CCCBDB calculation results Page

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

Conformer 1 (CS trans)

Jump to S1C2

Energy calculated at B2PLYP=FULLultrafine/6-31G*

	hartrees
Energy at 0K	-218.133814
Energy at 298.15K
HF Energy	-217.944905
Nuclear repulsion energy	127.910969

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/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'	3164	3001	28.23	67.67	0.64	0.78
2	A'	3091	2932	40.20	37.99	0.20	0.34
3	A'	3081	2923	24.06	179.38	0.02	0.05
4	A'	3073	2916	23.12	52.01	0.15	0.26
5	A'	1576	1496	1.41	5.84	0.74	0.85
6	A'	1559	1479	4.80	0.35	0.54	0.70
7	A'	1545	1466	0.49	32.95	0.75	0.86
8	A'	1477	1401	19.77	2.87	0.75	0.85
9	A'	1463	1388	1.28	3.20	0.75	0.86
10	A'	1368	1298	2.72	0.35	0.71	0.83
11	A'	1165	1105	1.85	4.05	0.35	0.52
12	A'	1094	1038	82.09	8.27	0.70	0.82
13	A'	1063	1008	14.70	2.47	0.60	0.75
14	A'	921	873	8.41	5.89	0.26	0.41
15	A'	455	431	5.95	2.79	0.36	0.53
16	A'	270	256	3.25	0.05	0.38	0.55
17	A"	3155	2993	80.00	8.41	0.75	0.86
18	A"	3134	2973	10.92	33.38	0.75	0.86
19	A"	3114	2954	12.64	135.64	0.75	0.86
20	A"	1553	1473	7.01	16.96	0.75	0.86
21	A"	1349	1280	0.21	19.95	0.75	0.86
22	A"	1300	1233	0.17	0.25	0.75	0.86
23	A"	1226	1163	1.50	4.17	0.75	0.86
24	A"	918	870	1.94	0.03	0.75	0.86
25	A"	784	744	1.55	0.07	0.75	0.86
26	A"	238	226	0.00	0.00	0.75	0.86
27	A"	137	130	2.90	0.02	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 21635.5 cm^-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 20525.6 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 B2PLYP=FULLultrafine/6-31G*

A	B	C
0.90908	0.12459	0.11675

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.120	-0.788	0.000
C2	0.000	0.722	0.000
C3	-1.457	1.184	0.000
F4	1.464	-1.155	0.000
H5	-0.350	-1.223	0.889
H6	-0.350	-1.223	-0.889
H7	0.524	1.111	0.879
H8	0.524	1.111	-0.879
H9	-1.521	2.274	0.000
H10	-1.990	0.820	-0.884
H11	-1.990	0.820	0.884

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5155	2.5251	1.3936	1.0955	1.0955	2.1316	2.1316	3.4746	2.7963	2.7963
C2	1.5155		1.5286	2.3810	2.1677	2.1677	1.0947	1.0947	2.1732	2.1799	2.1799
C3	2.5251	1.5286		3.7425	2.7946	2.7946	2.1686	2.1686	1.0924	1.0944	1.0944
F4	1.3936	2.3810	3.7425		2.0216	2.0216	2.6064	2.6064	4.5469	4.0762	4.0762
H5	1.0955	2.1677	2.7946	2.0216		1.7777	2.4926	3.0560	3.7941	3.1634	2.6200
H6	1.0955	2.1677	2.7946	2.0216	1.7777		3.0560	2.4926	3.7941	2.6200	3.1634
H7	2.1316	1.0947	2.1686	2.6064	2.4926	3.0560		1.7585	2.5117	3.0844	2.5308
H8	2.1316	1.0947	2.1686	2.6064	3.0560	2.4926	1.7585		2.5117	2.5308	3.0844
H9	3.4746	2.1732	1.0924	4.5469	3.7941	3.7941	2.5117	2.5117		1.7655	1.7655
H10	2.7963	2.1799	1.0944	4.0762	3.1634	2.6200	3.0844	2.5308	1.7655		1.7679
H11	2.7963	2.1799	1.0944	4.0762	2.6200	3.1634	2.5308	3.0844	1.7655	1.7679

picture of 1-Fluoropropane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.094	C1	C2	H7	108.422
C1	C2	H8	108.422	C2	C1	F4	109.793
C2	C1	H5	111.222	C2	C1	H6	111.222
C2	C3	H9	110.919	C2	C3	H10	111.337
C2	C3	H11	111.337	C3	C2	H7	110.426
C3	C2	H8	110.426	F4	C1	H5	108.017
F4	C1	H6	108.017	H5	C1	H6	108.457
H7	C2	H8	106.877	H9	C3	H10	107.665
H9	C3	H11	107.665	H10	C3	H11	107.742

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.066
2	C	-0.309
3	C	-0.475
4	F	-0.336
5	H	0.134
6	H	0.134
7	H	0.159
8	H	0.159
9	H	0.163
10	H	0.153
11	H	0.153

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

	x	y	z	Total
	-1.664	0.742	0.000	1.821
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.944	2.081	0.014
y	2.081	-25.780	-0.006
z	0.014	-0.006	-24.589

Traceless
	x	y	z
x	-2.760	2.081	0.014
y	2.081	0.487	-0.006
z	0.014	-0.006	2.273

Polar
3z²-r²	4.546
x²-y²	-2.164
xy	2.081
xz	0.014
yz	-0.006

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

	x	y	z
x	5.021	-0.224	-0.001
y	-0.224	5.001	-0.001
z	-0.001	-0.001	4.677

<r²> (average value of r²) Å²

<r²>	103.404
(<r²>)^1/2	10.169

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B2PLYP=FULLultrafine/6-31G*

	hartrees
Energy at 0K	-218.134560
Energy at 298.15K
HF Energy	-217.945422
Nuclear repulsion energy	130.499439

