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

Energy calculated at B2PLYP=FULL/6-311G*

	hartrees
Energy at 0K	-216.999309
Energy at 298.15K
HF Energy	-216.779517
Nuclear repulsion energy	116.455054

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/6-311G*

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'	3270	3270	8.60	54.68	0.73	0.84
2	A'	3183	3183	6.14	152.52	0.15	0.26
3	A'	3167	3167	14.61	38.49	0.62	0.76
4	A'	3056	3056	42.55	161.22	0.11	0.21
5	A'	1724	1724	3.56	13.29	0.10	0.19
6	A'	1536	1536	2.66	15.79	0.61	0.76
7	A'	1468	1468	7.09	9.55	0.52	0.69
8	A'	1444	1444	13.92	7.17	0.74	0.85
9	A'	1330	1330	0.11	16.56	0.32	0.48
10	A'	1142	1142	43.85	2.13	0.75	0.85
11	A'	1023	1023	44.94	4.74	0.71	0.83
12	A'	921	921	2.46	4.07	0.13	0.22
13	A'	616	616	6.27	1.74	0.74	0.85
14	A'	273	273	2.64	1.11	0.53	0.69
15	A"	3096	3096	38.08	94.08	0.75	0.86
16	A"	1284	1284	0.03	9.05	0.75	0.86
17	A"	1061	1061	12.00	0.65	0.75	0.86
18	A"	1026	1026	17.06	0.16	0.75	0.86
19	A"	941	941	46.43	1.00	0.75	0.86
20	A"	562	562	11.30	7.80	0.75	0.86
21	A"	175	175	3.00	4.12	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16148.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16148.5 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/6-311G*

A	B	C
0.57602	0.20069	0.15312

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

Geometric Data calculated at B2PLYP=FULL/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.945	-0.203	0.000
C2	0.000	0.955	0.000
C3	1.326	0.843	0.000
F4	-0.267	-1.415	0.000
H5	1.963	1.718	0.000
H6	1.806	-0.127	0.000
H7	-0.474	1.934	0.000
H8	-1.586	-0.181	0.887
H9	-1.586	-0.181	-0.887

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4951	2.4999	1.3878	3.4855	2.7517	2.1888	1.0945	1.0945
C2	1.4951		1.3303	2.3850	2.1062	2.1053	1.0877	2.1433	2.1433
C3	2.4999	1.3303		2.7629	1.0827	1.0823	2.1048	3.2114	3.2114
F4	1.3878	2.3850	2.7629		3.8455	2.4404	3.3552	2.0116	2.0116
H5	3.4855	2.1062	1.0827	3.8455		1.8516	2.4471	4.1221	4.1221
H6	2.7517	2.1053	1.0823	2.4404	1.8516		3.0737	3.5063	3.5063
H7	2.1888	1.0877	2.1048	3.3552	2.4471	3.0737		2.5490	2.5490
H8	1.0945	2.1433	3.2114	2.0116	4.1221	3.5063	2.5490		1.7732
H9	1.0945	2.1433	3.2114	2.0116	4.1221	3.5063	2.5490	1.7732

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	124.343		C1	C2	H7	114.958
C2	C1	F4	111.587		C2	C1	H8	110.767
C2	C1	H9	110.767		C2	C3	H5	121.238
C2	C3	H6	121.189		C3	C2	H7	120.699
F4	C1	H8	107.687		F4	C1	H9	107.687
H5	C3	H6	117.573

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B2PLYP=FULL/6-311G*

	hartrees
Energy at 0K	-216.998283
Energy at 298.15K
HF Energy	-216.778477
Nuclear repulsion energy	114.070097

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/6-311G*

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	3251	3251	16.98	63.80	0.61	0.76
2	A	3183	3183	9.29	111.47	0.27	0.42
3	A	3161	3161	13.07	72.59	0.15	0.27
4	A	3125	3125	29.89	72.09	0.73	0.85
5	A	3071	3071	41.20	119.67	0.10	0.18
6	A	1720	1720	0.49	13.64	0.12	0.22
7	A	1539	1539	1.93	7.33	0.71	0.83
8	A	1487	1487	22.14	9.53	0.62	0.76
9	A	1422	1422	14.60	4.49	0.50	0.67
10	A	1329	1329	0.11	12.69	0.38	0.55
11	A	1289	1289	3.76	13.77	0.71	0.83
12	A	1199	1199	2.21	1.34	0.74	0.85
13	A	1050	1050	103.45	4.65	0.60	0.75
14	A	1032	1032	45.77	1.68	0.70	0.83
15	A	1001	1001	3.64	0.99	0.18	0.30
16	A	954	954	49.62	1.02	0.46	0.63
17	A	941	941	2.82	2.66	0.17	0.29
18	A	655	655	7.78	4.41	0.62	0.77
19	A	440	440	2.81	4.24	0.49	0.66
20	A	332	332	7.24	3.37	0.75	0.86
21	A	116	116	1.17	5.69	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16147.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16147.3 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/6-311G*

A	B	C
0.94064	0.14156	0.13677

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

Geometric Data calculated at B2PLYP=FULL/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.605	0.440	0.308
C2	0.643	-0.375	0.245
C3	1.807	0.086	-0.211
F4	-1.649	-0.232	-0.335
H5	2.700	-0.526	-0.213
H6	1.907	1.096	-0.596
H7	0.561	-1.393	0.617
H8	-0.924	0.599	1.341
H9	-0.475	1.407	-0.182

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4926	2.4922	1.3979	3.4830	2.7490	2.1942	1.0933	1.0918
C2	1.4926		1.3318	2.3688	2.1128	2.1136	1.0865	2.1465	2.1471
C3	2.4922	1.3318		3.4720	1.0831	1.0852	2.1035	3.1825	2.6365
F4	1.3979	2.3688	3.4720		4.3607	3.8046	2.6711	2.0069	2.0222
H5	3.4830	2.1128	1.0831	4.3607		1.8451	2.4536	4.1009	3.7174
H6	2.7490	2.1136	1.0852	3.8046	1.8451		3.0783	3.4657	2.4375
H7	2.1942	1.0865	2.1035	2.6711	2.4536	3.0783		2.5879	3.0904
H8	1.0933	2.1465	3.1825	2.0069	4.1009	3.4657	2.5879		1.7817
H9	1.0918	2.1471	2.6365	2.0222	3.7174	2.4375	3.0904	1.7817

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	123.764		C1	C2	H7	115.692
C2	C1	F4	110.034		C2	C1	H8	111.278
C2	C1	H9	111.419		C2	C3	H5	121.729
C2	C3	H6	121.636		C3	C2	H7	120.536
F4	C1	H8	106.701		F4	C1	H9	107.995
H5	C3	H6	116.634

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability