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 PBEPBEultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-218.131373
Energy at 298.15K	-218.139063
HF Energy	-218.131373
Nuclear repulsion energy	126.743989

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 PBEPBEultrafine/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3060	3041	24.17
2	A'	2984	2966	37.67
3	A'	2971	2952	26.02
4	A'	2962	2943	23.77
5	A'	1439	1430	6.74
6	A'	1429	1421	1.33
7	A'	1418	1409	0.91
8	A'	1350	1342	11.02
9	A'	1341	1332	0.70
10	A'	1263	1256	0.53
11	A'	1100	1093	1.32
12	A'	1031	1025	10.41
13	A'	989	983	113.96
14	A'	873	867	8.31
15	A'	435	433	6.68
16	A'	259	258	3.15
17	A"	3050	3031	64.15
18	A"	3030	3011	4.93
19	A"	3008	2990	8.95
20	A"	1424	1416	7.02
21	A"	1258	1251	0.09
22	A"	1208	1201	0.23
23	A"	1131	1125	0.75
24	A"	858	853	1.05
25	A"	735	730	2.27
26	A"	217	216	0.00
27	A"	120	119	3.00

Unscaled Zero Point Vibrational Energy (zpe) 20470.9 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 20346.0 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 PBEPBEultrafine/aug-cc-pVDZ

A	B	C
0.89423	0.12253	0.11489

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.114	-0.782	0.000
C2	0.000	0.733	0.000
C3	-1.465	1.189	0.000
F4	1.477	-1.175	0.000
H5	-0.349	-1.230	0.903
H6	-0.349	-1.230	-0.903
H7	0.525	1.130	-0.890
H8	0.525	1.130	0.890
H9	-1.533	2.291	0.000
H10	-2.004	0.821	-0.894
H11	-2.004	0.821	0.894

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5192	2.5251	1.4182	1.1091	1.1091	2.1485	2.1485	3.4869	2.8025	2.8025
C2	1.5192		1.5340	2.4124	2.1882	2.1882	1.1073	1.1073	2.1861	2.1962	2.1962
C3	2.5251	1.5340		3.7733	2.8121	2.8121	2.1809	2.1809	1.1048	1.1070	1.1070
F4	1.4182	2.4124	3.7733		2.0377	2.0377	2.6472	2.6472	4.5904	4.1106	4.1106
H5	1.1091	2.1882	2.8121	2.0377		1.8060	3.0896	2.5159	3.8228	3.1893	2.6349
H6	1.1091	2.1882	2.8121	2.0377	1.8060		2.5159	3.0896	3.8228	2.6349	3.1893
H7	2.1485	1.1073	2.1809	2.6472	3.0896	2.5159		1.7809	2.5257	2.5481	3.1108
H8	2.1485	1.1073	2.1809	2.6472	2.5159	3.0896	1.7809		2.5257	3.1108	2.5481
H9	3.4869	2.1861	1.1048	4.5904	3.8228	3.8228	2.5257	2.5257		1.7844	1.7844
H10	2.8025	2.1962	1.1070	4.1106	3.1893	2.6349	2.5481	3.1108	1.7844		1.7879
H11	2.8025	2.1962	1.1070	4.1106	2.6349	3.1893	3.1108	2.5481	1.7844	1.7879

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	111.593	C1	C2	H7	108.759
C1	C2	H8	108.759	C2	C1	F4	110.377
C2	C1	H5	111.779	C2	C1	H6	111.779
C2	C3	H9	110.829	C2	C3	H10	111.496
C2	C3	H11	111.496	C3	C2	H7	110.273
C3	C2	H8	110.273	F4	C1	H5	106.828
F4	C1	H6	106.828	H5	C1	H6	109.008
H7	C2	H8	107.056	H9	C3	H10	107.560
H9	C3	H11	107.560	H10	C3	H11	107.709

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.976
2	C	0.601
3	C	0.611
4	F	-0.419
5	H	-0.328
6	H	-0.328
7	H	-0.257
8	H	-0.257
9	H	-0.224
10	H	-0.188
11	H	-0.188

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

	x	y	z	Total
	-1.817	0.900	0.000	2.027
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.113	2.272	0.000
y	2.272	-26.456	0.000
z	0.000	0.000	-25.112

Traceless
	x	y	z
x	-3.328	2.272	0.000
y	2.272	0.656	0.000
z	0.000	0.000	2.672

Polar
3z²-r²	5.344
x²-y²	-2.657
xy	2.272
xz	0.000
yz	0.000

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

	x	y	z
x	6.883	-0.483	0.000
y	-0.483	6.688	0.000
z	0.000	0.000	5.864

<r²> (average value of r²) Å²

<r²>	105.330
(<r²>)^1/2	10.263

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at PBEPBEultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-218.131733
Energy at 298.15K
HF Energy	-218.131733
Nuclear repulsion energy	128.917746

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 PBEPBEultrafine/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3065	3046	19.67
2	A	3051	3032	39.70
3	A	3028	3009	40.25
4	A	3011	2992	13.60
5	A	2973	2955	22.85
6	A	2969	2951	32.68
7	A	2963	2945	24.34
8	A	1432	1424	3.00
9	A	1430	1421	8.91
10	A	1417	1408	5.01
11	A	1397	1389	3.38
12	A	1348	1339	7.02
13	A	1339	1331	5.01
14	A	1308	1300	0.53
15	A	1245	1237	1.18
16	A	1211	1203	0.77
17	A	1121	1114	1.23
18	A	1081	1075	2.79
19	A	1044	1037	41.17
20	A	932	926	66.97
21	A	881	875	3.74
22	A	858	852	6.57
23	A	733	729	0.89
24	A	460	457	3.74
25	A	306	305	1.22
26	A	205	204	1.48
27	A	136	135	2.06

Unscaled Zero Point Vibrational Energy (zpe) 20469.8 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 20345.0 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 PBEPBEultrafine/aug-cc-pVDZ

A	B	C
0.48019	0.16483	0.13990

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.791	0.522	0.304
C2	-0.601	0.645	-0.292
C3	-1.550	-0.484	0.120
F4	1.429	-0.655	-0.171
H5	1.439	1.373	0.017
H6	0.760	0.439	1.410
H7	-0.509	0.694	-1.395
H8	-1.005	1.627	0.034
H9	-2.547	-0.350	-0.337
H10	-1.158	-1.467	-0.201
H11	-1.682	-0.514	1.218

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5185	2.5541	1.4210	1.1078	1.1093	2.1464	2.1255	3.5089	2.8292	2.8321
C2	1.5185		1.5318	2.4135	2.1875	2.1886	1.1080	1.1101	2.1869	2.1861	2.1894
C3	2.5541	1.5318		2.9976	3.5203	2.8021	2.1828	2.1818	1.1053	1.1049	1.1073
F4	1.4210	2.4135	2.9976		2.0369	2.0360	2.6600	3.3426	3.9913	2.7110	3.4101
H5	1.1078	2.1875	3.5203	2.0369		1.8092	2.5005	2.4574	4.3572	3.8540	3.8396
H6	1.1093	2.1886	2.8021	2.0360	1.8092		3.0894	2.5337	3.8225	3.1469	2.6279
H7	2.1464	1.1080	2.1828	2.6600	2.5005	3.0894		1.7765	2.5224	2.5523	3.1086
H8	2.1255	1.1101	2.1818	3.3426	2.4574	2.5337	1.7765		2.5343	3.1057	2.5381
H9	3.5089	2.1869	1.1053	3.9913	4.3572	3.8225	2.5224	2.5343		1.7878	1.7874
H10	2.8292	2.1861	1.1049	2.7110	3.8540	3.1469	2.5523	3.1057	1.7878		1.7882
H11	2.8321	2.1894	1.1073	3.4101	3.8396	2.6279	3.1086	2.5381	1.7874	1.7882

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	113.716	C1	C2	H7	108.608
C1	C2	H8	106.891	C2	C1	F4	110.338
C2	C1	H5	111.853	C2	C1	H6	111.841
C2	C3	H9	111.017	C2	C3	H10	110.972
C2	C3	H11	111.100	C3	C2	H7	110.535
C3	C2	H8	110.330	F4	C1	H5	106.659
F4	C1	H6	106.499	H5	C1	H6	109.382
H7	C2	H8	106.443	H9	C3	H10	107.970
H9	C3	H11	107.773	H10	C3	H11	107.863

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.979
2	C	0.642
3	C	0.584
4	F	-0.426
5	H	-0.299
6	H	-0.313
7	H	-0.326
8	H	-0.256
9	H	-0.214
10	H	-0.168
11	H	-0.205

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

	x	y	z	Total
	-1.110	1.476	0.450	1.901
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.676	1.762	0.709
y	1.762	-26.007	-0.028
z	0.709	-0.028	-25.340

Traceless
	x	y	z
x	-2.003	1.762	0.709
y	1.762	0.502	-0.028
z	0.709	-0.028	1.502

Polar
3z²-r²	3.003
x²-y²	-1.670
xy	1.762
xz	0.709
yz	-0.028

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

	x	y	z
x	6.946	0.241	0.065
y	0.241	6.420	-0.031
z	0.065	-0.031	6.065

<r²> (average value of r²) Å²

<r²>	93.864
(<r²>)^1/2	9.688

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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