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 wB97X-D/6-311G**

	hartrees
Energy at 0K	-217.127782
Energy at 298.15K
HF Energy	-217.127782
Nuclear repulsion energy	116.653823

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 wB97X-D/6-311G**

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'	3257	3115	5.79	55.30	0.71	0.83
2	A'	3171	3033	6.02	163.35	0.16	0.28
3	A'	3156	3019	10.05	25.26	0.72	0.84
4	A'	3036	2904	38.53	168.60	0.11	0.19
5	A'	1747	1671	4.75	22.90	0.14	0.25
6	A'	1505	1439	4.66	14.02	0.62	0.77
7	A'	1449	1386	8.93	10.50	0.57	0.72
8	A'	1426	1364	10.25	5.30	0.75	0.86
9	A'	1322	1265	0.15	17.47	0.33	0.50
10	A'	1144	1094	54.55	1.87	0.75	0.86
11	A'	1021	977	40.49	4.85	0.70	0.82
12	A'	920	880	1.66	4.01	0.12	0.21
13	A'	617	590	6.55	1.77	0.74	0.85
14	A'	271	259	2.60	1.25	0.54	0.71
15	A"	3080	2946	32.36	93.75	0.75	0.86
16	A"	1276	1221	0.06	8.21	0.75	0.86
17	A"	1055	1009	13.83	1.58	0.75	0.86
18	A"	1031	986	7.01	0.02	0.75	0.86
19	A"	972	930	53.42	1.10	0.75	0.86
20	A"	568	543	11.36	6.97	0.75	0.86
21	A"	179	171	3.07	4.05	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16100.3 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 15399.9 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 wB97X-D/6-311G**

A	B	C
0.58059	0.20077	0.15350

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.941	-0.208	0.000
C2	0.000	0.952	0.000
C3	1.320	0.849	0.000
F4	-0.265	-1.415	0.000
H5	1.951	1.729	0.000
H6	1.804	-0.121	0.000
H7	-0.481	1.928	0.000
H8	-1.582	-0.181	0.888
H9	-1.582	-0.181	-0.888

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4942	2.4959	1.3825	3.4812	2.7459	2.1853	1.0960	1.0960
C2	1.4942		1.3242	2.3817	2.1002	2.0989	1.0879	2.1394	2.1394
C3	2.4959	1.3242		2.7631	1.0835	1.0837	2.0999	3.2052	3.2052
F4	1.3825	2.3817	2.7631		3.8466	2.4398	3.3496	2.0114	2.0114
H5	3.4812	2.1002	1.0835	3.8466		1.8564	2.4404	4.1139	4.1139
H6	2.7459	2.0989	1.0837	2.4398	1.8564		3.0691	3.5010	3.5010
H7	2.1853	1.0879	2.0999	3.3496	2.4404	3.0691		2.5395	2.5395
H8	1.0960	2.1394	3.2052	2.0114	4.1139	3.5010	2.5395		1.7764
H9	1.0960	2.1394	3.2052	2.0114	4.1139	3.5010	2.5395	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	124.535	C1	C2	H7	114.725
C2	C1	F4	111.714	C2	C1	H8	110.429
C2	C1	H9	110.429	C2	C3	H5	121.132
C2	C3	H6	120.991	C3	C2	H7	120.740
F4	C1	H8	107.938	F4	C1	H9	107.938
H5	C3	H6	117.877

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.134
2	C	-0.257
3	C	-0.213
4	F	-0.276
5	H	0.123
6	H	0.135
7	H	0.121
8	H	0.116
9	H	0.116

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

	x	y	z	Total
	-0.930	1.497	0.000	1.762
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.936	-0.333	0.000
y	-0.333	-25.148	0.000
z	0.000	0.000	-24.997

Traceless
	x	y	z
x	4.136	-0.333	0.000
y	-0.333	-2.181	0.000
z	0.000	0.000	-1.955

Polar
3z²-r²	-3.911
x²-y²	4.211
xy	-0.333
xz	0.000
yz	0.000

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

	x	y	z
x	6.874	0.241	0.000
y	0.241	4.725	0.000
z	0.000	0.000	3.325

<r²> (average value of r²) Å²

<r²>	79.896
(<r²>)^1/2	8.938

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-217.126687
Energy at 298.15K
HF Energy	-217.126687
Nuclear repulsion energy	114.300364

