CCCBDB calculation results Page

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

Conformer 1 (CS cis)

Jump to S1C2

Energy calculated at B2PLYP/6-311+G(3df,2p)

	hartrees
Energy at 0K	-217.050326
Energy at 298.15K
HF Energy	-216.808739
Nuclear repulsion energy	116.555318

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/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'	3263	3263	3.70	50.03	0.71	0.83
2	A'	3175	3175	3.73	161.53	0.10	0.19
3	A'	3160	3160	9.07	37.21	0.57	0.72
4	A'	3044	3044	31.93	166.78	0.09	0.17
5	A'	1710	1710	5.41	31.95	0.04	0.08
6	A'	1511	1511	4.02	11.74	0.54	0.70
7	A'	1459	1459	6.00	8.44	0.38	0.55
8	A'	1423	1423	10.29	2.67	0.71	0.83
9	A'	1323	1323	0.22	19.22	0.22	0.36
10	A'	1134	1134	50.31	1.50	0.62	0.77
11	A'	1012	1012	44.52	4.92	0.68	0.81
12	A'	914	914	2.36	6.29	0.04	0.07
13	A'	612	612	7.30	1.66	0.70	0.82
14	A'	265	265	2.40	1.27	0.45	0.62
15	A"	3083	3083	18.47	79.97	0.75	0.86
16	A"	1276	1276	0.00	3.71	0.75	0.86
17	A"	1054	1054	10.91	0.85	0.75	0.86
18	A"	1026	1026	10.84	0.17	0.75	0.86
19	A"	966	966	42.77	2.81	0.75	0.86
20	A"	564	564	11.44	1.26	0.75	0.86
21	A"	176	176	3.19	0.80	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16074.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16074.0 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 B2PLYP/6-311+G(3df,2p)

A	B	C
0.58069	0.19987	0.15295

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

Geometric Data calculated at B2PLYP/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.942	-0.206	0.000
C2	0.000	0.951	0.000
C3	1.324	0.853	0.000
F4	-0.267	-1.418	0.000
H5	1.946	1.735	0.000
H6	1.814	-0.109	0.000
H7	-0.482	1.923	0.000
H8	-1.582	-0.187	0.885
H9	-1.582	-0.187	-0.885

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4920	2.5010	1.3869	3.4799	2.7577	2.1781	1.0921	1.0921
C2	1.4920		1.3275	2.3838	2.0982	2.1011	1.0846	2.1403	2.1403
C3	2.5010	1.3275		2.7725	1.0797	1.0797	2.0987	3.2106	3.2106
F4	1.3869	2.3838	2.7725		3.8522	2.4584	3.3475	2.0063	2.0063
H5	3.4799	2.0982	1.0797	3.8522		1.8489	2.4350	4.1140	4.1140
H6	2.7577	2.1011	1.0797	2.4584	1.8489		3.0657	3.5101	3.5101
H7	2.1781	1.0846	2.0987	3.3475	2.4350	3.0657		2.5389	2.5389
H8	1.0921	2.1403	3.2106	2.0063	4.1140	3.5101	2.5389		1.7697
H9	1.0921	2.1403	3.2106	2.0063	4.1140	3.5101	2.5389	1.7697

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	124.907	C1	C2	H7	114.491
C2	C1	F4	111.736	C2	C1	H8	110.888
C2	C1	H9	110.888	C2	C3	H5	120.959
C2	C3	H6	121.243	C3	C2	H7	120.602
F4	C1	H8	107.464	F4	C1	H9	107.464
H5	C3	H6	117.798

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.201
2	C	-0.129
3	C	-0.318
4	F	-0.481
5	H	0.149
6	H	0.150
7	H	0.128
8	H	0.150
9	H	0.150

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

	x	y	z	Total
	-0.923	1.554	0.000	1.807
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.428	-0.292	-0.000
y	-0.292	-25.905	-0.011
z	-0.000	-0.011	-25.560

Traceless
	x	y	z
x	4.304	-0.292	-0.000
y	-0.292	-2.411	-0.011
z	-0.000	-0.011	-1.893

Polar
3z²-r²	-3.786
x²-y²	4.477
xy	-0.292
xz	-0.000
yz	-0.011

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

	x	y	z
x	7.308	0.312	0.001
y	0.312	5.563	0.001
z	0.001	0.001	4.661

<r²> (average value of r²) Å²

<r²>	80.464
(<r²>)^1/2	8.970

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B2PLYP/6-311+G(3df,2p)

	hartrees
Energy at 0K	-217.050312
Energy at 298.15K
HF Energy	-216.808557
Nuclear repulsion energy	114.324396

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/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	3246	3246	8.82	59.34	0.59	0.75
2	A	3176	3176	5.10	112.33	0.22	0.36
3	A	3155	3155	7.82	74.50	0.10	0.19
4	A	3112	3112	17.27	62.20	0.72	0.84
5	A	3058	3058	29.20	125.66	0.07	0.14
6	A	1706	1706	0.53	34.05	0.06	0.11
7	A	1520	1520	3.56	3.47	0.71	0.83
8	A	1472	1472	16.40	9.64	0.49	0.65
9	A	1400	1400	12.18	3.72	0.22	0.36
10	A	1324	1324	0.05	15.01	0.28	0.44
11	A	1277	1277	4.42	7.40	0.65	0.79
12	A	1192	1192	2.87	1.20	0.60	0.75
13	A	1037	1037	19.82	0.94	0.50	0.67
14	A	1032	1032	131.02	6.85	0.58	0.74
15	A	995	995	3.48	2.01	0.08	0.15
16	A	977	977	49.44	2.42	0.63	0.77
17	A	936	936	3.66	3.93	0.11	0.19
18	A	663	663	7.31	1.52	0.26	0.42
19	A	437	437	2.21	3.41	0.31	0.47
20	A	336	336	7.83	1.11	0.74	0.85
21	A	117	117	1.08	2.46	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16083.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16083.1 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/6-311+G(3df,2p)

A	B	C
0.92088	0.14269	0.13868

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

Geometric Data calculated at B2PLYP/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.605	0.425	0.332
C2	0.646	-0.380	0.253
C3	1.792	0.096	-0.222
F4	-1.636	-0.222	-0.356
H5	2.691	-0.503	-0.237
H6	1.867	1.105	-0.605
H7	0.583	-1.396	0.626
H8	-0.943	0.538	1.363
H9	-0.474	1.410	-0.115

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4898	2.4822	1.3977	3.4712	2.7297	2.1939	1.0910	1.0895
C2	1.4898		1.3289	2.3668	2.1066	2.1055	1.0835	2.1447	2.1435
C3	2.4822	1.3289		3.4452	1.0801	1.0821	2.0987	3.1917	2.6218
F4	1.3977	2.3668	3.4452		4.3375	3.7539	2.6957	2.0032	2.0174
H5	3.4712	2.1066	1.0801	4.3375		1.8439	2.4464	4.1048	3.7002
H6	2.7297	2.1055	1.0821	3.7539	1.8439		3.0687	3.4769	2.4111
H7	2.1939	1.0835	2.0987	2.6957	2.4464	3.0687		2.5713	3.0884
H8	1.0910	2.1447	3.1917	2.0032	4.1048	3.4769	2.5713		1.7787
H9	1.0895	2.1435	2.6218	2.0174	3.7002	2.4111	3.0884	1.7787

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	123.337	C1	C2	H7	116.084
C2	C1	F4	110.067	C2	C1	H8	111.474
C2	C1	H9	111.467	C2	C3	H5	121.620
C2	C3	H6	121.350	C3	C2	H7	120.570
F4	C1	H8	106.554	F4	C1	H9	107.770
H5	C3	H6	117.028

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.172
2	C	-0.042
3	C	-0.369
4	F	-0.462
5	H	0.150
6	H	0.137
7	H	0.129
8	H	0.148
9	H	0.137

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

	x	y	z	Total
	1.585	0.767	0.909	1.982
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.158	-1.218	-2.137
y	-1.218	-22.846	-1.062
z	-2.137	-1.062	-25.176

Traceless
	x	y	z
x	-2.147	-1.218	-2.137
y	-1.218	2.821	-1.062
z	-2.137	-1.062	-0.674

Polar
3z²-r²	-1.348
x²-y²	-3.312
xy	-1.218
xz	-2.137
yz	-1.062

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

	x	y	z
x	7.355	0.265	-0.588
y	0.265	5.357	-0.201
z	-0.588	-0.201	4.989

<r²> (average value of r²) Å²

<r²>	88.990
(<r²>)^1/2	9.433

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

using model chemistry: B2PLYP/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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