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

Energy calculated at MP2=FULL/6-311+G(3df,2p)

	hartrees
Energy at 0K	-216.831877
Energy at 298.15K
HF Energy	-215.999173
Nuclear repulsion energy	116.936337

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 MP2=FULL/6-311+G(3df,2p)

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'	3308	3119	1.87	45.18	0.71	0.83
2	A'	3211	3027	3.94	169.95	0.10	0.19
3	A'	3197	3014	4.90	22.17	0.75	0.86
4	A'	3087	2910	28.17	153.76	0.09	0.16
5	A'	1713	1615	3.94	20.76	0.02	0.04
6	A'	1523	1436	4.26	10.16	0.57	0.72
7	A'	1459	1376	8.80	5.91	0.45	0.62
8	A'	1433	1351	8.24	2.69	0.52	0.68
9	A'	1317	1242	0.19	15.30	0.21	0.35
10	A'	1153	1087	58.40	1.72	0.65	0.79
11	A'	1018	960	32.34	4.32	0.70	0.82
12	A'	932	878	2.03	6.16	0.03	0.07
13	A'	614	579	6.51	1.35	0.71	0.83
14	A'	270	254	2.50	1.06	0.43	0.60
15	A"	3137	2958	14.48	70.95	0.75	0.86
16	A"	1292	1218	0.02	3.52	0.75	0.86
17	A"	1060	999	9.48	0.41	0.75	0.86
18	A"	1032	972	13.60	0.17	0.75	0.86
19	A"	958	903	39.57	2.02	0.75	0.86
20	A"	565	533	11.21	1.11	0.75	0.86
21	A"	178	168	3.25	0.69	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16228.4 cm^-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 15298.6 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 MP2=FULL/6-311+G(3df,2p)

A	B	C
0.58069	0.20240	0.15442

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

Geometric Data calculated at MP2=FULL/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.942	-0.202	0.000
C2	0.000	0.949	0.000
C3	1.324	0.837	0.000
F4	-0.269	-1.407	0.000
H5	1.953	1.714	0.000
H6	1.799	-0.131	0.000
H7	-0.469	1.926	0.000
H8	-1.580	-0.178	0.884
H9	-1.580	-0.178	-0.884

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4872	2.4928	1.3802	3.4707	2.7420	2.1795	1.0903	1.0903
C2	1.4872		1.3291	2.3715	2.0968	2.0989	1.0836	2.1327	2.1327
C3	2.4928	1.3291		2.7521	1.0785	1.0785	2.0983	3.2009	3.2009
F4	1.3802	2.3715	2.7521		3.8305	2.4301	3.3389	2.0021	2.0021
H5	3.4707	2.0968	1.0785	3.8305		1.8512	2.4312	4.1034	4.1034
H6	2.7420	2.0989	1.0785	2.4301	1.8512		3.0625	3.4931	3.4931
H7	2.1795	1.0836	2.0983	3.3389	2.4312	3.0625		2.5382	2.5382
H8	1.0903	2.1327	3.2009	2.0021	4.1034	3.4931	2.5382		1.7677
H9	1.0903	2.1327	3.2009	2.0021	4.1034	3.4931	2.5382	1.7677

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	124.443		C1	C2	H7	115.046
C2	C1	F4	111.542		C2	C1	H8	110.731
C2	C1	H9	110.731		C2	C3	H5	120.786
C2	C3	H6	120.979		C3	C2	H7	120.512
F4	C1	H8	107.692		F4	C1	H9	107.692
H5	C3	H6	118.235

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/6-311+G(3df,2p)

	hartrees
Energy at 0K	-216.831787
Energy at 298.15K
HF Energy	-215.998938
Nuclear repulsion energy	114.659936

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 MP2=FULL/6-311+G(3df,2p)

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	3291	3102	5.76	52.68	0.61	0.76
2	A	3214	3030	3.85	106.31	0.19	0.32
3	A	3188	3006	5.28	75.00	0.10	0.17
4	A	3162	2980	14.13	58.47	0.74	0.85
5	A	3099	2921	26.70	117.71	0.06	0.12
6	A	1709	1611	0.31	21.84	0.04	0.07
7	A	1532	1444	3.59	3.25	0.74	0.85
8	A	1474	1389	19.47	7.66	0.56	0.71
9	A	1408	1327	9.63	3.45	0.21	0.35
10	A	1318	1243	0.12	11.84	0.28	0.44
11	A	1291	1217	4.45	6.14	0.68	0.81
12	A	1201	1132	3.69	1.33	0.54	0.70
13	A	1065	1004	111.25	5.60	0.51	0.68
14	A	1035	976	36.09	1.32	0.63	0.78
15	A	1005	948	4.15	2.68	0.05	0.10
16	A	971	916	42.44	1.76	0.68	0.81
17	A	939	886	1.78	3.19	0.11	0.20
18	A	669	630	7.25	1.30	0.25	0.40
19	A	437	412	2.05	2.78	0.31	0.47
20	A	340	320	7.53	1.00	0.74	0.85
21	A	118	111	1.08	2.14	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16232.8 cm^-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 15302.7 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 MP2=FULL/6-311+G(3df,2p)

A	B	C
0.91395	0.14398	0.14026

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

Geometric Data calculated at MP2=FULL/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.605	0.415	0.342
C2	0.642	-0.385	0.255
C3	1.783	0.102	-0.225
F4	-1.624	-0.214	-0.365
H5	2.683	-0.492	-0.253
H6	1.843	1.115	-0.597
H7	0.589	-1.404	0.619
H8	-0.948	0.509	1.371
H9	-0.466	1.408	-0.083

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4844	2.4744	1.3910	3.4629	2.7143	2.1935	1.0891	1.0882
C2	1.4844		1.3305	2.3556	2.1066	2.1028	1.0826	2.1386	2.1345
C3	2.4744	1.3305		3.4248	1.0791	1.0810	2.0987	3.1893	2.6044
F4	1.3910	2.3556	3.4248		4.3182	3.7208	2.6985	1.9992	2.0127
H5	3.4629	2.1066	1.0791	4.3182		1.8456	2.4449	4.1021	3.6819
H6	2.7143	2.1028	1.0810	3.7208	1.8456		3.0653	3.4693	2.3842
H7	2.1935	1.0826	2.0987	2.6985	2.4449	3.0653		2.5666	3.0836
H8	1.0891	2.1386	3.1893	1.9992	4.1021	3.4693	2.5666		1.7761
H9	1.0882	2.1345	2.6044	2.0127	3.6819	2.3842	3.0836	1.7761

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	122.958		C1	C2	H7	116.538
C2	C1	F4	109.971		C2	C1	H8	111.479
C2	C1	H9	111.202		C2	C3	H5	121.568
C2	C3	H6	121.032		C3	C2	H7	120.498
F4	C1	H8	106.794		F4	C1	H9	107.922
H5	C3	H6	117.399

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability