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 B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-218.340105
Energy at 298.15K	-218.347850
HF Energy	-218.340105
Nuclear repulsion energy	127.384219

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 B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3053	3006	32.01
2	A'	2986	2940	50.96
3	A'	2977	2931	21.88
4	A'	2964	2918	26.96
5	A'	1487	1464	5.32
6	A'	1475	1452	1.40
7	A'	1464	1441	0.40
8	A'	1392	1371	9.38
9	A'	1379	1358	2.57
10	A'	1305	1285	0.91
11	A'	1112	1095	0.84
12	A'	1013	998	34.18
13	A'	989	973	98.56
14	A'	883	869	7.82
15	A'	440	433	6.57
16	A'	266	262	3.21
17	A"	3046	2999	80.61
18	A"	3023	2977	5.75
19	A"	3000	2955	10.03
20	A"	1474	1451	6.27
21	A"	1292	1272	0.06
22	A"	1242	1223	0.25
23	A"	1162	1144	1.03
24	A"	880	867	1.12
25	A"	750	739	1.90
26	A"	224	220	0.00
27	A"	118	116	3.03

Unscaled Zero Point Vibrational Energy (zpe) 20697.3 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 20380.6 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 B97D3/aug-cc-pVTZ

A	B	C
0.90544	0.12337	0.11566

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.122	-0.777	0.000
C2	0.000	0.735	0.000
C3	-1.467	1.177	0.000
F4	1.474	-1.169	0.000
H5	-0.343	-1.216	0.893
H6	-0.343	-1.216	-0.893
H7	0.517	1.132	-0.882
H8	0.517	1.132	0.882
H9	-1.546	2.268	0.000
H10	-1.995	0.805	-0.885
H11	-1.995	0.805	0.885

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5177	2.5186	1.4074	1.0979	1.0979	2.1401	2.1401	3.4721	2.7870	2.7870
C2	1.5177		1.5321	2.4077	2.1734	2.1734	1.0962	1.0962	2.1770	2.1838	2.1838
C3	2.5186	1.5321		3.7616	2.7910	2.7910	2.1712	2.1712	1.0939	1.0958	1.0958
F4	1.4074	2.4077	3.7616		2.0243	2.0243	2.6434	2.6434	4.5749	4.0878	4.0878
H5	1.0979	2.1734	2.7910	2.0243		1.7858	3.0664	2.5007	3.7929	3.1586	2.6107
H6	1.0979	2.1734	2.7910	2.0243	1.7858		2.5007	3.0664	3.7929	2.6107	3.1586
H7	2.1401	1.0962	2.1712	2.6434	3.0664	2.5007		1.7633	2.5143	2.5331	3.0883
H8	2.1401	1.0962	2.1712	2.6434	2.5007	3.0664	1.7633		2.5143	3.0883	2.5331
H9	3.4721	2.1770	1.0939	4.5749	3.7929	3.7929	2.5143	2.5143		1.7682	1.7682
H10	2.7870	2.1838	1.0958	4.0878	3.1586	2.6107	2.5331	3.0883	1.7682		1.7701
H11	2.7870	2.1838	1.0958	4.0878	2.6107	3.1586	3.0883	2.5331	1.7682	1.7701

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	111.345	C1	C2	H7	108.849
C1	C2	H8	108.849	C2	C1	F4	110.738
C2	C1	H5	111.383	C2	C1	H6	111.383
C2	C3	H9	110.891	C2	C3	H10	111.323
C2	C3	H11	111.323	C3	C2	H7	110.299
C3	C2	H8	110.299	F4	C1	H5	107.155
F4	C1	H6	107.155	H5	C1	H6	108.840
H7	C2	H8	107.084	H9	C3	H10	107.701
H9	C3	H11	107.701	H10	C3	H11	107.731

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.097
2	C	-0.042
3	C	-0.507
4	F	-0.464
5	H	0.146
6	H	0.146
7	H	0.092
8	H	0.092
9	H	0.125
10	H	0.156
11	H	0.156

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

	x	y	z	Total
	-1.794	0.880	0.000	1.998
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.851	2.271	0.000
y	2.271	-26.214	0.000
z	0.000	0.000	-24.862

Traceless
	x	y	z
x	-3.313	2.271	0.000
y	2.271	0.643	0.000
z	0.000	0.000	2.670

Polar
3z²-r²	5.341
x²-y²	-2.637
xy	2.271
xz	0.000
yz	0.000

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

	x	y	z
x	6.744	-0.460	0.000
y	-0.460	6.560	0.000
z	0.000	0.000	5.773

<r²> (average value of r²) Å²

<r²>	104.459
(<r²>)^1/2	10.221

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-218.340263
Energy at 298.15K
HF Energy	-218.340263
Nuclear repulsion energy	129.478325

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 B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3062	3015	27.28
2	A	3046	2999	51.15
3	A	3023	2977	50.14
4	A	3006	2960	17.86
5	A	2981	2935	25.47
6	A	2973	2927	40.33
7	A	2967	2921	21.74
8	A	1478	1455	7.32
9	A	1478	1455	2.31
10	A	1466	1443	4.57
11	A	1444	1422	2.58
12	A	1391	1369	6.99
13	A	1374	1353	5.46
14	A	1351	1330	1.12
15	A	1276	1256	1.04
16	A	1244	1225	0.92
17	A	1147	1130	1.23
18	A	1095	1078	4.99
19	A	1041	1026	38.05
20	A	941	927	70.25
21	A	903	889	8.31
22	A	849	836	4.55
23	A	749	737	1.05
24	A	467	460	4.04
25	A	310	305	1.22
26	A	203	200	1.43
27	A	133	131	2.00

Unscaled Zero Point Vibrational Energy (zpe) 20698.3 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 20381.6 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 B97D3/aug-cc-pVTZ

A	B	C
0.48731	0.16497	0.14039

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.789	0.514	0.305
C2	-0.599	0.643	-0.292
C3	-1.551	-0.483	0.118
F4	1.431	-0.648	-0.172
H5	1.426	1.364	0.032
H6	0.750	0.428	1.399
H7	-0.510	0.691	-1.384
H8	-0.999	1.614	0.032
H9	-2.542	-0.340	-0.323
H10	-1.171	-1.455	-0.209
H11	-1.670	-0.518	1.208

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5171	2.5505	1.4109	1.0965	1.0978	2.1382	2.1169	3.4958	2.8258	2.8158
C2	1.5171		1.5302	2.4093	2.1744	2.1740	1.0968	1.0988	2.1771	2.1761	2.1778
C3	2.5505	1.5302		3.0004	3.5045	2.7865	2.1723	2.1701	1.0943	1.0936	1.0961
F4	1.4109	2.4093	3.0004		2.0225	2.0221	2.6516	3.3263	3.9875	2.7245	3.3964
H5	1.0965	2.1744	3.5045	2.0225		1.7891	2.4913	2.4381	4.3330	3.8406	3.8094
H6	1.0978	2.1740	2.7865	2.0221	1.7891		3.0661	2.5164	3.7939	3.1342	2.6058
H7	2.1382	1.0968	2.1723	2.6516	2.4913	3.0661		1.7598	2.5132	2.5343	3.0860
H8	2.1169	1.0988	2.1701	3.3263	2.4381	2.5164	1.7598		2.5150	3.0832	2.5253
H9	3.4958	2.1771	1.0943	3.9875	4.3330	3.7939	2.5132	2.5150		1.7705	1.7706
H10	2.8258	2.1761	1.0936	2.7245	3.8406	3.1342	2.5343	3.0832	1.7705		1.7700
H11	2.8158	2.1778	1.0961	3.3964	3.8094	2.6058	3.0860	2.5253	1.7706	1.7700

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	113.647	C1	C2	H7	108.712
C1	C2	H8	106.956	C2	C1	F4	110.691
C2	C1	H5	111.594	C2	C1	H6	111.478
C2	C3	H9	111.011	C2	C3	H10	110.973
C2	C3	H11	110.954	C3	C2	H7	110.482
C3	C2	H8	110.190	F4	C1	H5	106.861
F4	C1	H6	106.753	H5	C1	H6	109.242
H7	C2	H8	106.553	H9	C3	H10	108.035
H9	C3	H11	107.861	H10	C3	H11	107.869

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.122
2	C	-0.073
3	C	-0.512
4	F	-0.457
5	H	0.119
6	H	0.148
7	H	0.101
8	H	0.104
9	H	0.118
10	H	0.179
11	H	0.151

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

	x	y	z	Total
	-1.104	1.455	0.457	1.883
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.459	1.737	0.716
y	1.737	-25.761	-0.034
z	0.716	-0.034	-25.080

Traceless
	x	y	z
x	-2.039	1.737	0.716
y	1.737	0.508	-0.034
z	0.716	-0.034	1.531

Polar
3z²-r²	3.062
x²-y²	-1.698
xy	1.737
xz	0.716
yz	-0.034

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

	x	y	z
x	6.814	0.253	0.065
y	0.253	6.291	-0.032
z	0.065	-0.032	5.957

<r²> (average value of r²) Å²

<r²>	93.308
(<r²>)^1/2	9.660

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

using model chemistry: B97D3/aug-cc-pVTZ

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: B97D3/aug-cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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