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/TZVP

	hartrees
Energy at 0K	-218.188418
Energy at 298.15K	-218.196151
HF Energy	-218.188418
Nuclear repulsion energy	127.183757

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3050	3016	24.29
2	A'	2978	2944	42.69
3	A'	2969	2935	14.72
4	A'	2952	2918	29.37
5	A'	1469	1453	7.53
6	A'	1457	1440	2.27
7	A'	1445	1429	0.46
8	A'	1381	1366	16.40
9	A'	1367	1351	0.47
10	A'	1293	1278	0.30
11	A'	1109	1097	0.80
12	A'	1026	1014	20.97
13	A'	997	986	99.03
14	A'	879	869	9.74
15	A'	439	434	6.43
16	A'	259	256	3.33
17	A"	3041	3006	62.43
18	A"	3018	2983	7.28
19	A"	2992	2958	13.65
20	A"	1453	1437	8.69
21	A"	1278	1263	0.27
22	A"	1229	1215	0.19
23	A"	1152	1138	0.76
24	A"	874	864	1.62
25	A"	751	743	2.24
26	A"	225	222	0.00
27	A"	124	122	3.10

Unscaled Zero Point Vibrational Energy (zpe) 20602.8 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 20367.9 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 PBEPBEultrafine/TZVP

A	B	C
0.90277	0.12311	0.11544

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

Geometric Data calculated at PBEPBEultrafine/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.119	-0.781	0.000
C2	0.000	0.732	0.000
C3	-1.463	1.185	0.000
F4	1.473	-1.172	0.000
H5	-0.350	-1.219	0.897
H6	-0.350	-1.219	-0.897
H7	0.522	1.128	-0.885
H8	0.522	1.128	0.885
H9	-1.535	2.281	0.000
H10	-1.999	0.817	-0.889
H11	-1.999	0.817	0.889

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5173	2.5227	1.4091	1.1034	1.1034	2.1425	2.1425	3.4798	2.7982	2.7982
C2	1.5173		1.5313	2.4071	2.1761	2.1761	1.1016	1.1016	2.1808	2.1894	2.1894
C3	2.5227	1.5313		3.7644	2.7967	2.7967	2.1741	2.1741	1.0988	1.1009	1.1009
F4	1.4091	2.4071	3.7644		2.0323	2.0323	2.6419	2.6419	4.5793	4.0989	4.0989
H5	1.1034	2.1761	2.7967	2.0323		1.7938	3.0741	2.5047	3.8027	3.1710	2.6205
H6	1.1034	2.1761	2.7967	2.0323	1.7938		2.5047	3.0741	3.8027	2.6205	3.1710
H7	2.1425	1.1016	2.1741	2.6419	3.0741	2.5047		1.7708	2.5188	2.5403	3.0984
H8	2.1425	1.1016	2.1741	2.6419	2.5047	3.0741	1.7708		2.5188	3.0984	2.5403
H9	3.4798	2.1808	1.0988	4.5793	3.8027	3.8027	2.5188	2.5188		1.7740	1.7740
H10	2.7982	2.1894	1.1009	4.0989	3.1710	2.6205	2.5403	3.0984	1.7740		1.7772
H11	2.7982	2.1894	1.1009	4.0989	2.6205	3.1710	3.0984	2.5403	1.7740	1.7772

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	111.686	C1	C2	H7	108.756
C1	C2	H8	108.756	C2	C1	F4	110.628
C2	C1	H5	111.295	C2	C1	H6	111.295
C2	C3	H9	110.960	C2	C3	H10	111.517
C2	C3	H11	111.517	C3	C2	H7	110.265
C3	C2	H8	110.265	F4	C1	H5	107.348
F4	C1	H6	107.348	H5	C1	H6	108.760
H7	C2	H8	106.979	H9	C3	H10	107.503
H9	C3	H11	107.503	H10	C3	H11	107.638

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.019
2	C	-0.209
3	C	-0.391
4	F	-0.219
5	H	0.103
6	H	0.103
7	H	0.126
8	H	0.126
9	H	0.139
10	H	0.120
11	H	0.120

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

	x	y	z	Total
	-1.821	0.877	0.000	2.021
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.896	2.251	0.000
y	2.251	-26.320	0.000
z	0.000	0.000	-25.015

Traceless
	x	y	z
x	-3.228	2.251	0.000
y	2.251	0.635	0.000
z	0.000	0.000	2.593

Polar
3z²-r²	5.186
x²-y²	-2.576
xy	2.251
xz	0.000
yz	0.000

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

	x	y	z
x	6.105	-0.373	0.000
y	-0.373	6.045	0.000
z	0.000	0.000	5.462

<r²> (average value of r²) Å²

<r²>	104.757
(<r²>)^1/2	10.235

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at PBEPBEultrafine/TZVP

	hartrees
Energy at 0K	-218.188758
Energy at 298.15K
HF Energy	-218.188758
Nuclear repulsion energy	129.387588

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3056	3021	19.72
2	A	3042	3007	38.91
3	A	3011	2976	45.43
4	A	2997	2963	17.12
5	A	2972	2939	22.92
6	A	2962	2928	20.83
7	A	2953	2919	32.60
8	A	1461	1444	8.49
9	A	1459	1443	4.47
10	A	1447	1431	6.75
11	A	1422	1406	4.16
12	A	1379	1364	9.89
13	A	1362	1346	6.18
14	A	1335	1320	0.22
15	A	1262	1248	1.17
16	A	1234	1220	0.60
17	A	1137	1124	1.01
18	A	1089	1077	4.17
19	A	1049	1037	39.25
20	A	944	933	66.63
21	A	895	884	4.95
22	A	856	846	5.11
23	A	746	738	0.78
24	A	466	461	3.90
25	A	311	307	1.00
26	A	213	211	1.51
27	A	142	141	2.39

Unscaled Zero Point Vibrational Energy (zpe) 20600.0 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 20365.2 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 PBEPBEultrafine/TZVP

A	B	C
0.48272	0.16613	0.14070

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

Geometric Data calculated at PBEPBEultrafine/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.793	0.518	0.300
C2	-0.600	0.648	-0.287
C3	-1.544	-0.485	0.118
F4	1.422	-0.655	-0.170
H5	1.433	1.368	0.012
H6	0.760	0.449	1.401
H7	-0.516	0.705	-1.385
H8	-1.003	1.621	0.046
H9	-2.538	-0.354	-0.334
H10	-1.150	-1.458	-0.206
H11	-1.675	-0.521	1.211

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5170	2.5495	1.4112	1.1023	1.1037	2.1418	2.1228	3.5006	2.8171	2.8289
C2	1.5170		1.5296	2.4081	2.1772	2.1766	1.1024	1.1042	2.1822	2.1786	2.1838
C3	2.5495	1.5296		2.9848	3.5081	2.7971	2.1752	2.1750	1.0993	1.0989	1.1012
F4	1.4112	2.4081	2.9848		2.0308	2.0305	2.6614	3.3325	3.9742	2.6949	3.3937
H5	1.1023	2.1772	3.5081	2.0308		1.7966	2.4880	2.4496	4.3418	3.8350	3.8301
H6	1.1037	2.1766	2.7971	2.0305	1.7966		3.0748	2.5134	3.8114	3.1408	2.6280
H7	2.1418	1.1024	2.1752	2.6614	2.4880	3.0748		1.7670	2.5123	2.5441	3.0962
H8	2.1228	1.1042	2.1750	3.3325	2.4496	2.5134	1.7670		2.5296	3.0926	2.5293
H9	3.5006	2.1822	1.0993	3.9742	4.3418	3.8114	2.5123	2.5296		1.7775	1.7773
H10	2.8171	2.1786	1.0989	2.6949	3.8350	3.1408	2.5441	3.0926	1.7775		1.7778
H11	2.8289	2.1838	1.1012	3.3937	3.8301	2.6280	3.0962	2.5293	1.7773	1.7778

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	113.617	C1	C2	H7	108.674
C1	C2	H8	107.115	C2	C1	F4	110.600
C2	C1	H5	111.467	C2	C1	H6	111.335
C2	C3	H9	111.158	C2	C3	H10	110.901
C2	C3	H11	111.174	C3	C2	H7	110.423
C3	C2	H8	110.295	F4	C1	H5	107.155
F4	C1	H6	107.043	H5	C1	H6	109.054
H7	C2	H8	106.414	H9	C3	H10	107.920
H9	C3	H11	107.729	H10	C3	H11	107.806

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.036
2	C	-0.211
3	C	-0.372
4	F	-0.225
5	H	0.121
6	H	0.104
7	H	0.126
8	H	0.111
9	H	0.131
10	H	0.139
11	H	0.112

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

	x	y	z	Total
	-1.079	1.495	0.460	1.900
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.494	1.791	0.700
y	1.791	-25.838	-0.013
z	0.700	-0.013	-25.205

Traceless
	x	y	z
x	-1.973	1.791	0.700
y	1.791	0.512	-0.013
z	0.700	-0.013	1.461

Polar
3z²-r²	2.922
x²-y²	-1.656
xy	1.791
xz	0.700
yz	-0.013

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

	x	y	z
x	6.242	0.255	0.057
y	0.255	5.802	-0.029
z	0.057	-0.029	5.585

<r²> (average value of r²) Å²

<r²>	93.256
(<r²>)^1/2	9.657

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

using model chemistry: PBEPBEultrafine/TZVP

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: PBEPBEultrafine/TZVP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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