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/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	3177	3014	23.57	43.33	0.75	0.86
2	A	3157	2995	46.05	51.59	0.61	0.76
3	A	3134	2973	55.94	42.26	0.68	0.81
4	A	3118	2958	18.14	102.20	0.68	0.81
5	A	3085	2927	15.38	154.43	0.03	0.06
6	A	3082	2924	41.24	103.50	0.09	0.16
7	A	3075	2917	23.30	37.90	0.73	0.85
8	A	1570	1490	0.36	5.33	0.71	0.83
9	A	1561	1481	7.22	9.05	0.75	0.86
10	A	1547	1468	6.36	22.01	0.75	0.86
11	A	1529	1451	1.64	18.62	0.75	0.86
12	A	1472	1397	13.89	2.69	0.73	0.85
13	A	1455	1380	8.25	4.95	0.74	0.85
14	A	1419	1346	1.04	1.04	0.73	0.85
15	A	1334	1266	0.78	15.34	0.72	0.84
16	A	1299	1232	0.75	9.70	0.74	0.85
17	A	1210	1148	1.74	1.27	0.48	0.64
18	A	1151	1092	11.53	2.01	0.73	0.85
19	A	1111	1054	40.93	5.09	0.66	0.79
20	A	1006	954	40.45	5.52	0.75	0.86
21	A	944	896	3.64	0.47	0.75	0.86
22	A	896	850	3.67	9.42	0.20	0.33
23	A	790	749	0.48	0.85	0.43	0.60
24	A	488	463	3.39	0.42	0.71	0.83
25	A	322	306	1.23	0.15	0.15	0.26
26	A	233	221	2.01	0.08	0.53	0.70
27	A	150	142	2.33	0.04	0.68	0.81

Unscaled Zero Point Vibrational Energy (zpe) 21657.3 cm^-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 20546.3 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 B2PLYP=FULLultrafine/6-31G*

A	B	C
0.47716	0.17305	0.14463

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.801	0.520	0.292
C2	-0.595	0.666	-0.279
C3	-1.513	-0.488	0.119
F4	1.374	-0.667	-0.170
H5	1.451	1.346	-0.014
H6	0.780	0.474	1.387
H7	-0.518	0.726	-1.370
H8	-1.006	1.623	0.064
H9	-2.504	-0.377	-0.329
H10	-1.092	-1.439	-0.211
H11	-1.639	-0.533	1.206

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5155	2.5304	1.3965	1.0945	1.0955	2.1322	2.1294	3.4808	2.7698	2.8102
C2	1.5155		1.5275	2.3802	2.1718	2.1679	1.0951	1.0965	2.1763	2.1637	2.1754
C3	2.5304	1.5275		2.9075	3.4879	2.7909	2.1637	2.1712	1.0928	1.0918	1.0946
F4	1.3965	2.3802	2.9075		2.0208	2.0196	2.6387	3.3110	3.8921	2.5839	3.3147
H5	1.0945	2.1718	3.4879	2.0208		1.7806	2.4698	2.4731	4.3253	3.7759	3.8160
H6	1.0955	2.1679	2.7909	2.0196	1.7806		3.0570	2.5010	3.8013	3.1165	2.6260
H7	2.1322	1.0951	2.1637	2.6387	2.4698	3.0570		1.7599	2.4990	2.5221	3.0783
H8	2.1294	1.0965	2.1712	3.3110	2.4731	2.5010	1.7599		2.5298	3.0752	2.5203
H9	3.4808	2.1763	1.0928	3.8921	4.3253	3.8013	2.4990	2.5298		1.7709	1.7687
H10	2.7698	2.1637	1.0918	2.5839	3.7759	3.1165	2.5221	3.0752	1.7709		1.7681
H11	2.8102	2.1754	1.0946	3.3147	3.8160	2.6260	3.0783	2.5203	1.7687	1.7681

picture of 1-Fluoropropane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.514	C1	C2	H7	108.444
C1	C2	H8	108.150	C2	C1	F4	109.577
C2	C1	H5	111.614	C2	C1	H6	111.238
C2	C3	H9	111.225	C2	C3	H10	110.290
C2	C3	H11	111.046	C3	C2	H7	110.093
C3	C2	H8	110.604	F4	C1	H5	107.820
F4	C1	H6	107.663	H5	C1	H6	108.789
H7	C2	H8	106.841	H9	C3	H10	108.314
H9	C3	H11	107.912	H10	C3	H11	107.935

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.059
2	C	-0.308
3	C	-0.462
4	F	-0.336
5	H	0.139
6	H	0.134
7	H	0.158
8	H	0.143
9	H	0.153
10	H	0.171
11	H	0.147

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

	x	y	z	Total
	-0.870	1.390	0.432	1.696
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.712	1.627	0.584
y	1.627	-25.268	0.075
z	0.584	0.075	-24.693

Traceless
	x	y	z
x	-1.731	1.627	0.584
y	1.627	0.434	0.075
z	0.584	0.075	1.296

Polar
3z²-r²	2.593
x²-y²	-1.443
xy	1.627
xz	0.584
yz	0.075

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

	x	y	z
x	5.148	0.201	0.026
y	0.201	4.829	-0.014
z	0.026	-0.014	4.721

<r²> (average value of r²) Å²

<r²>	90.957
(<r²>)^1/2	9.537

All results from a given calculation for CH₂FCH₂CH₃ (1-Fluoropropane)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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All results from a given calculation for CH2FCH2CH3 (1-Fluoropropane)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

All results from a given calculation for CH₂FCH₂CH₃ (1-Fluoropropane)