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 B1B95/3-21G

	hartrees
Energy at 0K	-215.860273
Energy at 298.15K
HF Energy	-215.860273
Nuclear repulsion energy	116.828807

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 B1B95/3-21G

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	3153	3.73	44.15	0.69	0.81
2	A'	3215	3076	5.59	128.43	0.16	0.28
3	A'	3200	3061	3.21	28.83	0.44	0.61
4	A'	3052	2920	34.61	140.86	0.12	0.21
5	A'	1747	1671	2.57	11.36	0.11	0.19
6	A'	1566	1498	2.41	23.46	0.64	0.78
7	A'	1481	1416	8.86	11.73	0.52	0.68
8	A'	1435	1373	6.22	14.89	0.59	0.74
9	A'	1350	1292	0.08	15.61	0.43	0.60
10	A'	1145	1095	22.80	2.45	0.73	0.85
11	A'	1038	993	30.29	5.06	0.75	0.85
12	A'	922	882	1.94	3.91	0.16	0.28
13	A'	613	586	1.95	1.59	0.73	0.84
14	A'	297	284	4.68	0.80	0.49	0.66
15	A"	3084	2950	37.69	96.24	0.75	0.86
16	A"	1274	1219	0.21	14.44	0.75	0.86
17	A"	1077	1030	1.02	1.16	0.75	0.86
18	A"	1050	1005	22.92	0.10	0.75	0.86
19	A"	1003	959	59.34	0.54	0.75	0.86
20	A"	591	566	16.40	13.46	0.75	0.86
21	A"	200	192	3.72	6.19	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16316.5 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 15610.0 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 B1B95/3-21G

A	B	C
0.55064	0.21137	0.15725

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

Geometric Data calculated at B1B95/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-0.972	0.000
C2	-0.961	0.175	0.000
C3	-0.530	1.427	0.000
F4	1.328	-0.489	0.000
H5	-1.205	2.272	0.000
H6	0.533	1.624	0.000
H7	-2.015	-0.082	0.000
H8	-0.154	-1.599	0.886
H9	-0.154	-1.599	-0.886

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4970	2.4570	1.4129	3.4606	2.6506	2.2025	1.0959	1.0959
C2	1.4970		1.3237	2.3833	2.1106	2.0816	1.0844	2.1407	2.1407
C3	2.4570	1.3237		2.6685	1.0812	1.0816	2.1168	3.1748	3.1748
F4	1.4129	2.3833	2.6685		3.7462	2.2573	3.3669	2.0526	2.0526
H5	3.4606	2.1106	1.0812	3.7462		1.8548	2.4895	4.1071	4.1071
H6	2.6506	2.0816	1.0816	2.2573	1.8548		3.0666	3.4123	3.4123
H7	2.2025	1.0844	2.1168	3.3669	2.4895	3.0666		2.5581	2.5581
H8	1.0959	2.1407	3.1748	2.0526	4.1071	3.4123	2.5581		1.7718
H9	1.0959	2.1407	3.1748	2.0526	4.1071	3.4123	2.5581	1.7718

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	121.038	C1	C2	H7	116.212
C2	C1	F4	109.944	C2	C1	H8	110.338
C2	C1	H9	110.338	C2	C3	H5	122.389
C2	C3	H6	119.520	C3	C2	H7	122.750
F4	C1	H8	109.151	F4	C1	H9	109.151
H5	C3	H6	118.091

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.114
2	C	-0.282
3	C	-0.390
4	F	-0.303
5	H	0.207
6	H	0.226
7	H	0.217
8	H	0.219
9	H	0.219

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

	x	y	z	Total
	-1.621	-0.674	0.000	1.755
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.496	1.094	0.000
y	1.094	-20.755	0.000
z	0.000	0.000	-24.969

Traceless
	x	y	z
x	-1.634	1.094	0.000
y	1.094	3.978	0.000
z	0.000	0.000	-2.344

Polar
3z²-r²	-4.688
x²-y²	-3.741
xy	1.094
xz	0.000
yz	0.000

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

	x	y	z
x	4.181	0.252	0.000
y	0.252	6.086	0.000
z	0.000	0.000	2.377

<r²> (average value of r²) Å²

<r²>	78.264
(<r²>)^1/2	8.847

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-215.855899
Energy at 298.15K
HF Energy	-215.855899
Nuclear repulsion energy	113.550312

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 B1B95/3-21G

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	3267	3125	10.85	55.48	0.52	0.69
2	A	3211	3072	3.17	84.99	0.32	0.49
3	A	3177	3040	5.50	64.67	0.11	0.19
4	A	3107	2973	31.66	61.96	0.68	0.81
5	A	3058	2925	32.57	114.04	0.14	0.24
6	A	1745	1669	0.94	11.82	0.12	0.22
7	A	1567	1499	1.53	14.21	0.69	0.82
8	A	1510	1445	13.77	11.67	0.50	0.67
9	A	1427	1366	14.17	6.85	0.75	0.86
10	A	1351	1293	0.15	12.73	0.47	0.64
11	A	1280	1224	2.54	18.93	0.73	0.84
12	A	1191	1139	0.54	2.39	0.71	0.83
13	A	1083	1036	49.94	4.83	0.56	0.72
14	A	1063	1017	26.33	2.50	0.69	0.82
15	A	1022	978	6.16	1.14	0.70	0.82
16	A	994	951	65.39	0.31	0.42	0.59
17	A	941	901	7.97	3.38	0.16	0.28
18	A	639	612	11.85	9.48	0.73	0.84
19	A	452	433	2.41	5.24	0.49	0.65
20	A	296	283	5.99	3.60	0.75	0.86
21	A	104	99	1.65	7.60	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 16241.9 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 15538.6 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 B1B95/3-21G

A	B	C
1.01385	0.13915	0.13177

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

Geometric Data calculated at B1B95/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.585	0.479	0.234
C2	0.639	-0.379	0.194
C3	1.835	0.061	-0.171
F4	-1.699	-0.248	-0.259
H5	2.711	-0.573	-0.141
H6	1.985	1.078	-0.518
H7	0.495	-1.398	0.536
H8	-0.800	0.772	1.268
H9	-0.437	1.385	-0.359

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4951	2.4886	1.4182	3.4803	2.7441	2.1856	1.0955	1.0935
C2	1.4951		1.3253	2.3848	2.1081	2.1075	1.0843	2.1328	2.1393
C3	2.4886	1.3253		3.5478	1.0824	1.0851	2.1034	3.0853	2.6363
F4	1.4182	2.3848	3.5478		4.4235	3.9233	2.6009	2.0439	2.0655
H5	3.4803	2.1081	1.0824	4.4235		1.8429	2.4603	4.0157	3.7143
H6	2.7441	2.1075	1.0851	3.9233	1.8429		3.0761	3.3229	2.4468
H7	2.1856	1.0843	2.1034	2.6009	2.4603	3.0761		2.6303	3.0681
H8	1.0955	2.1328	3.0853	2.0439	4.0157	3.3229	2.6303		1.7761
H9	1.0935	2.1393	2.6363	2.0655	3.7143	2.4468	3.0681	1.7761

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	123.747	C1	C2	H7	114.913
C2	C1	F4	109.862	C2	C1	H8	109.872
C2	C1	H9	110.507	C2	C3	H5	121.903
C2	C3	H6	121.617	C3	C2	H7	121.277
F4	C1	H8	108.113	F4	C1	H9	109.973
H5	C3	H6	116.480

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.125
2	C	-0.246
3	C	-0.403
4	F	-0.310
5	H	0.217
6	H	0.206
7	H	0.233
8	H	0.219
9	H	0.210

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

	x	y	z	Total
	1.562	0.861	0.734	1.929
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.396	-1.105	-1.445
y	-1.105	-21.830	-0.896
z	-1.445	-0.896	-24.572

Traceless
	x	y	z
x	-2.195	-1.105	-1.445
y	-1.105	3.154	-0.896
z	-1.445	-0.896	-0.958

Polar
3z²-r²	-1.917
x²-y²	-3.566
xy	-1.105
xz	-1.445
yz	-0.896

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

	x	y	z
x	5.926	0.223	-0.743
y	0.223	4.074	-0.514
z	-0.743	-0.514	2.694

<r²> (average value of r²) Å²

<r²>	90.399
(<r²>)^1/2	9.508

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

using model chemistry: B1B95/3-21G

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: B1B95/3-21G

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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