CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS cis	¹A^'
1	2	yes	C1 gauche	¹A

Conformer 1 (CS cis)

Jump to S1C2

Energy calculated at B2PLYP=FULLultrafine/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=FULLultrafine/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	3301	5.04	52.79	0.73	0.84
2	A'	3209	3209	4.56	156.39	0.14	0.24
3	A'	3192	3192	11.00	45.45	0.50	0.67
4	A'	3081	3081	33.65	156.69	0.12	0.21
5	A'	1726	1726	4.49	29.78	0.04	0.08
6	A'	1523	1523	2.12	15.03	0.65	0.79
7	A'	1470	1470	5.80	8.68	0.43	0.61
8	A'	1428	1428	16.21	7.60	0.75	0.86
9	A'	1328	1328	0.21	18.62	0.25	0.39
10	A'	1130	1130	43.08	1.67	0.72	0.84
11	A'	1010	1010	55.25	5.86	0.72	0.84
12	A'	918	918	5.05	6.36	0.05	0.10
13	A'	607	607	7.04	2.23	0.74	0.85
14	A'	263	263	2.93	1.26	0.55	0.71
15	A"	3128	3128	21.61	88.24	0.75	0.86
16	A"	1265	1265	0.03	6.88	0.75	0.86
17	A"	1054	1054	15.29	0.80	0.75	0.86
18	A"	1022	1022	16.82	0.17	0.75	0.86
19	A"	952	952	46.20	3.13	0.75	0.86
20	A"	559	559	13.11	3.15	0.75	0.86
21	A"	160	160	3.96	1.47	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16162.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16162.9 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=FULLultrafine/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=FULLultrafine/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

picture of Allyl Fluoride state 1 conformation 1

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

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B2PLYP=FULLultrafine/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=FULLultrafine/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	3284	11.14	63.34	0.61	0.76
2	A	3213	3213	6.69	107.88	0.25	0.39
3	A	3190	3190	8.74	75.96	0.15	0.26
4	A	3157	3157	19.02	70.35	0.75	0.85
5	A	3096	3096	31.62	115.21	0.09	0.16
6	A	1721	1721	0.27	33.56	0.06	0.10
7	A	1532	1532	3.01	5.65	0.74	0.85
8	A	1483	1483	16.08	12.49	0.51	0.68
9	A	1402	1402	19.87	6.24	0.44	0.61
10	A	1329	1329	0.07	15.01	0.31	0.47
11	A	1272	1272	3.81	12.23	0.68	0.81
12	A	1195	1195	2.45	1.40	0.56	0.72
13	A	1031	1031	12.92	0.38	0.74	0.85
14	A	1018	1018	155.33	8.39	0.55	0.71
15	A	996	996	3.94	2.37	0.06	0.10
16	A	966	966	51.33	2.58	0.70	0.82
17	A	940	940	6.45	4.39	0.16	0.28
18	A	659	659	7.79	2.20	0.45	0.62
19	A	434	434	2.52	3.54	0.41	0.58
20	A	336	336	8.84	1.62	0.75	0.86
21	A	114	114	1.23	3.34	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 16184.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16184.1 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=FULLultrafine/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=FULLultrafine/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

picture of Allyl Fluoride state 1 conformation 2

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
Charges from optimized geometry at B2PLYP=FULLultrafine/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.059
2	C	-0.005
3	C	-0.299
4	F	-0.340
5	H	0.145
6	H	0.137
7	H	0.150
8	H	0.138
9	H	0.132

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	1.744	0.862	1.002	2.188
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.502	-1.326	-2.267
y	-1.326	-22.882	-1.093
z	-2.267	-1.093	-25.301

Traceless
	x	y	z
x	-2.410	-1.326	-2.267
y	-1.326	3.019	-1.093
z	-2.267	-1.093	-0.608

Polar
3z²-r²	-1.217
x²-y²	-3.620
xy	-1.326
xz	-2.267
yz	-1.093

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	7.042	0.350	-0.695
y	0.350	4.985	-0.281
z	-0.695	-0.281	4.591

<r²> (average value of r²) Å²

<r²>	89.693
(<r²>)^1/2	9.471

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

using model chemistry: B2PLYP=FULLultrafine/6-31+G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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

using model chemistry: B2PLYP=FULLultrafine/6-31+G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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