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

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

	hartrees
Energy at 0K	-216.946165
Energy at 298.15K
HF Energy	-216.746117
Nuclear repulsion energy	115.992029

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/6-31+G**

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	3140	5.04	52.79	0.73	0.84
2	A'	3209	3052	4.56	156.39	0.14	0.24
3	A'	3192	3035	11.00	45.45	0.50	0.67
4	A'	3081	2930	33.65	156.69	0.12	0.21
5	A'	1726	1641	4.49	29.78	0.04	0.08
6	A'	1523	1448	2.12	15.03	0.65	0.79
7	A'	1470	1398	5.80	8.68	0.43	0.61
8	A'	1428	1358	16.21	7.60	0.75	0.86
9	A'	1328	1263	0.21	18.62	0.25	0.39
10	A'	1130	1075	43.08	1.67	0.72	0.84
11	A'	1010	961	55.25	5.86	0.72	0.84
12	A'	918	873	5.05	6.36	0.05	0.10
13	A'	607	578	7.04	2.23	0.74	0.85
14	A'	263	250	2.93	1.26	0.55	0.71
15	A"	3128	2975	21.61	88.24	0.75	0.86
16	A"	1265	1203	0.03	6.88	0.75	0.86
17	A"	1054	1002	15.29	0.80	0.75	0.86
18	A"	1022	972	16.82	0.17	0.75	0.86
19	A"	952	905	46.20	3.13	0.75	0.86
20	A"	559	532	13.11	3.15	0.75	0.86
21	A"	160	153	3.96	1.47	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16162.9 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 15370.9 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/6-31+G**

A	B	C
0.57196	0.19869	0.15169

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

Geometric Data calculated at B2PLYP=FULL/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.950	-0.200	0.000
C2	0.000	0.956	0.000
C3	1.331	0.851	0.000
F4	-0.268	-1.424	0.000
H5	1.958	1.733	0.000
H6	1.818	-0.115	0.000
H7	-0.478	1.932	0.000
H8	-1.588	-0.188	0.888
H9	-1.588	-0.188	-0.888

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4957	2.5111	1.4017	3.4913	2.7691	2.1835	1.0936	1.0936
C2	1.4957		1.3350	2.3950	2.1064	2.1100	1.0870	2.1489	2.1489
C3	2.5111	1.3350		2.7806	1.0821	1.0819	2.1072	3.2228	3.2228
F4	1.4017	2.3950	2.7806		3.8627	2.4625	3.3630	2.0149	2.0149
H5	3.4913	2.1064	1.0821	3.8627		1.8534	2.4437	4.1291	4.1291
H6	2.7691	2.1100	1.0819	2.4625	1.8534		3.0760	3.5204	3.5204
H7	2.1835	1.0870	2.1072	3.3630	2.4437	3.0760		2.5527	2.5527
H8	1.0936	2.1489	3.2228	2.0149	4.1291	3.5204	2.5527		1.7764
H9	1.0936	2.1489	3.2228	2.0149	4.1291	3.5204	2.5527	1.7764

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	124.916		C1	C2	H7	114.507
C2	C1	F4	111.458		C2	C1	H8	111.232
C2	C1	H9	111.232		C2	C3	H5	120.898
C2	C3	H6	121.263		C3	C2	H7	120.576
F4	C1	H8	107.050		F4	C1	H9	107.050
H5	C3	H6	117.840

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

	hartrees
Energy at 0K	-216.946574
Energy at 298.15K
HF Energy	-216.746174
Nuclear repulsion energy	113.764827

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/6-31+G**

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	3284	3123	11.14	63.34	0.61	0.76
2	A	3213	3055	6.69	107.88	0.25	0.39
3	A	3190	3033	8.74	75.96	0.15	0.26
4	A	3157	3002	19.02	70.35	0.75	0.85
5	A	3096	2944	31.62	115.21	0.09	0.16
6	A	1721	1637	0.27	33.56	0.06	0.10
7	A	1532	1457	3.01	5.65	0.74	0.85
8	A	1483	1411	16.08	12.49	0.51	0.68
9	A	1402	1334	19.87	6.24	0.44	0.61
10	A	1329	1264	0.07	15.01	0.31	0.47
11	A	1272	1210	3.81	12.23	0.68	0.81
12	A	1195	1137	2.45	1.40	0.56	0.72
13	A	1031	980	12.92	0.38	0.74	0.85
14	A	1018	968	155.33	8.39	0.55	0.71
15	A	996	947	3.94	2.37	0.06	0.10
16	A	966	919	51.33	2.58	0.70	0.82
17	A	940	894	6.45	4.39	0.16	0.28
18	A	659	627	7.79	2.20	0.45	0.62
19	A	434	413	2.52	3.54	0.41	0.58
20	A	336	320	8.84	1.62	0.75	0.86
21	A	114	108	1.23	3.34	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 16184.1 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 15391.1 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/6-31+G**

A	B	C
0.90444	0.14155	0.13771

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

Geometric Data calculated at B2PLYP=FULL/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.603	0.432	0.336
C2	0.647	-0.379	0.262
C3	1.798	0.093	-0.227
F4	-1.642	-0.226	-0.361
H5	2.697	-0.509	-0.242
H6	1.875	1.100	-0.623
H7	0.584	-1.392	0.646
H8	-0.954	0.547	1.364
H9	-0.476	1.414	-0.121

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4919	2.4900	1.4136	3.4807	2.7400	2.1982	1.0923	1.0912
C2	1.4919		1.3367	2.3771	2.1154	2.1156	1.0856	2.1533	2.1499
C3	2.4900	1.3367		3.4577	1.0825	1.0845	2.1077	3.2116	2.6323
F4	1.4136	2.3771	3.4577		4.3502	3.7677	2.7071	2.0121	2.0269
H5	3.4807	2.1154	1.0825	4.3502		1.8472	2.4563	4.1268	3.7130
H6	2.7400	2.1156	1.0845	3.7677	1.8472		3.0799	3.5009	2.4242
H7	2.1982	1.0856	2.1077	2.7071	2.4563	3.0799		2.5773	3.0963
H8	1.0923	2.1533	3.2116	2.0121	4.1268	3.5009	2.5773		1.7851
H9	1.0912	2.1499	2.6323	2.0269	3.7130	2.4242	3.0963	1.7851

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	123.258		C1	C2	H7	116.150
C2	C1	F4	109.772		C2	C1	H8	111.935
C2	C1	H9	111.735		C2	C3	H5	121.592
C2	C3	H6	121.452		C3	C2	H7	120.586
F4	C1	H8	106.115		F4	C1	H9	107.342
H5	C3	H6	116.956

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability