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

Energy calculated at CCSD(T)=FULL/aug-cc-pVDZ

	hartrees
Energy at 0K	-217.874932
Energy at 298.15K	-217.882723
HF Energy	-217.140690
Nuclear repulsion energy	126.810198

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(T)=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'	3111	3022
2	A'	3043	2955
3	A'	3039	2951
4	A'	3021	2934
5	A'	1498	1455
6	A'	1491	1448
7	A'	1476	1433
8	A'	1414	1373
9	A'	1397	1357
10	A'	1314	1276
11	A'	1134	1101
12	A'	1060	1030
13	A'	1024	994
14	A'	894	868
15	A'	443	431
16	A'	264	257
17	A"	3110	3020
18	A"	3093	3004
19	A"	3077	2989
20	A"	1485	1442
21	A"	1302	1264
22	A"	1254	1218
23	A"	1178	1144
24	A"	882	857
25	A"	754	732
26	A"	226	220
27	A"	126	122

Unscaled Zero Point Vibrational Energy (zpe) 21054.9 cm^-1
Scaled (by 0.9712) Zero Point Vibrational Energy (zpe) 20448.5 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(T)=FULL/aug-cc-pVDZ

A	B	C
0.88911	0.12290	0.11512

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.122	-0.779	0.000
C2	0.000	0.739	0.000
C3	-1.479	1.168	0.000
F4	1.485	-1.160	0.000
H5	-0.338	-1.224	0.901
H6	-0.338	-1.224	-0.901
H7	0.517	1.138	-0.891
H8	0.517	1.138	0.891
H9	-1.568	2.268	0.000
H10	-2.005	0.787	-0.894
H11	-2.005	0.787	0.894

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5233	2.5209	1.4154	1.1050	1.1050	2.1513	2.1513	3.4842	2.7887	2.7887
C2	1.5233		1.5399	2.4107	2.1868	2.1868	1.1049	1.1049	2.1899	2.1962	2.1962
C3	2.5209	1.5399		3.7690	2.8001	2.8001	2.1860	2.1860	1.1031	1.1054	1.1054
F4	1.4154	2.4107	3.7690		2.0340	2.0340	2.6484	2.6484	4.5902	4.0954	4.0954
H5	1.1050	2.1868	2.8001	2.0340		1.8022	3.0864	2.5127	3.8109	3.1703	2.6131
H6	1.1050	2.1868	2.8001	2.0340	1.8022		2.5127	3.0864	3.8109	2.6131	3.1703
H7	2.1513	1.1049	2.1860	2.6484	3.0864	2.5127		1.7825	2.5332	2.5466	3.1101
H8	2.1513	1.1049	2.1860	2.6484	2.5127	3.0864	1.7825		2.5332	3.1101	2.5466
H9	3.4842	2.1899	1.1031	4.5902	3.8109	3.8109	2.5332	2.5332		1.7842	1.7842
H10	2.7887	2.1962	1.1054	4.0954	3.1703	2.6131	2.5466	3.1101	1.7842		1.7882
H11	2.7887	2.1962	1.1054	4.0954	2.6131	3.1703	3.1101	2.5466	1.7842	1.7882

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	110.762		C1	C2	H7	108.832
C1	C2	H8	108.832		C2	C1	F4	110.185
C2	C1	H5	111.621		C2	C1	H6	111.621
C2	C3	H9	110.816		C2	C3	H10	111.177
C2	C3	H11	111.177		C3	C2	H7	110.401
C3	C2	H8	110.401		F4	C1	H5	106.968
F4	C1	H6	106.968		H5	C1	H6	109.264
H7	C2	H8	107.531		H9	C3	H10	107.777
H9	C3	H11	107.777		H10	C3	H11	107.965

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCSD(T)=FULL/aug-cc-pVDZ

	hartrees
Energy at 0K	-217.875411
Energy at 298.15K
HF Energy	-217.140784
Nuclear repulsion energy	129.198123

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(T)=FULL/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at CCSD(T)=FULL/aug-cc-pVDZ

A	B	C
0.47269	0.16813	0.14155

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.795	0.525	0.303
C2	-0.602	0.662	-0.290
C3	-1.532	-0.492	0.120
F4	1.405	-0.663	-0.173
H5	1.453	1.362	0.012
H6	0.764	0.446	1.405
H7	-0.515	0.716	-1.391
H8	-1.012	1.631	0.053
H9	-2.536	-0.367	-0.321
H10	-1.124	-1.459	-0.217
H11	-1.645	-0.532	1.220

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5237	2.5460	1.4173	1.1037	1.1053	2.1503	2.1339	3.5042	2.8091	2.8127
C2	1.5237		1.5379	2.4072	2.1912	2.1877	1.1056	1.1076	2.1910	2.1857	2.1894
C3	2.5460	1.5379		2.9570	3.5152	2.7932	2.1858	2.1867	1.1037	1.1030	1.1057
F4	1.4173	2.4072	2.9570		2.0334	2.0329	2.6589	3.3402	3.9550	2.6524	3.3562
H5	1.1037	2.1912	3.5152	2.0334		1.8041	2.5015	2.4800	4.3598	3.8278	3.8265
H6	1.1053	2.1877	2.7932	2.0329	1.8041		3.0868	2.5273	3.8117	3.1350	2.6066
H7	2.1503	1.1056	2.1858	2.6589	2.5015	3.0868		1.7809	2.5300	2.5456	3.1064
H8	2.1339	1.1076	2.1867	3.3402	2.4800	2.5273	1.7809		2.5403	3.1044	2.5375
H9	3.5042	2.1910	1.1037	3.9550	4.3598	3.8117	2.5300	2.5403		1.7880	1.7871
H10	2.8091	2.1857	1.1030	2.6524	3.8278	3.1350	2.5456	3.1044	1.7880		1.7880
H11	2.8127	2.1894	1.1057	3.3562	3.8265	2.6066	3.1064	2.5375	1.7871	1.7880

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.527		C1	C2	H7	108.694
C1	C2	H8	107.327		C2	C1	F4	109.814
C2	C1	H5	112.028		C2	C1	H6	111.645
C2	C3	H9	111.011		C2	C3	H10	110.634
C2	C3	H11	110.765		C3	C2	H7	110.487
C3	C2	H8	110.442		F4	C1	H5	106.861
F4	C1	H6	106.735		H5	C1	H6	109.511
H7	C2	H8	107.166		H9	C3	H10	108.247
H9	C3	H11	107.976		H10	C3	H11	108.097

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability