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

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

	hartrees
Energy at 0K	-216.742506
Energy at 298.15K
HF Energy	-215.998922
Nuclear repulsion energy	116.713015

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 MP2/6-311+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'	3296	3110	2.00	45.43	0.71	0.83
2	A'	3200	3019	4.11	171.13	0.10	0.19
3	A'	3186	3006	5.05	22.26	0.75	0.86
4	A'	3076	2902	28.60	153.96	0.09	0.16
5	A'	1705	1609	3.90	20.32	0.02	0.04
6	A'	1520	1434	3.84	10.12	0.57	0.73
7	A'	1456	1374	8.06	6.07	0.44	0.61
8	A'	1429	1348	9.06	2.56	0.53	0.70
9	A'	1315	1241	0.21	15.47	0.21	0.34
10	A'	1148	1083	57.79	1.75	0.63	0.78
11	A'	1016	958	33.01	4.36	0.71	0.83
12	A'	926	874	1.95	6.30	0.03	0.07
13	A'	611	577	6.60	1.37	0.71	0.83
14	A'	269	253	2.52	1.06	0.43	0.60
15	A"	3127	2950	14.89	71.12	0.75	0.86
16	A"	1287	1214	0.02	3.53	0.75	0.86
17	A"	1056	996	9.76	0.36	0.75	0.86
18	A"	1028	969	14.30	0.17	0.75	0.86
19	A"	954	900	38.56	2.03	0.75	0.86
20	A"	562	530	11.13	1.13	0.75	0.86
21	A"	176	166	3.23	0.69	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16171.0 cm^-1
Scaled (by 0.9434) Zero Point Vibrational Energy (zpe) 15255.7 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 MP2/6-311+G(3df,2p)

A	B	C
0.57820	0.20169	0.15384

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.944	-0.203	0.000
C2	0.000	0.952	0.000
C3	1.327	0.838	0.000
F4	-0.269	-1.409	0.000
H5	1.956	1.716	0.000
H6	1.802	-0.132	0.000
H7	-0.470	1.930	0.000
H8	-1.583	-0.180	0.885
H9	-1.583	-0.180	-0.885

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4914	2.4983	1.3827	3.4776	2.7468	2.1845	1.0918	1.0918
C2	1.4914		1.3317	2.3761	2.1001	2.1024	1.0852	2.1377	2.1377
C3	2.4983	1.3317		2.7563	1.0801	1.0801	2.1025	3.2073	3.2073
F4	1.3827	2.3761	2.7563		3.8363	2.4327	3.3450	2.0052	2.0052
H5	3.4776	2.1001	1.0801	3.8363		1.8544	2.4355	4.1113	4.1113
H6	2.7468	2.1024	1.0801	2.4327	1.8544		3.0678	3.4986	3.4986
H7	2.1845	1.0852	2.1025	3.3450	2.4355	3.0678		2.5443	2.5443
H8	1.0918	2.1377	3.2073	2.0052	4.1113	3.4986	2.5443		1.7708
H9	1.0918	2.1377	3.2073	2.0052	4.1113	3.4986	2.5443	1.7708

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	124.396		C1	C2	H7	115.048
C2	C1	F4	111.475		C2	C1	H8	110.749
C2	C1	H9	110.749		C2	C3	H5	120.745
C2	C3	H6	120.965		C3	C2	H7	120.556
F4	C1	H8	107.678		F4	C1	H9	107.678
H5	C3	H6	118.289

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

	hartrees
Energy at 0K	-216.742486
Energy at 298.15K
HF Energy	-215.998675
Nuclear repulsion energy	114.433092

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 MP2/6-311+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	3280	3094	5.99	52.94	0.61	0.76
2	A	3204	3023	3.95	106.34	0.19	0.32
3	A	3178	2998	5.45	76.02	0.10	0.18
4	A	3152	2974	14.28	58.77	0.75	0.85
5	A	3089	2914	26.91	117.70	0.06	0.12
6	A	1701	1604	0.31	21.45	0.04	0.07
7	A	1528	1442	3.41	3.23	0.74	0.85
8	A	1471	1388	18.62	7.80	0.54	0.70
9	A	1404	1324	10.31	3.44	0.21	0.35
10	A	1317	1242	0.09	11.90	0.28	0.43
11	A	1286	1213	4.36	6.30	0.68	0.81
12	A	1197	1129	3.60	1.35	0.55	0.71
13	A	1059	999	111.76	5.71	0.51	0.67
14	A	1031	972	37.80	1.28	0.63	0.77
15	A	1001	944	4.60	2.68	0.05	0.10
16	A	967	912	40.72	1.78	0.69	0.81
17	A	936	883	1.80	3.27	0.11	0.19
18	A	665	627	7.14	1.31	0.25	0.39
19	A	435	410	1.99	2.80	0.31	0.47
20	A	338	319	7.59	1.01	0.74	0.85
21	A	118	111	1.09	2.14	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16177.0 cm^-1
Scaled (by 0.9434) Zero Point Vibrational Energy (zpe) 15261.3 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 MP2/6-311+G(3df,2p)

A	B	C
0.90951	0.14342	0.13973

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.607	0.416	0.344
C2	0.643	-0.387	0.255
C3	1.786	0.103	-0.225
F4	-1.627	-0.214	-0.367
H5	2.688	-0.491	-0.254
H6	1.844	1.118	-0.597
H7	0.591	-1.407	0.618
H8	-0.951	0.507	1.374
H9	-0.467	1.410	-0.081

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4884	2.4793	1.3939	3.4693	2.7177	2.1987	1.0906	1.0897
C2	1.4884		1.3332	2.3607	2.1100	2.1061	1.0840	2.1435	2.1391
C3	2.4793	1.3332		3.4311	1.0806	1.0825	2.1028	3.1962	2.6087
F4	1.3939	2.3607	3.4311		4.3260	3.7256	2.7049	2.0020	2.0158
H5	3.4693	2.1100	1.0806	4.3260		1.8490	2.4493	4.1102	3.6878
H6	2.7177	2.1061	1.0825	3.7256	1.8490		3.0702	3.4751	2.3865
H7	2.1987	1.0840	2.1028	2.7049	2.4493	3.0702		2.5720	3.0895
H8	1.0906	2.1435	3.1962	2.0020	4.1102	3.4751	2.5720		1.7796
H9	1.0897	2.1391	2.6087	2.0158	3.6878	2.3865	3.0895	1.7796

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	122.872		C1	C2	H7	116.579
C2	C1	F4	109.933		C2	C1	H8	111.507
C2	C1	H9	111.196		C2	C3	H5	121.532
C2	C3	H6	120.992		C3	C2	H7	120.544
F4	C1	H8	106.739		F4	C1	H9	107.885
H5	C3	H6	117.475

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability