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 M06-2X/6-31G*

	hartrees
Energy at 0K	-217.032344
Energy at 298.15K
HF Energy	-217.032344
Nuclear repulsion energy	116.914450

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 M06-2X/6-31G*

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'	3299	3124	5.42	53.04	0.72	0.84
2	A'	3214	3044	4.67	145.93	0.13	0.23
3	A'	3199	3029	7.85	31.47	0.69	0.81
4	A'	3069	2906	38.37	150.87	0.12	0.21
5	A'	1774	1680	2.49	14.66	0.14	0.24
6	A'	1540	1458	2.18	18.73	0.64	0.78
7	A'	1466	1389	11.75	14.88	0.53	0.69
8	A'	1445	1368	13.08	7.06	0.75	0.86
9	A'	1326	1255	0.39	17.57	0.40	0.57
10	A'	1180	1117	55.96	2.58	0.74	0.85
11	A'	1032	977	23.60	5.11	0.75	0.86
12	A'	934	885	1.21	5.12	0.18	0.31
13	A'	614	581	5.00	1.47	0.72	0.84
14	A'	279	264	2.63	0.80	0.51	0.68
15	A"	3107	2942	39.98	94.88	0.75	0.86
16	A"	1282	1214	0.07	11.79	0.75	0.86
17	A"	1066	1009	13.08	0.46	0.75	0.86
18	A"	1038	983	8.23	0.00	0.75	0.86
19	A"	977	925	44.19	0.20	0.75	0.86
20	A"	570	540	8.41	12.77	0.75	0.86
21	A"	181	171	2.99	5.95	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16293.9 cm^-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 15430.3 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 M06-2X/6-31G*

A	B	C
0.57398	0.20469	0.15529

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

Geometric Data calculated at M06-2X/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.947	-0.203	0.000
C2	0.000	0.957	0.000
C3	1.320	0.823	0.000
F4	-0.261	-1.397	0.000
H5	1.976	1.687	0.000
H6	1.778	-0.161	0.000
H7	-0.465	1.942	0.000
H8	-1.593	-0.178	0.887
H9	-1.593	-0.178	-0.887

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4975	2.4882	1.3775	3.4804	2.7247	2.1979	1.0975	1.0975
C2	1.4975		1.3271	2.3692	2.1065	2.1001	1.0888	2.1474	2.1474
C3	2.4882	1.3271		2.7257	1.0845	1.0847	2.1073	3.2051	3.2051
F4	1.3775	2.3692	2.7257		3.8098	2.3842	3.3454	2.0121	2.0121
H5	3.4804	2.1065	1.0845	3.8098		1.8578	2.4550	4.1229	4.1229
H6	2.7247	2.1001	1.0847	2.3842	1.8578		3.0743	3.4851	3.4851
H7	2.1979	1.0888	2.1073	3.3454	2.4550	3.0743		2.5591	2.5591
H8	1.0975	2.1474	3.2051	2.0121	4.1229	3.4851	2.5591		1.7740
H9	1.0975	2.1474	3.2051	2.0121	4.1229	3.4851	2.5591	1.7740

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	123.392	C1	C2	H7	115.484
C2	C1	F4	110.923	C2	C1	H8	110.746
C2	C1	H9	110.746	C2	C3	H5	121.398
C2	C3	H6	120.760	C3	C2	H7	121.124
F4	C1	H8	108.238	F4	C1	H9	108.238
H5	C3	H6	117.842

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.012
2	C	-0.160
3	C	-0.357
4	F	-0.320
5	H	0.164
6	H	0.181
7	H	0.162
8	H	0.159
9	H	0.159

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

	x	y	z	Total
	-0.831	1.393	0.000	1.622
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.844	-0.341	0.000
y	-0.341	-24.692	0.000
z	0.000	0.000	-24.822

Traceless
	x	y	z
x	3.914	-0.341	0.000
y	-0.341	-1.859	0.000
z	0.000	0.000	-2.054

Polar
3z²-r²	-4.109
x²-y²	3.849
xy	-0.341
xz	0.000
yz	0.000

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

	x	y	z
x	6.492	0.215	0.000
y	0.215	4.531	0.000
z	0.000	0.000	2.896

<r²> (average value of r²) Å²

<r²>	79.113
(<r²>)^1/2	8.895

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at M06-2X/6-31G*

	hartrees
Energy at 0K	-217.030598
Energy at 298.15K
HF Energy	-217.030598
Nuclear repulsion energy	114.341545

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 M06-2X/6-31G*

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	3281	3107	11.17	62.71	0.59	0.74
2	A	3210	3040	5.36	113.54	0.25	0.40
3	A	3192	3023	7.49	54.64	0.12	0.22
4	A	3127	2961	34.09	65.09	0.73	0.84
5	A	3075	2912	37.28	115.87	0.12	0.21
6	A	1774	1680	0.32	14.65	0.13	0.24
7	A	1541	1459	0.50	10.52	0.70	0.82
8	A	1487	1408	24.20	11.05	0.56	0.72
9	A	1421	1346	20.42	6.22	0.65	0.79
10	A	1323	1253	0.14	14.36	0.48	0.64
11	A	1286	1218	3.11	15.26	0.74	0.85
12	A	1194	1131	2.26	2.26	0.69	0.81
13	A	1131	1071	107.61	5.72	0.54	0.70
14	A	1049	994	18.22	0.76	0.67	0.80
15	A	1005	952	2.52	1.29	0.21	0.34
16	A	984	931	47.18	0.38	0.25	0.39
17	A	938	888	2.73	2.68	0.20	0.33
18	A	658	623	7.02	7.54	0.70	0.82
19	A	444	420	2.36	4.72	0.53	0.69
20	A	327	309	6.00	4.06	0.75	0.86
21	A	116	109	1.06	6.62	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16281.2 cm^-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 15418.3 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 M06-2X/6-31G*

A	B	C
0.96384	0.14213	0.13650

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

Geometric Data calculated at M06-2X/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.607	0.444	0.288
C2	0.641	-0.381	0.229
C3	1.808	0.085	-0.198
F4	-1.650	-0.233	-0.317
H5	2.704	-0.527	-0.196
H6	1.912	1.104	-0.564
H7	0.545	-1.405	0.586
H8	-0.899	0.636	1.328
H9	-0.466	1.404	-0.220

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4963	2.4896	1.3829	3.4842	2.7396	2.1977	1.0970	1.0957
C2	1.4963		1.3281	2.3593	2.1122	2.1095	1.0884	2.1477	2.1472
C3	2.4896	1.3281		3.4751	1.0850	1.0874	2.1051	3.1563	2.6288
F4	1.3829	2.3593	3.4751		4.3660	3.8125	2.6464	2.0063	2.0225
H5	3.4842	2.1122	1.0850	4.3660		1.8501	2.4591	4.0815	3.7117
H6	2.7396	2.1095	1.0874	3.8125	1.8501		3.0798	3.4204	2.4208
H7	2.1977	1.0884	2.1051	2.6464	2.4591	3.0798		2.6076	3.0915
H8	1.0970	2.1477	3.1563	2.0063	4.0815	3.4204	2.6076		1.7816
H9	1.0957	2.1472	2.6288	2.0225	3.7117	2.4208	3.0915	1.7816

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	123.530	C1	C2	H7	115.582
C2	C1	F4	109.988	C2	C1	H8	110.881
C2	C1	H9	110.925	C2	C3	H5	121.844
C2	C3	H6	121.375	C3	C2	H7	120.873
F4	C1	H8	107.441	F4	C1	H9	108.820
H5	C3	H6	116.781

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.001
2	C	-0.125
3	C	-0.365
4	F	-0.328
5	H	0.173
6	H	0.163
7	H	0.175
8	H	0.156
9	H	0.151

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

	x	y	z	Total
	1.413	0.706	0.775	1.760
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.108	-1.001	-1.581
y	-1.001	-22.113	-0.867
z	-1.581	-0.867	-24.427

Traceless
	x	y	z
x	-1.838	-1.001	-1.581
y	-1.001	2.654	-0.867
z	-1.581	-0.867	-0.817

Polar
3z²-r²	-1.633
x²-y²	-2.995
xy	-1.001
xz	-1.581
yz	-0.867

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

	x	y	z
x	6.195	0.175	-0.866
y	0.175	4.481	-0.567
z	-0.866	-0.567	3.258

<r²> (average value of r²) Å²

<r²>	88.895
(<r²>)^1/2	9.428

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

using model chemistry: M06-2X/6-31G*

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: M06-2X/6-31G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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