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 B1B95/cc-pVDZ

	hartrees
Energy at 0K	-218.281348
Energy at 298.15K	-218.289168
HF Energy	-218.281348
Nuclear repulsion energy	128.288599

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 B1B95/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	3035	22.20
2	A'	3073	2954	29.50
3	A'	3063	2944	27.72
4	A'	3047	2929	33.14
5	A'	1497	1439	3.42
6	A'	1485	1427	4.48
7	A'	1470	1413	0.56
8	A'	1426	1370	14.56
9	A'	1399	1344	3.12
10	A'	1318	1266	2.66
11	A'	1145	1100	2.22
12	A'	1101	1058	98.44
13	A'	1069	1028	11.44
14	A'	908	873	8.70
15	A'	451	433	6.20
16	A'	257	247	2.91
17	A"	3145	3023	57.95
18	A"	3121	3000	13.14
19	A"	3093	2973	18.76
20	A"	1474	1417	7.35
21	A"	1306	1255	0.03
22	A"	1258	1209	0.70
23	A"	1182	1136	1.34
24	A"	886	852	1.90
25	A"	768	738	2.52
26	A"	237	228	0.00
27	A"	127	122	2.78

Unscaled Zero Point Vibrational Energy (zpe) 21228.8 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 20405.1 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 B1B95/cc-pVDZ

A	B	C
0.91236	0.12564	0.11777

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.124	-0.781	0.000
C2	0.000	0.722	0.000
C3	-1.449	1.176	0.000
F4	1.456	-1.153	0.000
H5	-0.352	-1.219	0.892
H6	-0.352	-1.219	-0.892
H7	0.527	1.115	-0.882
H8	0.527	1.115	0.882
H9	-1.522	2.270	0.000
H10	-1.987	0.810	-0.887
H11	-1.987	0.810	0.887

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5081	2.5110	1.3830	1.1017	1.1017	2.1297	2.1297	3.4671	2.7877	2.7877
C2	1.5081		1.5189	2.3737	2.1645	2.1645	1.0998	1.0998	2.1712	2.1773	2.1773
C3	2.5110	1.5189		3.7235	2.7808	2.7808	2.1647	2.1647	1.0970	1.0994	1.0994
F4	1.3830	2.3737	3.7235		2.0174	2.0174	2.6049	2.6049	4.5372	4.0607	4.0607
H5	1.1017	2.1645	2.7808	2.0174		1.7842	3.0603	2.4937	3.7864	3.1542	2.6048
H6	1.1017	2.1645	2.7808	2.0174	1.7842		2.4937	3.0603	3.7864	2.6048	3.1542
H7	2.1297	1.0998	2.1647	2.6049	3.0603	2.4937		1.7638	2.5117	2.5317	3.0882
H8	2.1297	1.0998	2.1647	2.6049	2.4937	3.0603	1.7638		2.5117	3.0882	2.5317
H9	3.4671	2.1712	1.0970	4.5372	3.7864	3.7864	2.5117	2.5117		1.7708	1.7708
H10	2.7877	2.1773	1.0994	4.0607	3.1542	2.6048	2.5317	3.0882	1.7708		1.7733
H11	2.7877	2.1773	1.0994	4.0607	2.6048	3.1542	3.0882	2.5317	1.7708	1.7733

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	112.102	C1	C2	H7	108.485
C1	C2	H8	108.485	C2	C1	F4	110.302
C2	C1	H5	111.111	C2	C1	H6	111.111
C2	C3	H9	111.178	C2	C3	H10	111.513
C2	C3	H11	111.513	C3	C2	H7	110.486
C3	C2	H8	110.486	F4	C1	H5	108.029
F4	C1	H6	108.029	H5	C1	H6	108.140
H7	C2	H8	106.610	H9	C3	H10	107.460
H9	C3	H11	107.460	H10	C3	H11	107.501

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.221
2	C	-0.114
3	C	-0.078
4	F	-0.257
5	H	0.022
6	H	0.022
7	H	0.038
8	H	0.038
9	H	0.038
10	H	0.036
11	H	0.036

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

	x	y	z	Total
	-1.640	0.747	0.000	1.802
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.817	2.039	0.000
y	2.039	-25.634	0.000
z	0.000	0.000	-24.462

Traceless
	x	y	z
x	-2.769	2.039	0.000
y	2.039	0.506	0.000
z	0.000	0.000	2.263

Polar
3z²-r²	4.527
x²-y²	-2.183
xy	2.039
xz	0.000
yz	0.000

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

	x	y	z
x	5.368	-0.256	0.000
y	-0.256	5.346	0.000
z	0.000	0.000	4.863

<r²> (average value of r²) Å²

<r²>	102.697
(<r²>)^1/2	10.134

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B1B95/cc-pVDZ

	hartrees
Energy at 0K	-218.282074
Energy at 298.15K
HF Energy	-218.282074
Nuclear repulsion energy	130.841178

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 B1B95/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3166	3043	17.44
2	A	3150	3028	36.56
3	A	3117	2996	40.34
4	A	3106	2985	28.81
5	A	3067	2948	8.04
6	A	3065	2947	31.93
7	A	3052	2934	40.65
8	A	1488	1431	0.47
9	A	1483	1425	9.67
10	A	1461	1404	6.34
11	A	1450	1394	2.57
12	A	1418	1363	14.46
13	A	1396	1342	3.59
14	A	1359	1307	1.20
15	A	1296	1245	1.21
16	A	1266	1217	1.54
17	A	1169	1124	1.44
18	A	1122	1078	30.07
19	A	1115	1072	35.59
20	A	990	951	39.95
21	A	916	880	2.74
22	A	899	864	4.43
23	A	762	733	0.69
24	A	476	457	3.59
25	A	312	300	0.97
26	A	185	178	1.07
27	A	122	117	3.35

Unscaled Zero Point Vibrational Energy (zpe) 21203.7 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 20381.0 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 B1B95/cc-pVDZ

A	B	C
0.48116	0.17403	0.14559

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.798	0.514	0.289
C2	-0.593	0.662	-0.275
C3	-1.509	-0.484	0.117
F4	1.370	-0.663	-0.169
H5	1.449	1.347	-0.016
H6	0.780	0.468	1.390
H7	-0.518	0.730	-1.370
H8	-0.999	1.626	0.071
H9	-2.496	-0.390	-0.352
H10	-1.071	-1.441	-0.194
H11	-1.656	-0.523	1.206

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5082	2.5191	1.3868	1.1002	1.1018	2.1291	2.1248	3.4753	2.7471	2.8178
C2	1.5082		1.5185	2.3711	2.1689	2.1665	1.1005	1.1011	2.1757	2.1582	2.1746
C3	2.5191	1.5185		2.8985	3.4807	2.7866	2.1607	2.1707	1.0973	1.0973	1.0996
F4	1.3868	2.3711	2.8985		2.0174	2.0148	2.6361	3.3033	3.8800	2.5619	3.3273
H5	1.1002	2.1689	3.4807	2.0174		1.7876	2.4662	2.4656	4.3230	3.7617	3.8252
H6	1.1018	2.1665	2.7866	2.0148	1.7876		3.0616	2.4994	3.8084	3.0950	2.6369
H7	2.1291	1.1005	2.1607	2.6361	2.4662	3.0616		1.7638	2.4905	2.5304	3.0831
H8	2.1248	1.1011	2.1707	3.3033	2.4656	2.4994	1.7638		2.5455	3.0787	2.5177
H9	3.4753	2.1757	1.0973	3.8800	4.3230	3.8084	2.4905	2.5455		1.7779	1.7753
H10	2.7471	2.1582	1.0973	2.5619	3.7617	3.0950	2.5304	3.0787	1.7779		1.7733
H11	2.8178	2.1746	1.0996	3.3273	3.8252	2.6369	3.0831	2.5177	1.7753	1.7733

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	112.665	C1	C2	H7	108.384
C1	C2	H8	108.019	C2	C1	F4	109.905
C2	C1	H5	111.546	C2	C1	H6	111.259
C2	C3	H9	111.545	C2	C3	H10	110.151
C2	C3	H11	111.315	C3	C2	H7	110.156
C3	C2	H8	110.911	F4	C1	H5	107.869
F4	C1	H6	107.570	H5	C1	H6	108.549
H7	C2	H8	106.473	H9	C3	H10	108.218
H9	C3	H11	107.820	H10	C3	H11	107.646

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.218
2	C	-0.120
3	C	-0.059
4	F	-0.259
5	H	0.023
6	H	0.022
7	H	0.038
8	H	0.026
9	H	0.032
10	H	0.047
11	H	0.031

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

	x	y	z	Total
	-0.877	1.382	0.428	1.692
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.552	1.617	0.590
y	1.617	-25.184	0.039
z	0.590	0.039	-24.593

Traceless
	x	y	z
x	-1.663	1.617	0.590
y	1.617	0.389	0.039
z	0.590	0.039	1.274

Polar
3z²-r²	2.549
x²-y²	-1.368
xy	1.617
xz	0.590
yz	0.039

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

	x	y	z
x	5.495	0.285	0.064
y	0.285	5.127	-0.048
z	0.064	-0.048	4.961

<r²> (average value of r²) Å²

<r²>	90.485
(<r²>)^1/2	9.512

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

using model chemistry: B1B95/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: B1B95/cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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