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/daug-cc-pVDZ

	hartrees
Energy at 0K	-216.967753
Energy at 298.15K
HF Energy	-216.757305
Nuclear repulsion energy	115.713218

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/daug-cc-pVDZ

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	3280	4.37	51.75	0.72	0.83
2	A'	3186	3186	5.23	186.61	0.11	0.20
3	A'	3174	3174	8.78	25.80	0.74	0.85
4	A'	3055	3055	33.74	187.18	0.09	0.16
5	A'	1710	1710	5.07	35.54	0.04	0.07
6	A'	1483	1483	2.85	12.34	0.53	0.70
7	A'	1447	1447	6.73	7.70	0.36	0.53
8	A'	1399	1399	10.75	2.58	0.65	0.78
9	A'	1311	1311	0.19	20.46	0.21	0.35
10	A'	1117	1117	47.61	1.44	0.68	0.81
11	A'	996	996	43.83	4.76	0.64	0.78
12	A'	912	912	5.87	7.28	0.04	0.08
13	A'	602	602	7.61	1.61	0.69	0.82
14	A'	260	260	2.48	1.29	0.42	0.59
15	A"	3102	3102	18.91	82.96	0.75	0.86
16	A"	1252	1252	0.01	3.63	0.75	0.86
17	A"	1041	1041	12.35	0.92	0.75	0.86
18	A"	1013	1013	6.43	0.17	0.75	0.86
19	A"	974	974	45.76	2.11	0.75	0.86
20	A"	563	563	11.15	1.25	0.75	0.86
21	A"	169	169	3.24	0.92	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16022.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16022.8 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/daug-cc-pVDZ

A	B	C
0.56988	0.19773	0.15102

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

Geometric Data calculated at B2PLYP=FULLultrafine/daug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.951	-0.200	0.000
C2	0.000	0.956	0.000
C3	1.335	0.853	0.000
F4	-0.270	-1.427	0.000
H5	1.962	1.743	0.000
H6	1.827	-0.117	0.000
H7	-0.481	1.937	0.000
H8	-1.593	-0.186	0.893
H9	-1.593	-0.186	-0.893

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4967	2.5166	1.4027	3.5011	2.7787	2.1883	1.0998	1.0998
C2	1.4967		1.3387	2.3977	2.1138	2.1186	1.0929	2.1536	2.1536
C3	2.5166	1.3387		2.7881	1.0881	1.0882	2.1146	3.2325	3.2325
F4	1.4027	2.3977	2.7881		3.8762	2.4719	3.3704	2.0216	2.0216
H5	3.5011	2.1138	1.0881	3.8762		1.8649	2.4505	4.1416	4.1416
H6	2.7787	2.1186	1.0882	2.4719	1.8649		3.0897	3.5351	3.5351
H7	2.1883	1.0929	2.1146	3.3704	2.4505	3.0897		2.5575	2.5575
H8	1.0998	2.1536	3.2325	2.0216	4.1416	3.5351	2.5575		1.7853
H9	1.0998	2.1536	3.2325	2.0216	4.1416	3.5351	2.5575	1.7853

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	125.046	C1	C2	H7	114.456
C2	C1	F4	111.529	C2	C1	H8	111.158
C2	C1	H9	111.158	C2	C3	H5	120.797
C2	C3	H6	121.266	C3	C2	H7	120.499
F4	C1	H8	107.147	F4	C1	H9	107.147
H5	C3	H6	117.936

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B2PLYP=FULLultrafine/daug-cc-pVDZ

	hartrees
Energy at 0K	-216.968017
Energy at 298.15K
HF Energy	-216.757294
Nuclear repulsion energy	113.495121

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/daug-cc-pVDZ

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	9.96	60.87	0.60	0.75
2	A	3194	3194	6.30	107.86	0.22	0.36
3	A	3164	3164	7.48	93.71	0.09	0.17
4	A	3135	3135	16.99	63.77	0.74	0.85
5	A	3073	3073	30.31	137.82	0.07	0.12
6	A	1705	1705	0.32	37.57	0.06	0.11
7	A	1492	1492	5.26	3.19	0.62	0.76
8	A	1457	1457	13.27	10.45	0.48	0.65
9	A	1371	1371	13.33	4.09	0.22	0.36
10	A	1316	1316	0.09	15.10	0.29	0.44
11	A	1254	1254	4.67	7.19	0.67	0.81
12	A	1181	1181	2.96	1.20	0.39	0.56
13	A	1029	1029	10.01	0.75	0.70	0.82
14	A	1007	1007	126.34	6.84	0.66	0.80
15	A	987	987	28.52	2.07	0.53	0.69
16	A	982	982	38.20	3.43	0.04	0.08
17	A	925	925	6.99	4.40	0.13	0.23
18	A	660	660	7.15	1.77	0.23	0.38
19	A	430	430	2.09	3.59	0.30	0.46
20	A	336	336	8.31	1.22	0.74	0.85
21	A	116	116	1.08	2.55	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16039.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16039.0 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=FULLultrafine/daug-cc-pVDZ

A	B	C
0.89132	0.14122	0.13764

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

Geometric Data calculated at B2PLYP=FULLultrafine/daug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.607	0.428	0.345
C2	0.648	-0.380	0.265
C3	1.799	0.096	-0.231
F4	-1.640	-0.224	-0.370
H5	2.703	-0.509	-0.251
H6	1.870	1.110	-0.626
H7	0.591	-1.400	0.650
H8	-0.965	0.526	1.378
H9	-0.478	1.422	-0.100

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4940	2.4954	1.4158	3.4912	2.7461	2.2061	1.0983	1.0970
C2	1.4940		1.3404	2.3799	2.1231	2.1229	1.0915	2.1593	2.1559
C3	2.4954	1.3404		3.4569	1.0886	1.0906	2.1144	3.2271	2.6381
F4	1.4158	2.3799	3.4569		4.3547	3.7637	2.7208	2.0185	2.0332
H5	3.4912	2.1231	1.0886	4.3547		1.8594	2.4627	4.1455	3.7248
H6	2.7461	2.1229	1.0906	3.7637	1.8594		3.0921	3.5211	2.4263
H7	2.2061	1.0915	2.1144	2.7208	2.4627	3.0921		2.5810	3.1093
H8	1.0983	2.1593	3.2271	2.0185	4.1455	3.5211	2.5810		1.7959
H9	1.0970	2.1559	2.6381	2.0332	3.7248	2.4263	3.1093	1.7959

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	123.290	C1	C2	H7	116.260
C2	C1	F4	109.721	C2	C1	H8	111.903
C2	C1	H9	111.706	C2	C3	H5	121.525
C2	C3	H6	121.336	C3	C2	H7	120.446
F4	C1	H8	106.126	F4	C1	H9	107.344
H5	C3	H6	117.138

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/daug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.436
2	C	1.658
3	C	1.118
4	F	-0.470
5	H	-0.926
6	H	-0.814
7	H	-0.933
8	H	-0.327
9	H	-0.741

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

	x	y	z	Total
	1.635	0.774	0.942	2.040
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.375	-1.224	-2.203
y	-1.224	-23.024	-1.058
z	-2.203	-1.058	-25.284

Traceless
	x	y	z
x	-2.221	-1.224	-2.203
y	-1.224	2.805	-1.058
z	-2.203	-1.058	-0.584

Polar
3z²-r²	-1.169
x²-y²	-3.351
xy	-1.224
xz	-2.203
yz	-1.058

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

	x	y	z
x	7.607	0.241	-0.619
y	0.241	5.598	-0.221
z	-0.619	-0.221	5.202

<r²> (average value of r²) Å²

<r²>	89.913
(<r²>)^1/2	9.482

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

using model chemistry: B2PLYP=FULLultrafine/daug-cc-pVDZ

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/daug-cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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