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

Energy calculated at MP2=FULL/aug-cc-pVTZ

	hartrees
Energy at 0K	-216.836401
Energy at 298.15K
HF Energy	-216.006068
Nuclear repulsion energy	117.006681

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/aug-cc-pVTZ

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'	3286	3126	2.02	43.91	0.70	0.82
2	A'	3213	3057	3.85	178.32	0.09	0.16
3	A'	3187	3032	5.47	26.18	0.72	0.84
4	A'	3085	2935	28.31	165.06	0.08	0.15
5	A'	1723	1639	4.02	21.66	0.02	0.04
6	A'	1532	1457	3.49	9.98	0.56	0.71
7	A'	1466	1394	8.00	6.52	0.38	0.55
8	A'	1436	1366	9.89	2.32	0.52	0.68
9	A'	1317	1253	0.22	15.61	0.19	0.33
10	A'	1144	1089	57.58	1.71	0.64	0.78
11	A'	1014	965	31.92	4.09	0.68	0.81
12	A'	934	888	2.98	6.35	0.04	0.07
13	A'	613	583	6.63	1.22	0.70	0.83
14	A'	271	258	2.47	1.03	0.40	0.57
15	A"	3128	2976	14.05	70.61	0.75	0.86
16	A"	1293	1230	0.00	3.25	0.75	0.86
17	A"	1070	1018	13.35	0.48	0.75	0.86
18	A"	1042	991	8.01	0.19	0.75	0.86
19	A"	965	918	40.81	1.70	0.75	0.86
20	A"	576	548	10.95	0.99	0.75	0.86
21	A"	185	176	3.22	0.72	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16239.2 cm^-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 15450.0 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/aug-cc-pVTZ

A	B	C
0.57983	0.20309	0.15476

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

Geometric Data calculated at MP2=FULL/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.942	-0.198	0.000
C2	0.000	0.948	0.000
C3	1.322	0.835	0.000
F4	-0.267	-1.407	0.000
H5	1.950	1.710	0.000
H6	1.792	-0.134	0.000
H7	-0.464	1.924	0.000
H8	-1.578	-0.176	0.884
H9	-1.578	-0.176	-0.884

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4836	2.4889	1.3850	3.4646	2.7352	2.1752	1.0894	1.0894
C2	1.4836		1.3272	2.3700	2.0934	2.0937	1.0809	2.1303	2.1303
C3	2.4889	1.3272		2.7475	1.0769	1.0769	2.0927	3.1966	3.1966
F4	1.3850	2.3700	2.7475		3.8245	2.4203	3.3369	2.0038	2.0038
H5	3.4646	2.0934	1.0769	3.8245		1.8510	2.4237	4.0974	4.0974
H6	2.7352	2.0937	1.0769	2.4203	1.8510		3.0544	3.4847	3.4847
H7	2.1752	1.0809	2.0927	3.3369	2.4237	3.0544		2.5371	2.5371
H8	1.0894	2.1303	3.1966	2.0038	4.0974	3.4847	2.5371		1.7684
H9	1.0894	2.1303	3.1966	2.0038	4.0974	3.4847	2.5371	1.7684

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	124.523		C1	C2	H7	115.133
C2	C1	F4	111.373		C2	C1	H8	110.846
C2	C1	H9	110.846		C2	C3	H5	120.734
C2	C3	H6	120.770		C3	C2	H7	120.344
F4	C1	H8	107.557		F4	C1	H9	107.557
H5	C3	H6	118.496

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/aug-cc-pVTZ

	hartrees
Energy at 0K	-216.836093
Energy at 298.15K
HF Energy	-216.005912
Nuclear repulsion energy	114.688559

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/aug-cc-pVTZ

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	3268	3110	6.23	54.28	0.51	0.68
2	A	3209	3053	1.73	145.45	0.16	0.27
3	A	3183	3029	6.55	45.57	0.11	0.19
4	A	3147	2994	14.53	57.60	0.75	0.86
5	A	3094	2944	26.71	124.74	0.06	0.11
6	A	1717	1633	0.30	22.50	0.04	0.07
7	A	1539	1464	3.68	3.07	0.72	0.84
8	A	1477	1405	18.54	8.33	0.50	0.67
9	A	1407	1339	11.48	3.38	0.19	0.32
10	A	1315	1251	0.10	12.27	0.28	0.44
11	A	1289	1226	4.63	5.20	0.69	0.82
12	A	1196	1138	3.75	1.16	0.49	0.66
13	A	1058	1007	107.45	5.61	0.52	0.68
14	A	1038	988	38.04	1.61	0.61	0.76
15	A	1006	957	3.86	2.89	0.05	0.10
16	A	972	924	44.61	1.47	0.64	0.78
17	A	935	889	1.52	3.23	0.12	0.22
18	A	669	636	6.91	1.35	0.22	0.36
19	A	437	416	2.12	2.86	0.29	0.45
20	A	338	321	7.34	1.00	0.73	0.85
21	A	119	113	1.06	2.11	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16205.9 cm^-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 15418.3 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 MP2=FULL/aug-cc-pVTZ

A	B	C
0.91832	0.14399	0.14012

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

Geometric Data calculated at MP2=FULL/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.601	0.420	0.337
C2	0.641	-0.382	0.255
C3	1.783	0.098	-0.225
F4	-1.628	-0.218	-0.360
H5	2.680	-0.498	-0.245
H6	1.843	1.107	-0.603
H7	0.588	-1.396	0.624
H8	-0.940	0.529	1.366
H9	-0.460	1.404	-0.104

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4813	2.4709	1.3953	3.4571	2.7072	2.1896	1.0882	1.0877
C2	1.4813		1.3288	2.3562	2.1030	2.0975	1.0799	2.1361	2.1292
C3	2.4709	1.3288		3.4281	1.0774	1.0793	2.0933	3.1826	2.5985
F4	1.3953	2.3562	3.4281		4.3185	3.7228	2.6949	2.0024	2.0152
H5	3.4571	2.1030	1.0774	4.3185		1.8457	2.4375	4.0933	3.6743
H6	2.7072	2.0975	1.0793	3.7228	1.8457		3.0572	3.4569	2.3747
H7	2.1896	1.0799	2.0933	2.6949	2.4375	3.0572		2.5669	3.0771
H8	1.0882	2.1361	3.1826	2.0024	4.0933	3.4569	2.5669		1.7765
H9	1.0877	2.1292	2.5985	2.0152	3.6743	2.3747	3.0771	1.7765

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	123.019		C1	C2	H7	116.624
C2	C1	F4	109.953		C2	C1	H8	111.555
C2	C1	H9	111.025		C2	C3	H5	121.499
C2	C3	H6	120.801		C3	C2	H7	120.350
F4	C1	H8	106.821		F4	C1	H9	107.866
H5	C3	H6	117.699

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability