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 B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-218.303772
Energy at 298.15K	-218.311593
HF Energy	-218.303772
Nuclear repulsion energy	127.788699

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3134	3024	22.83
2	A'	3051	2944	31.53
3	A'	3041	2935	28.04
4	A'	3025	2920	32.69
5	A'	1492	1440	3.58
6	A'	1480	1428	4.04
7	A'	1466	1415	0.63
8	A'	1419	1370	14.39
9	A'	1395	1347	2.22
10	A'	1315	1269	2.29
11	A'	1138	1098	1.73
12	A'	1084	1046	90.96
13	A'	1057	1020	18.26
14	A'	904	872	9.11
15	A'	450	434	6.14
16	A'	263	254	2.86
17	A"	3122	3013	58.68
18	A"	3098	2989	14.75
19	A"	3071	2963	17.60
20	A"	1471	1420	7.41
21	A"	1303	1257	0.03
22	A"	1255	1211	0.67
23	A"	1178	1137	1.22
24	A"	886	855	1.91
25	A"	768	741	2.73
26	A"	237	229	0.00
27	A"	127	123	2.72

Unscaled Zero Point Vibrational Energy (zpe) 21115.3 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 20376.3 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 B3PW91/cc-pVDZ

A	B	C
0.90721	0.12452	0.11675

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.123	-0.785	0.000
C2	0.000	0.724	0.000
C3	-1.454	1.184	0.000
F4	1.460	-1.161	0.000
H5	-0.354	-1.224	0.895
H6	-0.354	-1.224	-0.895
H7	0.528	1.119	-0.884
H8	0.528	1.119	0.884
H9	-1.522	2.282	0.000
H10	-1.994	0.819	-0.889
H11	-1.994	0.819	0.889

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5139	2.5226	1.3888	1.1050	1.1050	2.1377	2.1377	3.4804	2.8017	2.8017
C2	1.5139		1.5247	2.3844	2.1723	2.1723	1.1032	1.1032	2.1780	2.1857	2.1857
C3	2.5226	1.5247		3.7403	2.7939	2.7939	2.1714	2.1714	1.1003	1.1026	1.1026
F4	1.3888	2.3844	3.7403		2.0240	2.0240	2.6167	2.6167	4.5549	4.0801	4.0801
H5	1.1050	2.1723	2.7939	2.0240		1.7894	3.0708	2.5031	3.8018	3.1697	2.6201
H6	1.1050	2.1723	2.7939	2.0240	1.7894		2.5031	3.0708	3.8018	2.6201	3.1697
H7	2.1377	1.1032	2.1714	2.6167	3.0708	2.5031		1.7686	2.5177	2.5404	3.0982
H8	2.1377	1.1032	2.1714	2.6167	2.5031	3.0708	1.7686		2.5177	3.0982	2.5404
H9	3.4804	2.1780	1.1003	4.5549	3.8018	3.8018	2.5177	2.5177		1.7757	1.7757
H10	2.8017	2.1857	1.1026	4.0801	3.1697	2.6201	2.5404	3.0982	1.7757		1.7784
H11	2.8017	2.1857	1.1026	4.0801	2.6201	3.1697	3.0982	2.5404	1.7757	1.7784

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	112.234	C1	C2	H7	108.518
C1	C2	H8	108.518	C2	C1	F4	110.385
C2	C1	H5	111.131	C2	C1	H6	111.131
C2	C3	H9	111.107	C2	C3	H10	111.578
C2	C3	H11	111.578	C3	C2	H7	110.410
C3	C2	H8	110.410	F4	C1	H5	107.968
F4	C1	H6	107.968	H5	C1	H6	108.135
H7	C2	H8	106.559	H9	C3	H10	107.428
H9	C3	H11	107.428	H10	C3	H11	107.502

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.200
2	C	-0.132
3	C	-0.111
4	F	-0.256
5	H	0.032
6	H	0.032
7	H	0.047
8	H	0.047
9	H	0.049
10	H	0.046
11	H	0.046

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

	x	y	z	Total
	-1.635	0.746	0.000	1.798
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.796	2.046	0.000
y	2.046	-25.639	0.000
z	0.000	0.000	-24.463

Traceless
	x	y	z
x	-2.745	2.046	0.000
y	2.046	0.491	0.000
z	0.000	0.000	2.254

Polar
3z²-r²	4.509
x²-y²	-2.157
xy	2.046
xz	0.000
yz	0.000

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

	x	y	z
x	5.405	-0.267	0.000
y	-0.267	5.381	0.000
z	0.000	0.000	4.883

<r²> (average value of r²) Å²

<r²>	103.436
(<r²>)^1/2	10.170

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-218.304320
Energy at 298.15K
HF Energy	-218.304320
Nuclear repulsion energy	130.160668

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3144	3034	18.03
2	A	3127	3018	36.33
3	A	3093	2985	46.50
4	A	3081	2973	24.29
5	A	3046	2939	16.67
6	A	3042	2935	27.08
7	A	3030	2924	39.11
8	A	1484	1432	0.76
9	A	1479	1428	9.24
10	A	1463	1412	6.48
11	A	1447	1397	2.56
12	A	1413	1364	13.89
13	A	1396	1347	3.66
14	A	1361	1313	1.11
15	A	1293	1247	1.18
16	A	1261	1217	1.39
17	A	1165	1124	1.25
18	A	1120	1080	10.49
19	A	1103	1064	49.57
20	A	986	952	45.10
21	A	915	883	3.11
22	A	887	856	4.56
23	A	767	740	0.70
24	A	478	461	3.49
25	A	315	304	1.14
26	A	218	211	1.72
27	A	144	139	2.28

Unscaled Zero Point Vibrational Energy (zpe) 21129.3 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 20389.8 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 B3PW91/cc-pVDZ

A	B	C
0.48187	0.17040	0.14331

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.800	0.513	0.292
C2	-0.595	0.657	-0.278
C3	-1.526	-0.483	0.117
F4	1.390	-0.661	-0.169
H5	1.446	1.355	-0.008
H6	0.779	0.463	1.396
H7	-0.517	0.721	-1.377
H8	-1.000	1.627	0.062
H9	-2.517	-0.373	-0.350
H10	-1.106	-1.450	-0.197
H11	-1.672	-0.521	1.210

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5139	2.5364	1.3927	1.1035	1.1050	2.1367	2.1293	3.4923	2.7789	2.8325
C2	1.5139		1.5244	2.3857	2.1741	2.1739	1.1038	1.1047	2.1815	2.1695	2.1825
C3	2.5364	1.5244		2.9363	3.4973	2.8003	2.1681	2.1754	1.1006	1.1002	1.1028
F4	1.3927	2.3857	2.9363		2.0235	2.0219	2.6472	3.3171	3.9219	2.6180	3.3618
H5	1.1035	2.1741	3.4973	2.0235		1.7924	2.4765	2.4622	4.3368	3.7969	3.8380
H6	1.1050	2.1739	2.8003	2.0219	1.7924		3.0717	2.5092	3.8216	3.1221	2.6477
H7	2.1367	1.1038	2.1681	2.6472	2.4765	3.0717		1.7682	2.4998	2.5395	3.0934
H8	2.1293	1.1047	2.1754	3.3171	2.4622	2.5092	1.7682		2.5436	3.0896	2.5269
H9	3.4923	2.1815	1.1006	3.9219	4.3368	3.8216	2.4998	2.5436		1.7815	1.7797
H10	2.7789	2.1695	1.1002	2.6180	3.7969	3.1221	2.5395	3.0896	1.7815		1.7783
H11	2.8325	2.1825	1.1028	3.3618	3.8380	2.6477	3.0934	2.5269	1.7797	1.7783

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	113.194	C1	C2	H7	108.408
C1	C2	H8	107.790	C2	C1	F4	110.262
C2	C1	H5	111.364	C2	C1	H6	111.262
C2	C3	H9	111.395	C2	C3	H10	110.456
C2	C3	H11	111.340	C3	C2	H7	110.139
C3	C2	H8	110.662	F4	C1	H5	107.758
F4	C1	H6	107.542	H5	C1	H6	108.505
H7	C2	H8	106.381	H9	C3	H10	108.092
H9	C3	H11	107.754	H10	C3	H11	107.650

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.198
2	C	-0.140
3	C	-0.092
4	F	-0.257
5	H	0.033
6	H	0.032
7	H	0.048
8	H	0.036
9	H	0.043
10	H	0.057
11	H	0.041

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

	x	y	z	Total
	-0.901	1.369	0.430	1.694
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.600	1.622	0.596
y	1.622	-25.157	0.040
z	0.596	0.040	-24.588

Traceless
	x	y	z
x	-1.728	1.622	0.596
y	1.622	0.437	0.040
z	0.596	0.040	1.291

Polar
3z²-r²	2.581
x²-y²	-1.443
xy	1.622
xz	0.596
yz	0.040

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

	x	y	z
x	5.536	0.277	0.063
y	0.277	5.159	-0.045
z	0.063	-0.045	4.984

<r²> (average value of r²) Å²

<r²>	91.577
(<r²>)^1/2	9.570

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

using model chemistry: B3PW91/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: B3PW91/cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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