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

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

	hartrees
Energy at 0K	-216.909457
Energy at 298.15K
HF Energy	-216.723005
Nuclear repulsion energy	116.452400

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'	3301	3131	7.09	50.24	0.73	0.85
2	A'	3215	3049	5.07	130.78	0.12	0.21
3	A'	3194	3029	11.99	44.21	0.51	0.68
4	A'	3063	2905	42.69	146.52	0.11	0.20
5	A'	1744	1654	2.54	9.99	0.12	0.21
6	A'	1557	1477	1.38	19.62	0.61	0.76
7	A'	1481	1405	6.76	11.64	0.49	0.66
8	A'	1456	1381	18.70	9.60	0.72	0.84
9	A'	1338	1269	0.30	17.03	0.39	0.56
10	A'	1154	1095	42.37	2.15	0.72	0.84
11	A'	1031	978	35.39	5.12	0.75	0.86
12	A'	930	882	1.93	4.68	0.16	0.27
13	A'	613	581	5.04	1.55	0.73	0.84
14	A'	277	263	2.60	0.85	0.53	0.69
15	A"	3101	2941	43.02	93.03	0.75	0.86
16	A"	1280	1214	0.02	11.41	0.75	0.86
17	A"	1074	1018	10.10	0.35	0.75	0.86
18	A"	1036	983	13.76	0.02	0.75	0.86
19	A"	951	902	36.91	0.36	0.75	0.86
20	A"	566	537	7.86	12.20	0.75	0.86
21	A"	173	164	2.91	5.67	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16267.7 cm^-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 15428.3 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
0.57176	0.20201	0.15358

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	-0.948	-0.201	0.000
C2	0.000	0.957	0.000
C3	1.326	0.833	0.000
F4	-0.265	-1.410	0.000
H5	1.974	1.702	0.000
H6	1.796	-0.143	0.000
H7	-0.470	1.939	0.000
H8	-1.594	-0.175	0.886
H9	-1.594	-0.175	-0.886

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4967	2.4985	1.3884	3.4871	2.7444	2.1922	1.0968	1.0968
C2	1.4967		1.3322	2.3818	2.1101	2.1060	1.0881	2.1470	2.1470
C3	2.4985	1.3322		2.7502	1.0835	1.0830	2.1093	3.2145	3.2145
F4	1.3884	2.3818	2.7502		3.8335	2.4191	3.3546	2.0187	2.0187
H5	3.4871	2.1101	1.0835	3.8335		1.8531	2.4559	4.1284	4.1284
H6	2.7444	2.1060	1.0830	2.4191	1.8531		3.0768	3.5041	3.5041
H7	2.1922	1.0881	2.1093	3.3546	2.4559	3.0768		2.5530	2.5530
H8	1.0968	2.1470	3.2145	2.0187	4.1284	3.5041	2.5530		1.7717
H9	1.0968	2.1470	3.2145	2.0187	4.1284	3.5041	2.5530	1.7717

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	123.958		C1	C2	H7	115.106
C2	C1	F4	111.234		C2	C1	H8	110.809
C2	C1	H9	110.809		C2	C3	H5	121.385
C2	C3	H6	121.024		C3	C2	H7	120.936
F4	C1	H8	108.063		F4	C1	H9	108.063
H5	C3	H6	117.592

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

	hartrees
Energy at 0K	-216.908311
Energy at 298.15K
HF Energy	-216.721937
Nuclear repulsion energy	113.994594

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	3280	3110	14.01	60.06	0.61	0.75
2	A	3209	3044	6.60	111.33	0.24	0.39
3	A	3192	3027	10.38	55.00	0.12	0.22
4	A	3129	2967	35.21	63.78	0.74	0.85
5	A	3076	2917	40.63	110.87	0.12	0.21
6	A	1741	1651	0.36	10.60	0.12	0.22
7	A	1559	1479	0.48	10.34	0.68	0.81
8	A	1501	1423	19.12	11.51	0.54	0.70
9	A	1431	1357	22.16	5.47	0.67	0.80
10	A	1338	1269	0.11	14.02	0.47	0.64
11	A	1287	1220	3.42	15.40	0.73	0.84
12	A	1206	1144	2.03	2.08	0.70	0.82
13	A	1076	1021	100.12	5.84	0.52	0.68
14	A	1043	989	30.11	1.00	0.61	0.76
15	A	1010	958	3.08	1.14	0.17	0.30
16	A	963	914	38.53	0.41	0.45	0.62
17	A	946	898	2.93	2.87	0.19	0.32
18	A	657	623	6.17	7.15	0.69	0.81
19	A	440	418	2.18	4.41	0.52	0.68
20	A	328	311	6.59	4.26	0.75	0.86
21	A	115	109	1.03	6.32	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16263.2 cm^-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 15424.1 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 B2PLYP=FULL/6-31G*

A	B	C
0.94431	0.14141	0.13633

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	-0.606	0.445	0.300
C2	0.641	-0.376	0.242
C3	1.810	0.083	-0.208
F4	-1.651	-0.236	-0.329
H5	2.704	-0.529	-0.205
H6	1.914	1.093	-0.594
H7	0.553	-1.392	0.618
H8	-0.914	0.626	1.335
H9	-0.468	1.409	-0.199

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4940	2.4946	1.3969	3.4870	2.7508	2.1952	1.0958	1.0943
C2	1.4940		1.3336	2.3671	2.1162	2.1156	1.0872	2.1487	2.1475
C3	2.4946	1.3336		3.4779	1.0841	1.0861	2.1067	3.1772	2.6357
F4	1.3969	2.3671	3.4779		4.3673	3.8140	2.6637	2.0140	2.0302
H5	3.4870	2.1162	1.0841	4.3673		1.8462	2.4593	4.0983	3.7177
H6	2.7508	2.1156	1.0861	3.8140	1.8462		3.0816	3.4549	2.4351
H7	2.1952	1.0872	2.1067	2.6637	2.4593	3.0816		2.5958	3.0916
H8	1.0958	2.1487	3.1772	2.0140	4.0983	3.4549	2.5958		1.7796
H9	1.0943	2.1475	2.6357	2.0302	3.7177	2.4351	3.0916	1.7796

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	123.728		C1	C2	H7	115.622
C2	C1	F4	109.890		C2	C1	H8	111.199
C2	C1	H9	111.197		C2	C3	H5	121.825
C2	C3	H6	121.599		C3	C2	H7	120.637
F4	C1	H8	107.178		F4	C1	H9	108.557
H5	C3	H6	116.576

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability