8	-1.593	-0.173	0.884
H9	-1.593	-0.173	-0.884

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4959	2.4960	1.3880	3.4830	2.7363	2.1911	1.0955	1.0955
C2	1.4959		1.3316	2.3807	2.1077	2.1015	1.0862	2.1443	2.1443
C3	2.4960	1.3316		2.7465	1.0815	1.0812	2.1075	3.2108	3.2108
F4	1.3880	2.3807	2.7465		3.8278	2.4098	3.3525	2.0187	2.0187
H5	3.4830	2.1077	1.0815	3.8278		1.8522	2.4536	4.1232	4.1232
H6	2.7363	2.1015	1.0812	2.4098	1.8522		3.0714	3.4954	3.4954
H7	2.1911	1.0862	2.1075	3.3525	2.4536	3.0714		2.5500	2.5500
H8	1.0955	2.1443	3.2108	2.0187	4.1232	3.4954	2.5500		1.7690
H9	1.0955	2.1443	3.2108	2.0187	4.1232	3.4954	2.5500	1.7690

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	123.840		C1	C2	H7	115.190
C2	C1	F4	111.228		C2	C1	H8	110.725
C2	C1	H9	110.725		C2	C3	H5	121.369
C2	C3	H6	120.795		C3	C2	H7	120.970
F4	C1	H8	108.178		F4	C1	H9	108.178
H5	C3	H6	117.836

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B2PLYP=FULL/6-31G**

	hartrees
Energy at 0K	-216.926152
Energy at 298.15K
HF Energy	-216.730088
Nuclear repulsion energy	114.066706

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=FULL/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	3287	3287	13.32	59.45	0.61	0.76
2	A	3214	3214	6.65	109.03	0.24	0.39
3	A	3193	3193	9.19	59.27	0.12	0.21
4	A	3129	3129	34.57	63.07	0.74	0.85
5	A	3074	3074	40.86	112.46	0.11	0.20
6	A	1740	1740	0.35	10.92	0.12	0.22
7	A	1546	1546	0.51	9.95	0.68	0.81
8	A	1494	1494	18.52	11.44	0.54	0.70
9	A	1424	1424	21.29	5.15	0.65	0.79
10	A	1332	1332	0.13	14.09	0.46	0.63
11	A	1283	1283	3.50	14.83	0.73	0.84
12	A	1201	1201	2.20	2.10	0.70	0.82
13	A	1078	1078	99.49	5.72	0.52	0.68
14	A	1044	1044	29.24	0.95	0.64	0.78
15	A	1006	1006	3.57	1.30	0.18	0.30
16	A	964	964	35.81	0.36	0.48	0.65
17	A	943	943	2.76	2.85	0.19	0.32
18	A	657	657	5.88	6.97	0.68	0.81
19	A	440	440	2.07	4.37	0.51	0.68
20	A	328	328	6.50	4.17	0.75	0.86
21	A	114	114	1.01	6.25	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16245.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16245.2 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=FULL/6-31G**

A	B	C
0.94575	0.14152	0.13647

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

Geometric Data calculated at B2PLYP=FULL/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.605	0.443	0.300
C2	0.642	-0.376	0.242
C3	1.809	0.084	-0.209
F4	-1.651	-0.234	-0.329
H5	2.702	-0.527	-0.205
H6	1.909	1.092	-0.593
H7	0.556	-1.391	0.618
H8	-0.910	0.622	1.336
H9	-0.466	1.408	-0.194

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4934	2.4931	1.3963	3.4833	2.7464	2.1941	1.0945	1.0930
C2	1.4934		1.3329	2.3672	2.1133	2.1123	1.0854	2.1454	2.1451
C3	2.4931	1.3329		3.4767	1.0821	1.0841	2.1042	3.1731	2.6321
F4	1.3963	2.3672	3.4767		4.3646	3.8089	2.6657	2.0138	2.0298
H5	3.4833	2.1133	1.0821	4.3646		1.8444	2.4551	4.0917	3.7122
H6	2.7464	2.1123	1.0841	3.8089	1.8444		3.0766	3.4488	2.4292
H7	2.1941	1.0854	2.1042	2.6657	2.4551	3.0766		2.5919	3.0884
H8	1.0945	2.1454	3.1731	2.0138	4.0917	3.4488	2.5919		1.7769
H9	1.0930	2.1451	2.6321	2.0298	3.7122	2.4292	3.0884	1.7769

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	123.692		C1	C2	H7	115.697
C2	C1	F4	109.965		C2	C1	H8	111.058
C2	C1	H9	111.126		C2	C3	H5	121.764
C2	C3	H6	121.494		C3	C2	H7	120.595
F4	C1	H8	107.280		F4	C1	H9	108.653
H5	C3	H6	116.742

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability