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 PBE1PBE/6-31+G**

	hartrees
Energy at 0K	-218.146994
Energy at 298.15K	-218.154812
HF Energy	-218.146994
Nuclear repulsion energy	127.984366

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 PBE1PBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3011	23.47
2	A'	3075	2937	44.05
3	A'	3064	2927	31.71
4	A'	3059	2922	11.67
5	A'	1518	1450	6.60
6	A'	1509	1441	4.84
7	A'	1496	1429	0.60
8	A'	1428	1364	17.00
9	A'	1419	1356	4.73
10	A'	1330	1271	0.62
11	A'	1148	1096	1.24
12	A'	1080	1032	95.84
13	A'	1056	1008	33.86
14	A'	911	870	9.22
15	A'	453	432	6.88
16	A'	267	255	3.91
17	A"	3143	3003	69.16
18	A"	3125	2986	4.36
19	A"	3106	2967	4.88
20	A"	1504	1437	10.18
21	A"	1317	1258	0.14
22	A"	1269	1212	0.47
23	A"	1189	1136	1.07
24	A"	895	855	1.61
25	A"	765	731	2.32
26	A"	234	223	0.00
27	A"	124	119	3.70

Unscaled Zero Point Vibrational Energy (zpe) 21316.8 cm^-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 20364.0 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 PBE1PBE/6-31+G**

A	B	C
0.90989	0.12484	0.11701

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

Geometric Data calculated at PBE1PBE/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.122	-0.779	0.000
C2	0.000	0.728	0.000
C3	-1.459	1.172	0.000
F4	1.464	-1.157	0.000
H5	-0.340	-1.219	0.892
H6	-0.340	-1.219	-0.892
H7	0.519	1.123	-0.881
H8	0.519	1.123	0.881
H9	-1.536	2.263	0.000
H10	-1.991	0.804	-0.885
H11	-1.991	0.804	0.885

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5115	2.5111	1.3944	1.0968	1.0968	2.1331	2.1331	3.4644	2.7840	2.7840
C2	1.5115		1.5251	2.3866	2.1683	2.1683	1.0962	1.0962	2.1717	2.1796	2.1796
C3	2.5111	1.5251		3.7375	2.7868	2.7868	2.1662	2.1662	1.0937	1.0958	1.0958
F4	1.3944	2.3866	3.7375		2.0136	2.0136	2.6202	2.6202	4.5494	4.0697	4.0697
H5	1.0968	2.1683	2.7868	2.0136		1.7837	3.0605	2.4949	3.7884	3.1581	2.6110
H6	1.0968	2.1683	2.7868	2.0136	1.7837		2.4949	3.0605	3.7884	2.6110	3.1581
H7	2.1331	1.0962	2.1662	2.6202	3.0605	2.4949		1.7614	2.5101	2.5302	3.0852
H8	2.1331	1.0962	2.1662	2.6202	2.4949	3.0605	1.7614		2.5101	3.0852	2.5302
H9	3.4644	2.1717	1.0937	4.5494	3.7884	3.7884	2.5101	2.5101		1.7659	1.7659
H10	2.7840	2.1796	1.0958	4.0697	3.1581	2.6110	2.5302	3.0852	1.7659		1.7693
H11	2.7840	2.1796	1.0958	4.0697	2.6110	3.1581	3.0852	2.5302	1.7659	1.7693

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	111.572	C1	C2	H7	108.728
C1	C2	H8	108.728	C2	C1	F4	110.363
C2	C1	H5	111.484	C2	C1	H6	111.484
C2	C3	H9	110.978	C2	C3	H10	111.479
C2	C3	H11	111.479	C3	C2	H7	110.383
C3	C2	H8	110.383	F4	C1	H5	107.257
F4	C1	H6	107.257	H5	C1	H6	108.813
H7	C2	H8	106.910	H9	C3	H10	107.519
H9	C3	H11	107.519	H10	C3	H11	107.668

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.063
2	C	-0.264
3	C	-0.546
4	F	-0.317
5	H	0.154
6	H	0.154
7	H	0.182
8	H	0.182
9	H	0.179
10	H	0.170
11	H	0.170

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

	x	y	z	Total
	-1.949	0.898	0.000	2.146
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.920	2.412	0.000
y	2.412	-26.097	0.000
z	0.000	0.000	-24.771

Traceless
	x	y	z
x	-3.486	2.412	0.000
y	2.412	0.748	0.000
z	0.000	0.000	2.738

Polar
3z²-r²	5.475
x²-y²	-2.823
xy	2.412
xz	0.000
yz	0.000

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

	x	y	z
x	5.812	-0.294	0.000
y	-0.294	5.642	0.000
z	0.000	0.000	5.104

<r²> (average value of r²) Å²

<r²>	103.543
(<r²>)^1/2	10.176

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at PBE1PBE/6-31+G**

	hartrees
Energy at 0K	-218.147179
Energy at 298.15K
HF Energy	-218.147179
Nuclear repulsion energy	130.225295

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 PBE1PBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	3018	19.66
2	A	3144	3003	41.24
3	A	3128	2988	37.56
4	A	3106	2968	14.29
5	A	3068	2931	34.19
6	A	3064	2927	29.09
7	A	3059	2922	16.87
8	A	1513	1445	2.20
9	A	1509	1442	12.17
10	A	1496	1429	8.50
11	A	1476	1410	4.13
12	A	1425	1362	12.30
13	A	1417	1354	7.06
14	A	1378	1316	0.69
15	A	1304	1246	1.62
16	A	1274	1217	1.16
17	A	1176	1124	1.30
18	A	1130	1079	9.92
19	A	1104	1055	57.53
20	A	990	946	55.19
21	A	922	881	3.64
22	A	889	849	4.63
23	A	770	735	0.81
24	A	479	458	4.22
25	A	316	302	1.21
26	A	213	204	1.62
27	A	140	134	2.67

Unscaled Zero Point Vibrational Energy (zpe) 21324.8 cm^-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 20371.6 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 PBE1PBE/6-31+G**

A	B	C
0.48781	0.16862	0.14280

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

Geometric Data calculated at PBE1PBE/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.793	0.511	0.300
C2	-0.594	0.648	-0.286
C3	-1.535	-0.480	0.118
F4	1.406	-0.652	-0.171
H5	1.437	1.351	0.017
H6	0.762	0.434	1.394
H7	-0.509	0.703	-1.378
H8	-0.995	1.616	0.045
H9	-2.525	-0.345	-0.327
H10	-1.147	-1.448	-0.211
H11	-1.659	-0.521	1.206

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5114	2.5362	1.3969	1.0956	1.0969	2.1321	2.1165	3.4835	2.8042	2.8102
C2	1.5114		1.5237	2.3877	2.1701	2.1693	1.0968	1.0984	2.1724	2.1699	2.1742
C3	2.5362	1.5237		2.9593	3.4919	2.7821	2.1653	2.1657	1.0942	1.0937	1.0960
F4	1.3969	2.3877	2.9593		2.0119	2.0111	2.6370	3.3093	3.9458	2.6739	3.3626
H5	1.0956	2.1701	3.4919	2.0119		1.7866	2.4801	2.4463	4.3236	3.8163	3.8084
H6	1.0969	2.1693	2.7821	2.0111	1.7866		3.0610	2.5102	3.7914	3.1248	2.6097
H7	2.1321	1.0968	2.1653	2.6370	2.4801	3.0610		1.7596	2.5039	2.5290	3.0816
H8	2.1165	1.0984	2.1657	3.3093	2.4463	2.5102	1.7596		2.5152	3.0788	2.5206
H9	3.4835	2.1724	1.0942	3.9458	4.3236	3.7914	2.5039	2.5152		1.7696	1.7691
H10	2.8042	2.1699	1.0937	2.6739	3.8163	3.1248	2.5290	3.0788	1.7696		1.7695
H11	2.8102	2.1742	1.0960	3.3626	3.8084	2.6097	3.0816	2.5206	1.7691	1.7695

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	113.363	C1	C2	H7	108.618
C1	C2	H8	107.329	C2	C1	F4	110.309
C2	C1	H5	111.700	C2	C1	H6	111.556
C2	C3	H9	111.098	C2	C3	H10	110.926
C2	C3	H11	111.133	C3	C2	H7	110.378
C3	C2	H8	110.314	F4	C1	H5	107.023
F4	C1	H6	106.885	H5	C1	H6	109.152
H7	C2	H8	106.566	H9	C3	H10	107.960
H9	C3	H11	107.752	H10	C3	H11	107.822

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.028
2	C	-0.283
3	C	-0.556
4	F	-0.316
5	H	0.154
6	H	0.150
7	H	0.183
8	H	0.170
9	H	0.170
10	H	0.190
11	H	0.166

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

	x	y	z	Total
	-1.126	1.596	0.516	2.020
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.353	1.950	0.776
y	1.950	-25.654	-0.024
z	0.776	-0.024	-24.957

Traceless
	x	y	z
x	-2.047	1.950	0.776
y	1.950	0.501	-0.024
z	0.776	-0.024	1.546

Polar
3z²-r²	3.093
x²-y²	-1.699
xy	1.950
xz	0.776
yz	-0.024

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

	x	y	z
x	5.865	0.199	0.053
y	0.199	5.488	-0.033
z	0.053	-0.033	5.265

<r²> (average value of r²) Å²

<r²>	92.100
(<r²>)^1/2	9.597

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

using model chemistry: PBE1PBE/6-31+G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2FCH2CH3 (1-Fluoropropane)

using model chemistry: PBE1PBE/6-31+G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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