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 CBS-Q

	hartrees
Energy at 0K	-218.017889
Energy at 298.15K	-218.011804
HF Energy	-217.107995
Nuclear repulsion energy	128.608102

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 CBS-Q

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3265	3265	45.67
2	A'	3219	3219	56.61
3	A'	3204	3204	20.57
4	A'	3185	3185	28.65
5	A'	1665	1665	1.28
6	A'	1647	1647	5.62
7	A'	1629	1629	0.19
8	A'	1583	1583	18.81
9	A'	1553	1553	3.43
10	A'	1456	1456	3.16
11	A'	1227	1227	6.06
12	A'	1169	1169	123.47
13	A'	1105	1105	9.48
14	A'	963	963	7.70
15	A'	479	479	7.32
16	A'	289	289	4.39
17	A"	3277	3277	123.50
18	A"	3250	3250	13.66
19	A"	3231	3231	1.32
20	A"	1636	1636	5.90
21	A"	1435	1435	0.02
22	A"	1387	1387	0.98
23	A"	1303	1303	2.80
24	A"	962	962	1.88
25	A"	815	815	0.76
26	A"	248	248	0.00
27	A"	142	142	4.08

Unscaled Zero Point Vibrational Energy (zpe) 22662.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 22662.1 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 CBS-Q

A	B	C
0.90354	0.12455	0.11668

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

Geometric Data calculated at CBS-Q

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.131	-0.790	0.000
C2	0.000	0.721	0.000
C3	-1.461	1.173	0.000
F4	1.457	-1.141	0.000
H5	-0.326	-1.229	0.883
H6	-0.326	-1.229	-0.883
H7	0.517	1.113	-0.874
H8	0.517	1.113	0.874
H9	-1.530	2.258	0.000
H10	-1.991	0.810	-0.880
H11	-1.991	0.810	0.880

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5166	2.5282	1.3707	1.0866	1.0866	2.1291	2.1291	3.4715	2.7994	2.7994
C2	1.5166		1.5299	2.3635	2.1652	2.1652	1.0884	1.0884	2.1688	2.1782	2.1782
C3	2.5282	1.5299		3.7240	2.8003	2.8003	2.1636	2.1636	1.0870	1.0890	1.0890
F4	1.3707	2.3635	3.7240		1.9907	1.9907	2.5930	2.5930	4.5243	4.0572	4.0572
H5	1.0866	2.1652	2.8003	1.9907		1.7650	3.0464	2.4889	3.7936	3.1679	2.6326
H6	1.0866	2.1652	2.8003	1.9907	1.7650		2.4889	3.0464	3.7936	2.6326	3.1679
H7	2.1291	1.0884	2.1636	2.5930	3.0464	2.4889		1.7483	2.5029	2.5257	3.0749
H8	2.1291	1.0884	2.1636	2.5930	2.4889	3.0464	1.7483		2.5029	3.0749	2.5257
H9	3.4715	2.1688	1.0870	4.5243	3.7936	3.7936	2.5029	2.5029		1.7561	1.7561
H10	2.7994	2.1782	1.0890	4.0572	3.1679	2.6326	2.5257	3.0749	1.7561		1.7592
H11	2.7994	2.1782	1.0890	4.0572	2.6326	3.1679	3.0749	2.5257	1.7561	1.7592

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	112.171	C1	C2	H7	108.511
C1	C2	H8	108.511	C2	C1	F4	109.781
C2	C1	H5	111.490	C2	C1	H6	111.490
C2	C3	H9	110.803	C2	C3	H10	111.438
C2	C3	H11	111.438	C3	C2	H7	110.310
C3	C2	H8	110.310	F4	C1	H5	107.653
F4	C1	H6	107.653	H5	C1	H6	108.622
H7	C2	H8	106.858	H9	C3	H10	107.615
H9	C3	H11	107.615	H10	C3	H11	107.748

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at CBS-Q

	hartrees
Energy at 0K	-218.017893
Energy at 298.15K	-218.011893
HF Energy	-217.108456
Nuclear repulsion energy	131.033892

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 CBS-Q

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3280	3280	46.65	42.99	0.74	0.85
2	A	3275	3275	79.55	61.64	0.65	0.78
3	A	3256	3256	56.12	48.47	0.69	0.82
4	A	3232	3232	36.27	92.13	0.34	0.51
5	A	3220	3220	22.70	162.63	0.26	0.42
6	A	3193	3193	17.02	136.65	0.09	0.16
7	A	3188	3188	40.72	28.08	0.44	0.61
8	A	1663	1663	0.22	5.11	0.74	0.85
9	A	1644	1644	6.86	7.19	0.75	0.86
10	A	1632	1632	5.67	19.68	0.75	0.86
11	A	1616	1616	1.05	18.37	0.74	0.85
12	A	1571	1571	19.98	2.13	0.53	0.69
13	A	1555	1555	3.12	2.28	0.75	0.86
14	A	1506	1506	1.24	1.04	0.74	0.85
15	A	1417	1417	1.24	15.59	0.72	0.83
16	A	1391	1391	1.83	6.69	0.75	0.86
17	A	1285	1285	2.61	1.05	0.20	0.33
18	A	1224	1224	31.11	2.13	0.69	0.82
19	A	1173	1173	56.80	6.37	0.70	0.83
20	A	1061	1061	39.05	5.56	0.74	0.85
21	A	994	994	4.05	0.72	0.75	0.86
22	A	927	927	3.93	12.40	0.18	0.30
23	A	830	830	0.81	0.98	0.38	0.55
24	A	514	514	5.18	0.43	0.69	0.82
25	A	336	336	1.37	0.19	0.12	0.22
26	A	242	242	2.06	0.07	0.45	0.62
27	A	151	151	3.12	0.04	0.67	0.80

Unscaled Zero Point Vibrational Energy (zpe) 22688.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 22688.0 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 CBS-Q

A	B	C
0.47603	0.17300	0.14470

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

Geometric Data calculated at CBS-Q

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.809	0.502	0.295
C2	-0.587	0.663	-0.276
C3	-1.526	-0.478	0.117
F4	1.374	-0.658	-0.173
H5	1.457	1.322	0.001
H6	0.791	0.440	1.379
H7	-0.512	0.727	-1.361
H8	-0.984	1.617	0.070
H9	-2.512	-0.339	-0.321
H10	-1.137	-1.433	-0.224
H11	-1.648	-0.532	1.198

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5167	2.5387	1.3724	1.0859	1.0866	2.1298	2.1239	3.4805	2.7921	2.8143
C2	1.5167		1.5295	2.3670	2.1652	2.1654	1.0888	1.0901	2.1706	2.1672	2.1744
C3	2.5387	1.5295		2.9209	3.4862	2.7938	2.1597	2.1645	1.0876	1.0862	1.0891
F4	1.3724	2.3670	2.9209		1.9896	1.9891	2.6244	3.2863	3.9023	2.6283	3.3210
H5	1.0859	2.1652	3.4862	1.9896		1.7669	2.4668	2.4600	4.3143	3.7902	3.8092
H6	1.0866	2.1654	2.7938	1.9891	1.7669		3.0476	2.5002	3.7956	3.1294	2.6314
H7	2.1298	1.0888	2.1597	2.6244	2.4668	3.0476		1.7501	2.4930	2.5190	3.0695
H8	2.1239	1.0901	2.1645	3.2863	2.4600	2.5002	1.7501		2.5123	3.0677	2.5163
H9	3.4805	2.1706	1.0876	3.9023	4.3143	3.7956	2.4930	2.5123		1.7600	1.7587
H10	2.7921	2.1672	1.0862	2.6283	3.7902	3.1294	2.5190	3.0677	1.7600		1.7591
H11	2.8143	2.1744	1.0891	3.3210	3.8092	2.6314	3.0695	2.5163	1.7587	1.7591

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	112.900	C1	C2	H7	108.537
C1	C2	H8	108.004	C2	C1	F4	109.926
C2	C1	H5	111.519	C2	C1	H6	111.494
C2	C3	H9	110.946	C2	C3	H10	110.759
C2	C3	H11	111.156	C3	C2	H7	110.005
C3	C2	H8	110.311	F4	C1	H5	107.489
F4	C1	H6	107.410	H5	C1	H6	108.835
H7	C2	H8	106.877	H9	C3	H10	108.122
H9	C3	H11	107.793	H10	C3	H11	107.932

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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