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/cc-pVTZ

	hartrees
Energy at 0K	-218.302278
Energy at 298.15K
HF Energy	-218.032979
Nuclear repulsion energy	128.333187

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/cc-pVTZ

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'	3131	2992	27.10	70.42	0.58	0.73
2	A'	3069	2932	47.27	26.25	0.24	0.39
3	A'	3057	2921	27.15	329.05	0.02	0.05
4	A'	3054	2918	8.51	6.71	0.67	0.81
5	A'	1540	1471	3.51	2.23	0.72	0.84
6	A'	1525	1457	3.75	0.51	0.73	0.84
7	A'	1511	1444	0.61	16.81	0.75	0.86
8	A'	1445	1381	13.42	1.07	0.40	0.58
9	A'	1428	1365	0.77	0.22	0.70	0.83
10	A'	1349	1289	0.54	0.63	0.62	0.76
11	A'	1151	1100	1.18	3.36	0.22	0.36
12	A'	1073	1025	79.88	7.56	0.69	0.82
13	A'	1044	997	33.38	1.54	0.26	0.41
14	A'	911	870	8.02	5.29	0.18	0.30
15	A'	454	433	6.23	2.94	0.32	0.49
16	A'	269	257	3.30	0.05	0.54	0.70
17	A"	3125	2986	78.34	5.97	0.75	0.86
18	A"	3106	2967	2.83	17.47	0.75	0.86
19	A"	3087	2949	4.15	156.44	0.75	0.86
20	A"	1519	1451	6.87	6.95	0.75	0.86
21	A"	1335	1275	0.03	9.09	0.75	0.86
22	A"	1286	1229	0.48	0.43	0.75	0.86
23	A"	1206	1152	1.47	0.89	0.75	0.86
24	A"	907	866	1.39	0.13	0.75	0.86
25	A"	775	741	1.72	0.05	0.75	0.86
26	A"	232	221	0.00	0.01	0.75	0.86
27	A"	131	125	3.06	0.05	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 21359.6 cm^-1
Scaled (by 0.9554) Zero Point Vibrational Energy (zpe) 20407.0 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/cc-pVTZ

A	B	C
0.91616	0.12533	0.11745

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

Geometric Data calculated at B2PLYP=FULLultrafine/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.123	-0.777	0.000
C2	0.000	0.727	0.000
C3	-1.459	1.168	0.000
F4	1.464	-1.152	0.000
H5	-0.340	-1.211	0.886
H6	-0.340	-1.211	-0.886
H7	0.515	1.120	0.876
H8	0.515	1.120	-0.876
H9	-1.538	2.252	0.000
H10	-1.984	0.798	-0.880
H11	-1.984	0.798	0.880

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5094	2.5077	1.3919	1.0898	1.0898	2.1257	2.1257	3.4552	2.7743	2.7743
C2	1.5094		1.5244	2.3821	2.1582	2.1582	1.0892	1.0892	2.1662	2.1716	2.1716
C3	2.5077	1.5244		3.7319	2.7748	2.7748	2.1601	2.1601	1.0870	1.0891	1.0891
F4	1.3919	2.3821	3.7319		2.0102	2.0102	2.6134	2.6134	4.5390	4.0577	4.0577
H5	1.0898	2.1582	2.7748	2.0102		1.7718	2.4826	3.0443	3.7706	3.1398	2.5964
H6	1.0898	2.1582	2.7748	2.0102	1.7718		3.0443	2.4826	3.7706	2.5964	3.1398
H7	2.1257	1.0892	2.1601	2.6134	2.4826	3.0443		1.7521	2.5030	3.0708	2.5194
H8	2.1257	1.0892	2.1601	2.6134	3.0443	2.4826	1.7521		2.5030	2.5194	3.0708
H9	3.4552	2.1662	1.0870	4.5390	3.7706	3.7706	2.5030	2.5030		1.7569	1.7569
H10	2.7743	2.1716	1.0891	4.0577	3.1398	2.5964	3.0708	2.5194	1.7569		1.7593
H11	2.7743	2.1716	1.0891	4.0577	2.5964	3.1398	2.5194	3.0708	1.7569	1.7593

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	111.497	C1	C2	H7	108.698
C1	C2	H8	108.698	C2	C1	F4	110.317
C2	C1	H5	111.240	C2	C1	H6	111.240
C2	C3	H9	110.991	C2	C3	H10	111.292
C2	C3	H11	111.292	C3	C2	H7	110.368
C3	C2	H8	110.368	F4	C1	H5	107.569
F4	C1	H6	107.569	H5	C1	H6	108.762
H7	C2	H8	107.085	H9	C3	H10	107.680
H9	C3	H11	107.680	H10	C3	H11	107.733

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.118
2	C	-0.198
3	C	-0.343
4	F	-0.249
5	H	0.064
6	H	0.064
7	H	0.109
8	H	0.109
9	H	0.118
10	H	0.103
11	H	0.103

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

	x	y	z	Total
	-1.733	0.790	0.000	1.905
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.638	2.185	0.016
y	2.185	-26.158	-0.008
z	0.016	-0.008	-24.843

Traceless
	x	y	z
x	-3.138	2.185	0.016
y	2.185	0.582	-0.008
z	0.016	-0.008	2.555

Polar
3z²-r²	5.111
x²-y²	-2.480
xy	2.185
xz	0.016
yz	-0.008

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

	x	y	z
x	5.909	-0.351	-0.001
y	-0.351	5.808	-0.000
z	-0.001	-0.000	5.203

<r²> (average value of r²) Å²

<r²>	103.102
(<r²>)^1/2	10.154

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B2PLYP=FULLultrafine/cc-pVTZ

	hartrees
Energy at 0K	-218.302710
Energy at 298.15K
HF Energy	-218.033246
Nuclear repulsion energy	130.673211

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/cc-pVTZ

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	3139	2999	22.35	43.10	0.75	0.86
2	A	3124	2985	47.38	53.61	0.50	0.67
3	A	3110	2972	41.21	49.94	0.61	0.76
4	A	3089	2951	17.92	100.52	0.60	0.75
5	A	3061	2924	26.75	262.24	0.06	0.12
6	A	3060	2923	29.31	63.05	0.02	0.05
7	A	3053	2917	15.11	64.27	0.32	0.49
8	A	1533	1465	1.58	3.13	0.72	0.84
9	A	1526	1458	7.59	4.07	0.75	0.86
10	A	1514	1447	6.03	9.73	0.75	0.86
11	A	1492	1425	2.49	9.40	0.75	0.85
12	A	1442	1378	9.10	1.24	0.20	0.34
13	A	1424	1360	4.56	0.81	0.62	0.77
14	A	1396	1333	0.19	0.88	0.75	0.86
15	A	1317	1258	1.20	7.61	0.66	0.80
16	A	1290	1232	1.22	4.22	0.74	0.85
17	A	1190	1137	1.54	0.62	0.15	0.26
18	A	1135	1085	9.74	1.95	0.65	0.79
19	A	1095	1046	44.81	3.52	0.67	0.80
20	A	988	944	49.45	4.29	0.73	0.85
21	A	933	891	3.88	0.37	0.73	0.85
22	A	885	845	4.04	9.64	0.13	0.22
23	A	778	743	0.61	0.63	0.33	0.49
24	A	483	462	4.01	0.45	0.74	0.85
25	A	319	305	1.11	0.27	0.29	0.45
26	A	224	214	1.63	0.07	0.46	0.63
27	A	147	140	2.31	0.14	0.72	0.84

Unscaled Zero Point Vibrational Energy (zpe) 21373.1 cm^-1
Scaled (by 0.9554) Zero Point Vibrational Energy (zpe) 20419.9 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 B2PLYP=FULLultrafine/cc-pVTZ

A	B	C
0.48750	0.17052	0.14402

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

Geometric Data calculated at B2PLYP=FULLultrafine/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.792	0.512	0.300
C2	-0.593	0.652	-0.286
C3	-1.526	-0.482	0.118
F4	1.396	-0.653	-0.172
H5	1.431	1.346	0.019
H6	0.756	0.440	1.387
H7	-0.506	0.702	-1.371
H8	-0.995	1.611	0.043
H9	-2.508	-0.362	-0.333
H10	-1.123	-1.441	-0.197
H11	-1.656	-0.513	1.200

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5097	2.5279	1.3945	1.0884	1.0900	2.1246	2.1136	3.4713	2.7798	2.8013
C2	1.5097		1.5233	2.3809	2.1613	2.1595	1.0897	1.0913	2.1677	2.1612	2.1667
C3	2.5279	1.5233		2.9405	3.4780	2.7687	2.1591	2.1608	1.0874	1.0869	1.0894
F4	1.3945	2.3809	2.9405		2.0086	2.0086	2.6253	3.2999	3.9175	2.6392	3.3480
H5	1.0884	2.1613	3.4780	2.0086		1.7748	2.4699	2.4412	4.3081	3.7870	3.7920
H6	1.0900	2.1595	2.7687	2.0086	1.7748		3.0448	2.4988	3.7754	3.0952	2.5996
H7	2.1246	1.0897	2.1591	2.6253	2.4699	3.0448		1.7511	2.4939	2.5207	3.0672
H8	2.1136	1.0913	2.1608	3.2999	2.4412	2.4988	1.7511		2.5147	3.0645	2.5070
H9	3.4713	2.1677	1.0874	3.9175	4.3081	3.7754	2.4939	2.5147		1.7607	1.7598
H10	2.7798	2.1612	1.0869	2.6392	3.7870	3.0952	2.5207	3.0645	1.7607		1.7596
H11	2.8013	2.1667	1.0894	3.3480	3.7920	2.5996	3.0672	2.5070	1.7598	1.7596

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	112.911	C1	C2	H7	108.557
C1	C2	H8	107.616	C2	C1	F4	110.075
C2	C1	H5	111.554	C2	C1	H6	111.314
C2	C3	H9	111.163	C2	C3	H10	110.665
C2	C3	H11	110.959	C3	C2	H7	110.337
C3	C2	H8	110.378	F4	C1	H5	107.350
F4	C1	H6	107.257	H5	C1	H6	109.119
H7	C2	H8	106.816	H9	C3	H10	108.138
H9	C3	H11	107.882	H10	C3	H11	107.904

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.106
2	C	-0.194
3	C	-0.330
4	F	-0.257
5	H	0.081
6	H	0.062
7	H	0.107
8	H	0.097
9	H	0.111
10	H	0.119
11	H	0.099

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

	x	y	z	Total
	-0.974	1.443	0.462	1.801
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.267	1.679	0.646
y	1.679	-25.707	0.032
z	0.646	0.032	-25.028

Traceless
	x	y	z
x	-1.899	1.679	0.646
y	1.679	0.441	0.032
z	0.646	0.032	1.458

Polar
3z²-r²	2.917
x²-y²	-1.560
xy	1.679
xz	0.646
yz	0.032

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

	x	y	z
x	5.993	0.259	0.061
y	0.259	5.584	-0.035
z	0.061	-0.035	5.334

<r²> (average value of r²) Å²

<r²>	91.457
(<r²>)^1/2	9.563

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

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/cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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