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 wB97X-D/6-311G**

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	3239	3098	12.57	63.73	0.60	0.75
2	A	3173	3035	6.72	115.03	0.27	0.43
3	A	3146	3009	10.44	68.53	0.14	0.25
4	A	3104	2969	27.73	71.39	0.74	0.85
5	A	3048	2916	37.40	125.77	0.09	0.16
6	A	1745	1669	0.68	22.10	0.15	0.26
7	A	1507	1441	2.61	6.74	0.70	0.83
8	A	1469	1405	23.94	9.08	0.65	0.79
9	A	1406	1345	12.16	4.81	0.45	0.62
10	A	1322	1264	0.10	12.84	0.39	0.56
11	A	1279	1223	3.90	12.65	0.71	0.83
12	A	1187	1135	2.26	1.35	0.72	0.84
13	A	1065	1018	119.44	4.64	0.63	0.77
14	A	1046	1000	24.86	1.83	0.75	0.85
15	A	997	953	3.00	1.19	0.25	0.40
16	A	980	938	58.47	0.98	0.46	0.63
17	A	937	896	3.64	2.46	0.14	0.25
18	A	659	631	8.04	4.06	0.63	0.77
19	A	445	426	2.71	4.30	0.48	0.65
20	A	334	319	7.06	3.09	0.75	0.86
21	A	114	109	1.16	5.89	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16099.3 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 15399.0 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 wB97X-D/6-311G**

A	B	C
0.95243	0.14206	0.13696

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.605	0.440	0.301
C2	0.644	-0.376	0.237
C3	1.804	0.086	-0.206
F4	-1.648	-0.232	-0.328
H5	2.698	-0.528	-0.205
H6	1.905	1.100	-0.583
H7	0.557	-1.396	0.603
H8	-0.909	0.605	1.339
H9	-0.472	1.407	-0.193

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4930	2.4870	1.3911	3.4784	2.7411	2.1936	1.0950	1.0937
C2	1.4930		1.3253	2.3651	2.1066	2.1073	1.0869	2.1424	2.1467
C3	2.4870	1.3253		3.4693	1.0839	1.0863	2.0990	3.1655	2.6316
F4	1.3911	2.3651	3.4693		4.3580	3.8029	2.6618	2.0066	2.0215
H5	3.4784	2.1066	1.0839	4.3580		1.8493	2.4475	4.0841	3.7133
H6	2.7411	2.1073	1.0863	3.8029	1.8493		3.0743	3.4437	2.4278
H7	2.1936	1.0869	2.0990	2.6618	2.4475	3.0743		2.5878	3.0899
H8	1.0950	2.1424	3.1655	2.0066	4.0841	3.4437	2.5878		1.7842
H9	1.0937	2.1467	2.6316	2.0215	3.7133	2.4278	3.0899	1.7842

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	123.776	C1	C2	H7	115.581
C2	C1	F4	110.130	C2	C1	H8	110.812
C2	C1	H9	111.239	C2	C3	H5	121.625
C2	C3	H6	121.493	C3	C2	H7	120.631
F4	C1	H8	107.027	F4	C1	H9	108.297
H5	C3	H6	116.882

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.116
2	C	-0.206
3	C	-0.222
4	F	-0.283
5	H	0.130
6	H	0.121
7	H	0.128
8	H	0.111
9	H	0.106

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

	x	y	z	Total
	1.489	0.788	0.842	1.883
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.579	-1.135	-1.821
y	-1.135	-22.230	-0.979
z	-1.821	-0.979	-24.600

Traceless
	x	y	z
x	-2.164	-1.135	-1.821
y	-1.135	2.860	-0.979
z	-1.821	-0.979	-0.696

Polar
3z²-r²	-1.392
x²-y²	-3.349
xy	-1.135
xz	-1.821
yz	-0.979

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

	x	y	z
x	6.589	0.251	-0.831
y	0.251	4.662	-0.478
z	-0.831	-0.478	3.711

<r²> (average value of r²) Å²

<r²>	89.005
(<r²>)^1/2	9.434

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

using model chemistry: wB97X-D/6-311G**

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: wB97X-D/6-311G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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