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

Energy calculated at CCSD=FULL/aug-cc-pVDZ

	hartrees
Energy at 0K	-217.854083
Energy at 298.15K	-217.861911
HF Energy	-217.141239
Nuclear repulsion energy	127.086735

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 CCSD=FULL/aug-cc-pVDZ

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'	3128	3128	30.34
2	A'	3065	3065	57.70
3	A'	3060	3060	2.07
4	A'	3041	3041	20.55
5	A'	1513	1513	3.02
6	A'	1504	1504	3.25
7	A'	1489	1489	0.71
8	A'	1433	1433	12.43
9	A'	1413	1413	1.66
10	A'	1330	1330	1.03
11	A'	1146	1146	2.05
12	A'	1077	1077	55.54
13	A'	1043	1043	63.12
14	A'	904	904	7.03
15	A'	449	449	6.52
16	A'	268	268	3.91
17	A"	3129	3129	79.13
18	A"	3112	3112	3.42
19	A"	3096	3096	1.36
20	A"	1496	1496	5.45
21	A"	1315	1315	0.00
22	A"	1268	1268	0.50
23	A"	1191	1191	1.47
24	A"	891	891	1.01
25	A"	761	761	0.92
26	A"	228	228	0.01
27	A"	127	127	3.58

Unscaled Zero Point Vibrational Energy (zpe) 21238.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21238.0 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 CCSD=FULL/aug-cc-pVDZ

A	B	C
0.89348	0.12337	0.11558

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

Geometric Data calculated at CCSD=FULL/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.122	-0.781	0.000
C2	0.000	0.736	0.000
C3	-1.475	1.170	0.000
F4	1.480	-1.158	0.000
H5	-0.337	-1.225	0.899
H6	-0.337	-1.225	-0.899
H7	0.518	1.133	-0.889
H8	0.518	1.133	0.889
H9	-1.560	2.268	0.000
H10	-2.002	0.792	-0.892
H11	-2.002	0.792	0.892

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5214	2.5210	1.4087	1.1032	1.1032	2.1472	2.1472	3.4823	2.7899	2.7899
C2	1.5214		1.5373	2.4032	2.1833	2.1833	1.1032	1.1032	2.1869	2.1930	2.1930
C3	2.5210	1.5373		3.7612	2.7995	2.7995	2.1823	2.1823	1.1016	1.1037	1.1037
F4	1.4087	2.4032	3.7612		2.0283	2.0283	2.6392	2.6392	4.5803	4.0892	4.0892
H5	1.1032	2.1833	2.7995	2.0283		1.7980	3.0808	2.5087	3.8087	3.1699	2.6152
H6	1.1032	2.1833	2.7995	2.0283	1.7980		2.5087	3.0808	3.8087	2.6152	3.1699
H7	2.1472	1.1032	2.1823	2.6392	3.0808	2.5087		1.7785	2.5293	2.5434	3.1054
H8	2.1472	1.1032	2.1823	2.6392	2.5087	3.0808	1.7785		2.5293	3.1054	2.5434
H9	3.4823	2.1869	1.1016	4.5803	3.8087	3.8087	2.5293	2.5293		1.7811	1.7811
H10	2.7899	2.1930	1.1037	4.0892	3.1699	2.6152	2.5434	3.1054	1.7811		1.7849
H11	2.7899	2.1930	1.1037	4.0892	2.6152	3.1699	3.1054	2.5434	1.7811	1.7849

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	111.018		C1	C2	H7	108.750
C1	C2	H8	108.750		C2	C1	F4	110.148
C2	C1	H5	111.590		C2	C1	H6	111.590
C2	C3	H9	110.863		C2	C3	H10	111.217
C2	C3	H11	111.217		C3	C2	H7	110.399
C3	C2	H8	110.399		F4	C1	H5	107.076
F4	C1	H6	107.076		H5	C1	H6	109.159
H7	C2	H8	107.429		H9	C3	H10	107.733
H9	C3	H11	107.733		H10	C3	H11	107.920

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCSD=FULL/aug-cc-pVDZ

	hartrees
Energy at 0K	-217.854517
Energy at 298.15K
HF Energy	-217.141330
Nuclear repulsion energy	129.440031

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 CCSD=FULL/aug-cc-pVDZ

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	3137	3137	25.18
2	A	3128	3128	50.81
3	A	3119	3119	34.77
4	A	3093	3093	15.86
5	A	3067	3067	31.15
6	A	3046	3046	10.24
7	A	3044	3044	33.23
8	A	1511	1511	1.39
9	A	1501	1501	6.83
10	A	1490	1490	4.96
11	A	1473	1473	1.84
12	A	1425	1425	10.59
13	A	1416	1416	2.94
14	A	1377	1377	0.84
15	A	1301	1301	1.20
16	A	1271	1271	1.25
17	A	1179	1179	1.69
18	A	1126	1126	5.56
19	A	1101	1101	50.00
20	A	978	978	49.96
21	A	917	917	2.75
22	A	887	887	5.25
23	A	767	767	0.83
24	A	477	477	4.60
25	A	315	315	1.19
26	A	220	220	1.76
27	A	141	141	2.48

Unscaled Zero Point Vibrational Energy (zpe) 21252.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21252.4 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 CCSD=FULL/aug-cc-pVDZ

A	B	C
0.47623	0.16825	0.14187

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

Geometric Data calculated at CCSD=FULL/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.796	0.521	0.303
C2	-0.599	0.659	-0.290
C3	-1.533	-0.488	0.120
F4	1.404	-0.660	-0.173
H5	1.452	1.357	0.013
H6	0.766	0.443	1.403
H7	-0.512	0.712	-1.389
H8	-1.007	1.628	0.052
H9	-2.535	-0.357	-0.321
H10	-1.133	-1.457	-0.217
H11	-1.648	-0.528	1.217

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5216	2.5450	1.4110	1.1019	1.1034	2.1468	2.1305	3.5006	2.8112	2.8126
C2	1.5216		1.5354	2.4011	2.1871	2.1846	1.1037	1.1057	2.1868	2.1836	2.1866
C3	2.5450	1.5354		2.9570	3.5112	2.7925	2.1817	2.1819	1.1020	1.1013	1.1039
F4	1.4110	2.4011	2.9570		2.0270	2.0268	2.6523	3.3317	3.9533	2.6595	3.3565
H5	1.1019	2.1871	3.5112	2.0270		1.7999	2.4975	2.4736	4.3525	3.8282	3.8230
H6	1.1034	2.1846	2.7925	2.0268	1.7999		3.0819	2.5241	3.8085	3.1367	2.6084
H7	2.1468	1.1037	2.1817	2.6523	2.4975	3.0819		1.7772	2.5247	2.5423	3.1015
H8	2.1305	1.1057	2.1819	3.3317	2.4736	2.5241	1.7772		2.5330	3.0995	2.5335
H9	3.5006	2.1868	1.1020	3.9533	4.3525	3.8085	2.5247	2.5330		1.7849	1.7837
H10	2.8112	2.1836	1.1013	2.6595	3.8282	3.1367	2.5423	3.0995	1.7849		1.7850
H11	2.8126	2.1866	1.1039	3.3565	3.8230	2.6084	3.1015	2.5335	1.7837	1.7850

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.722		C1	C2	H7	108.676
C1	C2	H8	107.315		C2	C1	F4	109.869
C2	C1	H5	111.963		C2	C1	H6	111.673
C2	C3	H9	110.954		C2	C3	H10	110.747
C2	C3	H11	110.824		C3	C2	H7	110.453
C3	C2	H8	110.357		F4	C1	H5	106.894
F4	C1	H6	106.793		H5	C1	H6	109.407
H7	C2	H8	107.110		H9	C3	H10	108.205
H9	C3	H11	107.912		H10	C3	H11	108.083

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability