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

Energy calculated at MP2/3-21G

	hartrees
Energy at 0K	-216.320285
Energy at 298.15K	-216.328202
HF Energy	-215.928203
Nuclear repulsion energy	126.490643

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 MP2/3-21G

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'	3166	3022	22.45
2	A'	3111	2969	22.11
3	A'	3088	2948	30.73
4	A'	3084	2944	9.82
5	A'	1630	1556	0.76
6	A'	1607	1534	5.76
7	A'	1596	1523	2.13
8	A'	1505	1436	16.44
9	A'	1486	1418	4.65
10	A'	1397	1334	0.32
11	A'	1171	1118	0.73
12	A'	1082	1033	44.82
13	A'	1028	981	2.47
14	A'	914	872	11.76
15	A'	443	423	4.71
16	A'	261	249	4.67
17	A"	3169	3025	61.41
18	A"	3145	3002	0.00
19	A"	3128	2985	22.79
20	A"	1606	1533	8.58
21	A"	1390	1327	0.71
22	A"	1331	1271	0.01
23	A"	1243	1186	0.75
24	A"	956	913	2.29
25	A"	805	768	2.46
26	A"	247	236	0.00
27	A"	144	137	3.47

Unscaled Zero Point Vibrational Energy (zpe) 21866.2 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 20871.2 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 MP2/3-21G

A	B	C
0.88851	0.12186	0.11407

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

Geometric Data calculated at MP2/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.112	-0.792	0.000
C2	0.000	0.735	0.000
C3	-1.481	1.184	0.000
F4	1.496	-1.164	0.000
H5	-0.369	-1.209	0.890
H6	-0.369	-1.209	-0.890
H7	0.517	1.123	-0.884
H8	0.517	1.123	0.884
H9	-1.553	2.276	0.000
H10	-1.998	0.805	-0.889
H11	-1.998	0.805	0.889

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5314	2.5382	1.4328	1.0951	1.0951	2.1471	2.1471	3.4904	2.7921	2.7921
C2	1.5314		1.5472	2.4181	2.1705	2.1705	1.0949	1.0949	2.1873	2.1880	2.1880
C3	2.5382	1.5472		3.7916	2.7849	2.7849	2.1852	2.1852	1.0940	1.0958	1.0958
F4	1.4328	2.4181	3.7916		2.0675	2.0675	2.6404	2.6404	4.5968	4.1085	4.1085
H5	1.0951	2.1705	2.7849	2.0675		1.7809	3.0614	2.4944	3.7866	3.1429	2.5909
H6	1.0951	2.1705	2.7849	2.0675	1.7809		2.4944	3.0614	3.7866	2.5909	3.1429
H7	2.1471	1.0949	2.1852	2.6404	3.0614	2.4944		1.7687	2.5288	2.5346	3.0932
H8	2.1471	1.0949	2.1852	2.6404	2.4944	3.0614	1.7687		2.5288	3.0932	2.5346
H9	3.4904	2.1873	1.0940	4.5968	3.7866	3.7866	2.5288	2.5288		1.7746	1.7746
H10	2.7921	2.1880	1.0958	4.1085	3.1429	2.5909	2.5346	3.0932	1.7746		1.7773
H11	2.7921	2.1880	1.0958	4.1085	2.5909	3.1429	3.0932	2.5346	1.7746	1.7773

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	111.066		C1	C2	H7	108.541
C1	C2	H8	108.541		C2	C1	F4	109.282
C2	C1	H5	110.355		C2	C1	H6	110.355
C2	C3	H9	110.640		C2	C3	H10	110.597
C2	C3	H11	110.597		C3	C2	H7	110.426
C3	C2	H8	110.426		F4	C1	H5	109.008
F4	C1	H6	109.008		H5	C1	H6	108.804
H7	C2	H8	107.747		H9	C3	H10	108.270
H9	C3	H11	108.270		H10	C3	H11	108.383

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/3-21G

	hartrees
Energy at 0K	-216.321398
Energy at 298.15K
HF Energy	-215.928978
Nuclear repulsion energy	129.646604

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 MP2/3-21G

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	3192	3046	14.66
2	A	3166	3022	43.72
3	A	3149	3006	19.64
4	A	3138	2995	30.65
5	A	3103	2962	10.74
6	A	3093	2953	13.05
7	A	3092	2951	37.29
8	A	1625	1551	0.94
9	A	1617	1543	6.42
10	A	1599	1526	7.20
11	A	1581	1509	2.78
12	A	1498	1430	9.58
13	A	1477	1409	10.00
14	A	1446	1380	0.42
15	A	1366	1304	0.53
16	A	1318	1258	0.38
17	A	1228	1172	1.19
18	A	1163	1111	7.74
19	A	1087	1037	22.54
20	A	1015	968	21.15
21	A	970	926	7.16
22	A	876	837	3.62
23	A	806	770	1.29
24	A	490	467	2.49
25	A	318	304	2.13
26	A	252	240	3.60
27	A	160	153	3.05

Unscaled Zero Point Vibrational Energy (zpe) 21911.3 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 20914.3 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 MP2/3-21G

A	B	C
0.44702	0.17822	0.14498

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

Geometric Data calculated at MP2/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.806	0.556	0.283
C2	-0.614	0.700	-0.276
C3	-1.477	-0.520	0.124
F4	1.346	-0.697	-0.167
H5	1.456	1.365	-0.063
H6	0.786	0.553	1.378
H7	-0.556	0.766	-1.368
H8	-1.050	1.633	0.098
H9	-2.458	-0.490	-0.360
H10	-0.950	-1.427	-0.180
H11	-1.623	-0.547	1.210

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5330	2.5288	1.4370	1.0944	1.0948	2.1502	2.1535	3.4867	2.6882	2.8237
C2	1.5330		1.5473	2.4098	2.1854	2.1719	1.0954	1.0956	2.1958	2.1556	2.1870
C3	2.5288	1.5473		2.8436	3.4922	2.8005	2.1753	2.1954	1.0940	1.0924	1.0958
F4	1.4370	2.4098	2.8436		2.0677	2.0647	2.6833	3.3527	3.8141	2.4086	3.2756
H5	1.0944	2.1854	3.4922	2.0677		1.7846	2.4719	2.5260	4.3417	3.6874	3.8418
H6	1.0948	2.1719	2.8005	2.0647	1.7846		3.0633	2.4846	3.8244	3.0588	2.6530
H7	2.1502	1.0954	2.1753	2.6833	2.4719	3.0633		1.7737	2.4926	2.5255	3.0842
H8	2.1535	1.0956	2.1954	3.3527	2.5260	2.4846	1.7737		2.5882	3.0743	2.5140
H9	3.4867	2.1958	1.0940	3.8141	4.3417	3.8244	2.4926	2.5882		1.7848	1.7793
H10	2.6882	2.1556	1.0924	2.4086	3.6874	3.0588	2.5255	3.0743	1.7848		1.7769
H11	2.8237	2.1870	1.0958	3.2756	3.8418	2.6530	3.0842	2.5140	1.7793	1.7769

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	110.358		C1	C2	H7	108.637
C1	C2	H8	108.888		C2	C1	F4	108.423
C2	C1	H5	111.471		C2	C1	H6	110.371
C2	C3	H9	111.314		C2	C3	H10	108.256
C2	C3	H11	110.505		C3	C2	H7	109.608
C3	C2	H8	111.185		F4	C1	H5	108.783
F4	C1	H6	108.521		H5	C1	H6	109.208
H7	C2	H8	108.098		H9	C3	H10	109.438
H9	C3	H11	108.689		H10	C3	H11	108.593

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability