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 PBEPBE/TZVP

	hartrees
Energy at 0K	-218.188404
Energy at 298.15K	-218.196135
HF Energy	-218.188404
Nuclear repulsion energy	127.182894

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 PBEPBE/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3051	3017	24.28
2	A'	2979	2945	43.12
3	A'	2969	2936	14.51
4	A'	2952	2919	29.08
5	A'	1469	1453	7.67
6	A'	1457	1440	2.12
7	A'	1445	1429	0.45
8	A'	1379	1364	16.59
9	A'	1366	1351	0.19
10	A'	1291	1276	0.35
11	A'	1109	1097	0.81
12	A'	1023	1012	22.06
13	A'	997	986	98.05
14	A'	880	870	9.73
15	A'	439	434	6.39
16	A'	259	257	3.35
17	A"	3041	3007	62.66
18	A"	3018	2984	7.13
19	A"	2992	2959	13.55
20	A"	1454	1438	8.71
21	A"	1276	1262	0.29
22	A"	1227	1213	0.18
23	A"	1151	1138	0.77
24	A"	872	862	1.60
25	A"	750	742	2.25
26	A"	228	225	0.00
27	A"	121	119	3.10

Unscaled Zero Point Vibrational Energy (zpe) 20597.3 cm^-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 20366.7 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 PBEPBE/TZVP

A	B	C
0.90276	0.12310	0.11544

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

Geometric Data calculated at PBEPBE/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	1.184	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	1.129	-0.885
H8	0.522	1.129	0.885
H9	-1.536	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	1.1033	1.1033	2.1426	2.1426	3.4799	2.7979	2.7979
C2	1.5173		1.5314	2.4072	2.1761	2.1761	1.1015	1.1015	2.1810	2.1894	2.1894
C3	2.5227	1.5314		3.7645	2.7965	2.7965	2.1742	2.1742	1.0988	1.1009	1.1009
F4	1.4091	2.4072	3.7645		2.0323	2.0323	2.6421	2.6421	4.5796	4.0987	4.0987
H5	1.1033	2.1761	2.7965	2.0323		1.7937	3.0741	2.5047	3.8027	3.1706	2.6201
H6	1.1033	2.1761	2.7965	2.0323	1.7937		2.5047	3.0741	3.8027	2.6201	3.1706
H7	2.1426	1.1015	2.1742	2.6421	3.0741	2.5047		1.7707	2.5190	2.5403	3.0983
H8	2.1426	1.1015	2.1742	2.6421	2.5047	3.0741	1.7707		2.5190	3.0983	2.5403
H9	3.4799	2.1810	1.0988	4.5796	3.8027	3.8027	2.5190	2.5190		1.7740	1.7740
H10	2.7979	2.1894	1.1009	4.0987	3.1706	2.6201	2.5403	3.0983	1.7740		1.7772
H11	2.7979	2.1894	1.1009	4.0987	2.6201	3.1706	3.0983	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	111.680	C1	C2	H7	108.761
C1	C2	H8	108.761	C2	C1	F4	110.635
C2	C1	H5	111.294	C2	C1	H6	111.294
C2	C3	H9	110.974	C2	C3	H10	111.507
C2	C3	H11	111.507	C3	C2	H7	110.265
C3	C2	H8	110.265	F4	C1	H5	107.348
F4	C1	H6	107.348	H5	C1	H6	108.755
H7	C2	H8	106.974	H9	C3	H10	107.510
H9	C3	H11	107.510	H10	C3	H11	107.633

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/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	-3.229	2.251	0.000
y	2.251	0.636	0.000
z	0.000	0.000	2.593

Polar
3z²-r²	5.185
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	6.044	0.000
z	0.000	0.000	5.462

<r²> (average value of r²) Å²

<r²>	104.758
(<r²>)^1/2	10.235

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at PBEPBE/TZVP

	hartrees
Energy at 0K	-218.188745
Energy at 298.15K
HF Energy	-218.188745
Nuclear repulsion energy	129.381947

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 PBEPBE/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3057	3022	19.76
2	A	3042	3008	39.08
3	A	3012	2978	45.39
4	A	2998	2965	17.16
5	A	2973	2940	22.97
6	A	2963	2929	20.02
7	A	2954	2921	33.14
8	A	1460	1444	8.41
9	A	1459	1443	4.47
10	A	1447	1431	6.88
11	A	1422	1406	4.11
12	A	1379	1363	10.00
13	A	1361	1346	6.14
14	A	1336	1321	0.20
15	A	1263	1248	1.17
16	A	1234	1220	0.59
17	A	1137	1124	1.01
18	A	1089	1077	4.06
19	A	1049	1037	39.60
20	A	944	933	66.42
21	A	895	885	4.96
22	A	856	846	5.11
23	A	745	737	0.77
24	A	465	460	3.94
25	A	309	306	1.02
26	A	208	205	1.50
27	A	140	138	2.35

Unscaled Zero Point Vibrational Energy (zpe) 20597.0 cm^-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 20366.3 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 PBEPBE/TZVP

A	B	C
0.48293	0.16604	0.14067

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

Geometric Data calculated at PBEPBE/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	-0.288
C3	-1.545	-0.485	0.118
F4	1.422	-0.655	-0.170
H5	1.433	1.368	0.012
H6	0.759	0.448	1.401
H7	-0.516	0.704	-1.385
H8	-1.003	1.620	0.045
H9	-2.538	-0.354	-0.334
H10	-1.151	-1.458	-0.206
H11	-1.676	-0.521	1.211

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5169	2.5496	1.4113	1.1023	1.1037	2.1417	2.1224	3.5008	2.8176	2.8286
C2	1.5169		1.5295	2.4083	2.1770	2.1765	1.1023	1.1042	2.1823	2.1786	2.1837
C3	2.5496	1.5295		2.9859	3.5081	2.7968	2.1753	2.1749	1.0993	1.0989	1.1013
F4	1.4113	2.4083	2.9859		2.0308	2.0305	2.6611	3.3323	3.9754	2.6966	3.3945
H5	1.1023	2.1770	3.5081	2.0308		1.7966	2.4881	2.4486	4.3418	3.8356	3.8295
H6	1.1037	2.1765	2.7968	2.0305	1.7966		3.0747	2.5132	3.8110	3.1407	2.6272
H7	2.1417	1.1023	2.1753	2.6611	2.4881	3.0747		1.7671	2.5127	2.5441	3.0961
H8	2.1224	1.1042	2.1749	3.3323	2.4486	2.5132	1.7671		2.5296	3.0925	2.5292
H9	3.5008	2.1823	1.0993	3.9754	4.3418	3.8110	2.5127	2.5296		1.7775	1.7773
H10	2.8176	2.1786	1.0989	2.6966	3.8356	3.1407	2.5441	3.0925	1.7775		1.7777
H11	2.8286	2.1837	1.1013	3.3945	3.8295	2.6272	3.0961	2.5292	1.7773	1.7777

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	113.631	C1	C2	H7	108.673
C1	C2	H8	107.087	C2	C1	F4	110.612
C2	C1	H5	111.456	C2	C1	H6	111.330
C2	C3	H9	111.166	C2	C3	H10	110.902
C2	C3	H11	111.163	C3	C2	H7	110.433
C3	C2	H8	110.292	F4	C1	H5	107.151
F4	C1	H6	107.047	H5	C1	H6	109.056
H7	C2	H8	106.419	H9	C3	H10	107.920
H9	C3	H11	107.734	H10	C3	H11	107.803

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/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
	-1.080	1.494	0.460	1.900
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.497	1.791	0.700
y	1.791	-25.837	-0.013
z	0.700	-0.013	-25.205

Traceless
	x	y	z
x	-1.976	1.791	0.700
y	1.791	0.514	-0.013
z	0.700	-0.013	1.463

Polar
3z²-r²	2.926
x²-y²	-1.660
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	5.584

<r²> (average value of r²) Å²

<r²>	93.274
(<r²>)^1/2	9.658

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

using model chemistry: PBEPBE/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: PBEPBE/TZVP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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