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 TPSSh/aug-cc-pVTZ

	hartrees
Energy at 0K	-218.467618
Energy at 298.15K	-218.475388
HF Energy	-218.467618
Nuclear repulsion energy	127.729866

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 TPSSh/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3096	2988	30.92
2	A'	3032	2927	50.01
3	A'	3023	2918	27.68
4	A'	3019	2914	10.40
5	A'	1524	1471	4.79
6	A'	1514	1462	1.70
7	A'	1501	1449	0.26
8	A'	1422	1372	7.31
9	A'	1411	1361	4.48
10	A'	1330	1284	1.22
11	A'	1135	1095	1.07
12	A'	1040	1004	64.29
13	A'	1018	982	65.53
14	A'	895	864	7.25
15	A'	440	425	6.50
16	A'	256	247	3.39
17	A"	3092	2984	82.21
18	A"	3072	2965	2.31
19	A"	3052	2946	4.12
20	A"	1512	1459	6.10
21	A"	1318	1272	0.05
22	A"	1266	1222	0.25
23	A"	1187	1146	1.26
24	A"	887	856	1.03
25	A"	753	727	1.73
26	A"	225	217	0.00
27	A"	120	116	3.22

Unscaled Zero Point Vibrational Energy (zpe) 21069.4 cm^-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 20336.2 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 TPSSh/aug-cc-pVTZ

A	B	C
0.90819	0.12414	0.11635

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

Geometric Data calculated at TPSSh/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.120	-0.780	0.000
C2	0.000	0.730	0.000
C3	-1.464	1.175	0.000
F4	1.470	-1.160	0.000
H5	-0.336	-1.221	0.891
H6	-0.336	-1.221	-0.891
H7	0.516	1.125	-0.880
H8	0.516	1.125	0.880
H9	-1.538	2.264	0.000
H10	-1.992	0.806	-0.883
H11	-1.992	0.806	0.883

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5149	2.5163	1.4026	1.0939	1.0939	2.1347	2.1347	3.4661	2.7845	2.7845
C2	1.5149		1.5303	2.3947	2.1712	2.1712	1.0933	1.0933	2.1721	2.1801	2.1801
C3	2.5163	1.5303		3.7501	2.7942	2.7942	2.1671	2.1671	1.0913	1.0931	1.0931
F4	1.4026	2.3947	3.7501		2.0149	2.0149	2.6275	2.6275	4.5577	4.0778	4.0778
H5	1.0939	2.1712	2.7942	2.0149		1.7821	3.0597	2.4952	3.7925	3.1618	2.6169
H6	1.0939	2.1712	2.7942	2.0149	1.7821		2.4952	3.0597	3.7925	2.6169	3.1618
H7	2.1347	1.0933	2.1671	2.6275	3.0597	2.4952		1.7597	2.5081	2.5274	3.0817
H8	2.1347	1.0933	2.1671	2.6275	2.4952	3.0597	1.7597		2.5081	3.0817	2.5274
H9	3.4661	2.1721	1.0913	4.5577	3.7925	3.7925	2.5081	2.5081		1.7641	1.7641
H10	2.7845	2.1801	1.0931	4.0778	3.1618	2.6169	2.5274	3.0817	1.7641		1.7668
H11	2.7845	2.1801	1.0931	4.0778	2.6169	3.1618	3.0817	2.5274	1.7641	1.7668

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	111.440	C1	C2	H7	108.782
C1	C2	H8	108.782	C2	C1	F4	110.274
C2	C1	H5	111.651	C2	C1	H6	111.651
C2	C3	H9	110.782	C2	C3	H10	111.312
C2	C3	H11	111.312	C3	C2	H7	110.273
C3	C2	H8	110.273	F4	C1	H5	106.978
F4	C1	H6	106.978	H5	C1	H6	109.092
H7	C2	H8	107.174	H9	C3	H10	107.722
H9	C3	H11	107.722	H10	C3	H11	107.826

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.180
2	C	0.005
3	C	-0.328
4	F	-0.459
5	H	0.105
6	H	0.105
7	H	0.042
8	H	0.042
9	H	0.078
10	H	0.116
11	H	0.116

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

	x	y	z	Total
	-1.828	0.867	0.000	2.023
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	6.555	-0.452	0.000
y	-0.452	6.370	0.000
z	0.000	0.000	5.614

<r²> (average value of r²) Å²

<r²>	103.898
(<r²>)^1/2	10.193

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at TPSSh/aug-cc-pVTZ

	hartrees
Energy at 0K	-218.467806
Energy at 298.15K
HF Energy	-218.467806
Nuclear repulsion energy	129.962773

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 TPSSh/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3105	2997	26.60
2	A	3090	2983	52.86
3	A	3076	2969	40.53
4	A	3054	2948	16.65
5	A	3026	2921	15.31
6	A	3025	2920	47.33
7	A	3016	2911	15.89
8	A	1517	1465	1.54
9	A	1516	1464	7.27
10	A	1505	1452	4.47
11	A	1482	1430	2.43
12	A	1423	1373	5.92
13	A	1405	1356	6.32
14	A	1379	1331	1.24
15	A	1301	1256	1.15
16	A	1269	1225	1.09
17	A	1173	1132	1.44
18	A	1118	1079	7.40
19	A	1068	1031	47.31
20	A	966	932	59.57
21	A	914	882	4.33
22	A	866	836	3.97
23	A	758	732	0.78
24	A	465	449	4.18
25	A	302	292	1.09
26	A	204	197	1.41
27	A	135	130	2.26

Unscaled Zero Point Vibrational Energy (zpe) 21079.4 cm^-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 20345.9 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 TPSSh/aug-cc-pVTZ

A	B	C
0.48593	0.16762	0.14199

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

Geometric Data calculated at TPSSh/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.793	0.515	0.302
C2	-0.596	0.649	-0.288
C3	-1.539	-0.483	0.119
F4	1.412	-0.653	-0.172
H5	1.436	1.351	0.018
H6	0.763	0.435	1.393
H7	-0.510	0.700	-1.377
H8	-0.997	1.614	0.043
H9	-2.526	-0.348	-0.328
H10	-1.149	-1.449	-0.206
H11	-1.664	-0.517	1.205

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5151	2.5431	1.4046	1.0928	1.0940	2.1337	2.1161	3.4866	2.8082	2.8131
C2	1.5151		1.5285	2.3962	2.1721	2.1725	1.0939	1.0958	2.1726	2.1709	2.1745
C3	2.5431	1.5285		2.9702	3.4968	2.7866	2.1674	2.1669	1.0918	1.0911	1.0934
F4	1.4046	2.3962	2.9702		2.0133	2.0129	2.6417	3.3148	3.9530	2.6820	3.3721
H5	1.0928	2.1721	3.4968	2.0133		1.7845	2.4817	2.4478	4.3252	3.8176	3.8092
H6	1.0940	2.1725	2.7866	2.0129	1.7845		3.0604	2.5125	3.7937	3.1242	2.6135
H7	2.1337	1.0939	2.1674	2.6417	2.4817	3.0604		1.7574	2.5030	2.5293	3.0790
H8	2.1161	1.0958	2.1669	3.3148	2.4478	2.5125	1.7574		2.5145	3.0763	2.5173
H9	3.4866	2.1726	1.0918	3.9530	4.3252	3.7937	2.5030	2.5145		1.7671	1.7667
H10	2.8082	2.1709	1.0911	2.6820	3.8176	3.1242	2.5293	3.0763	1.7671		1.7670
H11	2.8131	2.1745	1.0934	3.3721	3.8092	2.6135	3.0790	2.5173	1.7667	1.7670

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	113.347	C1	C2	H7	108.659
C1	C2	H8	107.193	C2	C1	F4	110.251
C2	C1	H5	111.773	C2	C1	H6	111.731
C2	C3	H9	110.926	C2	C3	H10	110.835
C2	C3	H11	110.979	C3	C2	H7	110.388
C3	C2	H8	110.237	F4	C1	H5	106.784
F4	C1	H6	106.678	H5	C1	H6	109.379
H7	C2	H8	106.756	H9	C3	H10	108.106
H9	C3	H11	107.895	H10	C3	H11	107.973

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.213
2	C	-0.028
3	C	-0.330
4	F	-0.454
5	H	0.077
6	H	0.109
7	H	0.048
8	H	0.043
9	H	0.072
10	H	0.142
11	H	0.107

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

	x	y	z	Total
	-1.077	1.489	0.472	1.897
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	6.618	0.250	0.057
y	0.250	6.120	-0.034
z	0.057	-0.034	5.785

<r²> (average value of r²) Å²

<r²>	92.430
(<r²>)^1/2	9.614

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

using model chemistry: TPSSh/aug-cc-pVTZ

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: TPSSh/aug-cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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