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

Energy calculated at B2PLYP=FULL/6-311G*

	hartrees
Energy at 0K	-218.223723
Energy at 298.15K	-218.231585
HF Energy	-217.999869
Nuclear repulsion energy	127.967313

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 B2PLYP=FULL/6-311G*

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'	3138	3138	34.50
2	A'	3073	3073	63.70
3	A'	3066	3066	17.87
4	A'	3058	3058	16.01
5	A'	1555	1555	4.14
6	A'	1542	1542	5.41
7	A'	1527	1527	0.46
8	A'	1463	1463	18.29
9	A'	1447	1447	1.96
10	A'	1358	1358	0.60
11	A'	1158	1158	1.23
12	A'	1074	1074	66.17
13	A'	1048	1048	43.64
14	A'	914	914	9.37
15	A'	454	454	6.72
16	A'	271	271	3.77
17	A"	3136	3136	108.16
18	A"	3117	3117	0.67
19	A"	3099	3099	2.71
20	A"	1539	1539	9.25
21	A"	1345	1345	0.08
22	A"	1295	1295	0.39
23	A"	1216	1216	1.73
24	A"	912	912	1.98
25	A"	778	778	1.72
26	A"	236	236	0.00
27	A"	130	130	3.39

Unscaled Zero Point Vibrational Energy (zpe) 21473.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21473.5 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 B2PLYP=FULL/6-311G*

A	B	C
0.91207	0.12456	0.11675

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

Geometric Data calculated at B2PLYP=FULL/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.120	-0.785	0.000
C2	0.000	0.724	0.000
C3	-1.458	1.182	0.000
F4	1.464	-1.157	0.000
H5	-0.341	-1.222	0.890
H6	-0.341	-1.222	-0.890
H7	0.523	1.113	-0.878
H8	0.523	1.113	0.878
H9	-1.527	2.270	0.000
H10	-1.991	0.818	-0.882
H11	-1.991	0.818	0.882

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5135	2.5214	1.3948	1.0932	1.0932	2.1293	2.1293	3.4708	2.7937	2.7937
C2	1.5135		1.5284	2.3835	2.1664	2.1664	1.0932	1.0932	2.1734	2.1799	2.1799
C3	2.5214	1.5284		3.7429	2.7955	2.7955	2.1679	2.1679	1.0907	1.0927	1.0927
F4	1.3948	2.3835	3.7429		2.0140	2.0140	2.6092	2.6092	4.5490	4.0767	4.0767
H5	1.0932	2.1664	2.7955	2.0140		1.7793	3.0530	2.4893	3.7935	3.1658	2.6236
H6	1.0932	2.1664	2.7955	2.0140	1.7793		2.4893	3.0530	3.7935	2.6236	3.1658
H7	2.1293	1.0932	2.1679	2.6092	3.0530	2.4893		1.7558	2.5126	2.5311	3.0828
H8	2.1293	1.0932	2.1679	2.6092	2.4893	3.0530	1.7558		2.5126	3.0828	2.5311
H9	3.4708	2.1734	1.0907	4.5490	3.7935	3.7935	2.5126	2.5126		1.7609	1.7609
H10	2.7937	2.1799	1.0927	4.0767	3.1658	2.6236	2.5311	3.0828	1.7609		1.7642
H11	2.7937	2.1799	1.0927	4.0767	2.6236	3.1658	3.0828	2.5311	1.7609	1.7642

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	111.968		C1	C2	H7	108.463
C1	C2	H8	108.463		C2	C1	F4	110.009
C2	C1	H5	111.403		C2	C1	H6	111.403
C2	C3	H9	111.056		C2	C3	H10	111.456
C2	C3	H11	111.456		C3	C2	H7	110.468
C3	C2	H8	110.468		F4	C1	H5	107.467
F4	C1	H6	107.467		H5	C1	H6	108.932
H7	C2	H8	106.844		H9	C3	H10	107.509
H9	C3	H11	107.509		H10	C3	H11	107.655

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B2PLYP=FULL/6-311G*

	hartrees
Energy at 0K	-218.224463
Energy at 298.15K
HF Energy	-218.000437
Nuclear repulsion energy	130.413015

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 B2PLYP=FULL/6-311G*

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	3151	3151	29.29
2	A	3132	3132	71.85
3	A	3125	3125	37.62
4	A	3097	3097	21.64
5	A	3071	3071	35.92
6	A	3063	3063	28.20
7	A	3057	3057	22.64
8	A	1550	1550	1.88
9	A	1544	1544	10.00
10	A	1531	1531	8.03
11	A	1509	1509	3.25
12	A	1458	1458	11.69
13	A	1441	1441	7.05
14	A	1407	1407	0.32
15	A	1327	1327	1.20
16	A	1297	1297	1.14
17	A	1200	1200	1.65
18	A	1140	1140	7.99
19	A	1097	1097	42.87
20	A	990	990	52.64
21	A	937	937	4.59
22	A	887	887	4.42
23	A	781	781	0.73
24	A	487	487	4.31
25	A	321	321	1.25
26	A	226	226	1.87
27	A	145	145	2.57

Unscaled Zero Point Vibrational Energy (zpe) 21483.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21483.4 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 B2PLYP=FULL/6-311G*

A	B	C
0.48082	0.17141	0.14381

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

Geometric Data calculated at B2PLYP=FULL/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.799	0.518	0.294
C2	-0.594	0.661	-0.279
C3	-1.522	-0.485	0.118
F4	1.385	-0.663	-0.170
H5	1.447	1.343	-0.010
H6	0.779	0.460	1.386
H7	-0.516	0.722	-1.369
H8	-1.002	1.619	0.062
H9	-2.511	-0.366	-0.328
H10	-1.115	-1.441	-0.213
H11	-1.649	-0.533	1.203

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5136	2.5346	1.3978	1.0921	1.0933	2.1302	2.1238	3.4819	2.7851	2.8144
C2	1.5136		1.5272	2.3843	2.1690	2.1678	1.0938	1.0954	2.1749	2.1665	2.1757
C3	2.5346	1.5272		2.9269	3.4889	2.7922	2.1629	2.1685	1.0912	1.0900	1.0930
F4	1.3978	2.3843	2.9269		2.0130	2.0126	2.6404	3.3108	3.9105	2.6187	3.3325
H5	1.0921	2.1690	3.4889	2.0130		1.7812	2.4672	2.4656	4.3227	3.7884	3.8173
H6	1.0933	2.1678	2.7922	2.0126	1.7812		3.0552	2.5038	3.8005	3.1238	2.6296
H7	2.1302	1.0938	2.1629	2.6404	2.4672	3.0552		1.7566	2.4987	2.5241	3.0770
H8	2.1238	1.0954	2.1685	3.3108	2.4656	2.5038	1.7566		2.5239	3.0743	2.5204
H9	3.4819	2.1749	1.0912	3.9105	4.3227	3.8005	2.4987	2.5239		1.7653	1.7646
H10	2.7851	2.1665	1.0900	2.6187	3.7884	3.1238	2.5241	3.0743	1.7653		1.7642
H11	2.8144	2.1757	1.0930	3.3325	3.8173	2.6296	3.0770	2.5204	1.7646	1.7642

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.923		C1	C2	H7	108.487
C1	C2	H8	107.906		C2	C1	F4	109.891
C2	C1	H5	111.669		C2	C1	H6	111.499
C2	C3	H9	111.232		C2	C3	H10	110.626
C2	C3	H11	111.183		C3	C2	H7	110.119
C3	C2	H8	110.464		F4	C1	H5	107.258
F4	C1	H6	107.151		H5	C1	H6	109.182
H7	C2	H8	106.717		H9	C3	H10	108.054
H9	C3	H11	107.776		H10	C3	H11	107.827

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability