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

Energy calculated at MP2=FULL/aug-cc-pVDZ

	hartrees
Energy at 0K	-217.808443
Energy at 298.15K	-217.816271
HF Energy	-217.141338
Nuclear repulsion energy	127.245220

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 MP2=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'	3169	3071	22.95
2	A'	3091	2996	52.22
3	A'	3085	2990	4.98
4	A'	3068	2973	18.36
5	A'	1510	1464	3.38
6	A'	1501	1455	4.36
7	A'	1486	1440	0.48
8	A'	1420	1376	12.86
9	A'	1400	1357	1.45
10	A'	1319	1279	0.48
11	A'	1146	1111	2.58
12	A'	1073	1040	24.08
13	A'	1034	1002	94.35
14	A'	904	876	8.16
15	A'	448	434	6.82
16	A'	266	258	3.82
17	A"	3167	3069	66.67
18	A"	3152	3055	0.20
19	A"	3136	3039	1.46
20	A"	1495	1449	6.43
21	A"	1313	1272	0.02
22	A"	1263	1224	0.41
23	A"	1184	1148	1.19
24	A"	890	863	1.04
25	A"	764	740	1.36
26	A"	231	224	0.01
27	A"	129	125	3.53

Unscaled Zero Point Vibrational Energy (zpe) 21321.4 cm^-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 20664.7 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 MP2=FULL/aug-cc-pVDZ

A	B	C
0.89610	0.12375	0.11593

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

Geometric Data calculated at MP2=FULL/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.120	-0.774	0.000
C2	0.000	0.737	0.000
C3	-1.473	1.164	0.000
F4	1.481	-1.158	0.000
H5	-0.339	-1.217	0.898
H6	-0.339	-1.217	-0.898
H7	0.516	1.134	-0.888
H8	0.516	1.134	0.888
H9	-1.565	2.259	0.000
H10	-1.997	0.783	-0.890
H11	-1.997	0.783	0.890

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5160	2.5081	1.4138	1.1012	1.1012	2.1417	2.1417	3.4694	2.7750	2.7750
C2	1.5160		1.5333	2.4046	2.1769	2.1769	1.1009	1.1009	2.1826	2.1873	2.1873
C3	2.5081	1.5333		3.7563	2.7852	2.7852	2.1780	2.1780	1.0992	1.1011	1.1011
F4	1.4138	2.4046	3.7563		2.0299	2.0299	2.6403	2.6403	4.5766	4.0811	4.0811
H5	1.1012	2.1769	2.7852	2.0299		1.7959	3.0735	2.5014	3.7932	3.1542	2.5982
H6	1.1012	2.1769	2.7852	2.0299	1.7959		2.5014	3.0735	3.7932	2.5982	3.1542
H7	2.1417	1.1009	2.1780	2.6403	3.0735	2.5014		1.7760	2.5262	2.5373	3.0986
H8	2.1417	1.1009	2.1780	2.6403	2.5014	3.0735	1.7760		2.5262	3.0986	2.5373
H9	3.4694	2.1826	1.0992	4.5766	3.7932	3.7932	2.5262	2.5262		1.7768	1.7768
H10	2.7750	2.1873	1.1011	4.0811	3.1542	2.5982	2.5373	3.0986	1.7768		1.7809
H11	2.7750	2.1873	1.1011	4.0811	2.5982	3.1542	3.0986	2.5373	1.7768	1.7809

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	110.675		C1	C2	H7	108.812
C1	C2	H8	108.812		C2	C1	F4	110.264
C2	C1	H5	111.576		C2	C1	H6	111.576
C2	C3	H9	110.939		C2	C3	H10	111.193
C2	C3	H11	111.193		C3	C2	H7	110.467
C3	C2	H8	110.467		F4	C1	H5	106.973
F4	C1	H6	106.973		H5	C1	H6	109.269
H7	C2	H8	107.527		H9	C3	H10	107.710
H9	C3	H11	107.710		H10	C3	H11	107.935

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/aug-cc-pVDZ

	hartrees
Energy at 0K	-217.808928
Energy at 298.15K
HF Energy	-217.141431
Nuclear repulsion energy	129.638468

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 MP2=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	3177	3079	17.84
2	A	3163	3066	47.88
3	A	3159	3061	21.55
4	A	3130	3033	12.02
5	A	3091	2995	34.99
6	A	3072	2977	15.21
7	A	3071	2977	23.82
8	A	1509	1462	2.18
9	A	1500	1454	7.28
10	A	1489	1443	5.50
11	A	1466	1420	2.81
12	A	1415	1371	9.92
13	A	1403	1360	3.54
14	A	1366	1324	0.35
15	A	1297	1257	1.23
16	A	1266	1227	1.07
17	A	1173	1137	1.68
18	A	1124	1090	3.35
19	A	1092	1059	45.59
20	A	970	940	55.64
21	A	916	888	2.92
22	A	891	863	7.01
23	A	764	741	0.80
24	A	475	461	4.38
25	A	317	308	1.18
26	A	223	216	1.85
27	A	143	139	2.42

Unscaled Zero Point Vibrational Energy (zpe) 21331.1 cm^-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 20674.1 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 MP2=FULL/aug-cc-pVDZ

A	B	C
0.47576	0.16934	0.14256

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

Geometric Data calculated at MP2=FULL/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.789	0.525	0.302
C2	-0.600	0.658	-0.290
C3	-1.525	-0.491	0.120
F4	1.402	-0.660	-0.172
H5	1.445	1.359	0.013
H6	0.757	0.446	1.401
H7	-0.512	0.711	-1.387
H8	-1.010	1.624	0.049
H9	-2.526	-0.369	-0.320
H10	-1.119	-1.455	-0.214
H11	-1.639	-0.529	1.215

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5164	2.5344	1.4162	1.0999	1.1014	2.1409	2.1240	3.4895	2.7980	2.7998
C2	1.5164		1.5309	2.3998	2.1831	2.1784	1.1015	1.1037	2.1825	2.1768	2.1802
C3	2.5344	1.5309		2.9470	3.5010	2.7797	2.1777	2.1778	1.0996	1.0989	1.1014
F4	1.4162	2.3998	2.9470		2.0285	2.0283	2.6496	3.3299	3.9416	2.6435	3.3450
H5	1.0999	2.1831	3.5010	2.0285		1.7980	2.4921	2.4699	4.3432	3.8138	3.8105
H6	1.1014	2.1784	2.7797	2.0283	1.7980		3.0744	2.5172	3.7947	3.1212	2.5932
H7	2.1409	1.1015	2.1777	2.6496	2.4921	3.0744		1.7739	2.5219	2.5366	3.0947
H8	2.1240	1.1037	2.1778	3.3299	2.4699	2.5172	1.7739		2.5306	3.0925	2.5274
H9	3.4895	2.1825	1.0996	3.9416	4.3432	3.7947	2.5219	2.5306		1.7809	1.7797
H10	2.7980	2.1768	1.0989	2.6435	3.8138	3.1212	2.5366	3.0925	1.7809		1.7811
H11	2.7998	2.1802	1.1014	3.3450	3.8105	2.5932	3.0947	2.5274	1.7797	1.7811

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.544		C1	C2	H7	108.693
C1	C2	H8	107.272		C2	C1	F4	109.792
C2	C1	H5	112.132		C2	C1	H6	111.664
C2	C3	H9	111.073		C2	C3	H10	110.664
C2	C3	H11	110.778		C3	C2	H7	110.574
C3	C2	H8	110.448		F4	C1	H5	106.777
F4	C1	H6	106.682		H5	C1	H6	109.534
H7	C2	H8	107.104		H9	C3	H10	108.202
H9	C3	H11	107.918		H10	C3	H11	108.089

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability