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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-217.856001
Energy at 298.15K	-217.863902
HF Energy	-217.162721
Nuclear repulsion energy	128.186624

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/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'	3178	3010	24.08
2	A'	3102	2938	43.33
3	A'	3093	2929	23.52
4	A'	3082	2919	15.73
5	A'	1566	1484	3.52
6	A'	1549	1467	8.09
7	A'	1534	1453	0.78
8	A'	1475	1397	18.82
9	A'	1455	1378	4.88
10	A'	1362	1290	0.16
11	A'	1169	1107	1.22
12	A'	1103	1045	73.10
13	A'	1073	1017	28.70
14	A'	924	875	10.08
15	A'	461	437	6.83
16	A'	273	259	3.68
17	A"	3175	3007	78.79
18	A"	3158	2991	2.73
19	A"	3141	2975	4.90
20	A"	1546	1464	10.41
21	A"	1354	1283	0.07
22	A"	1306	1237	0.53
23	A"	1227	1162	1.68
24	A"	918	869	2.18
25	A"	780	739	1.99
26	A"	239	226	0.00
27	A"	136	129	3.36

Unscaled Zero Point Vibrational Energy (zpe) 21689.7 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 20542.3 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=FULL/6-311G*

A	B	C
0.91156	0.12525	0.11738

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.123	-0.780	0.000
C2	0.000	0.726	0.000
C3	-1.460	1.169	0.000
F4	1.464	-1.150	0.000
H5	-0.340	-1.214	0.891
H6	-0.340	-1.214	-0.891
H7	0.520	1.116	-0.880
H8	0.520	1.116	0.880
H9	-1.541	2.257	0.000
H10	-1.987	0.798	-0.883
H11	-1.987	0.798	0.883

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5114	2.5114	1.3908	1.0940	1.0940	2.1274	2.1274	3.4634	2.7790	2.7790
C2	1.5114		1.5260	2.3800	2.1625	2.1625	1.0937	1.0937	2.1721	2.1754	2.1754
C3	2.5114	1.5260		3.7323	2.7805	2.7805	2.1676	2.1676	1.0913	1.0931	1.0931
F4	1.3908	2.3800	3.7323		2.0127	2.0127	2.6078	2.6078	4.5431	4.0599	4.0599
H5	1.0940	2.1625	2.7805	2.0127		1.7817	3.0505	2.4840	3.7803	3.1482	2.6007
H6	1.0940	2.1625	2.7805	2.0127	1.7817		2.4840	3.0505	3.7803	2.6007	3.1482
H7	2.1274	1.0937	2.1676	2.6078	3.0505	2.4840		1.7596	2.5146	2.5266	3.0810
H8	2.1274	1.0937	2.1676	2.6078	2.4840	3.0505	1.7596		2.5146	3.0810	2.5266
H9	3.4634	2.1721	1.0913	4.5431	3.7803	3.7803	2.5146	2.5146		1.7631	1.7631
H10	2.7790	2.1754	1.0931	4.0599	3.1482	2.6007	2.5266	3.0810	1.7631		1.7667
H11	2.7790	2.1754	1.0931	4.0599	2.6007	3.1482	3.0810	2.5266	1.7631	1.7667

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	111.543		C1	C2	H7	108.434
C1	C2	H8	108.434		C2	C1	F4	110.114
C2	C1	H5	111.182		C2	C1	H6	111.182
C2	C3	H9	111.087		C2	C3	H10	111.245
C2	C3	H11	111.245		C3	C2	H7	110.586
C3	C2	H8	110.586		F4	C1	H5	107.596
F4	C1	H6	107.596		H5	C1	H6	109.036
H7	C2	H8	107.116		H9	C3	H10	107.633
H9	C3	H11	107.633		H10	C3	H11	107.824

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-217.856772
Energy at 298.15K
HF Energy	-217.163113
Nuclear repulsion energy	130.680296

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/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	3191	3022	19.85
2	A	3172	3004	45.65
3	A	3161	2994	38.41
4	A	3139	2973	13.07
5	A	3097	2933	39.60
6	A	3087	2924	18.99
7	A	3087	2923	21.32
8	A	1564	1481	2.11
9	A	1550	1468	11.32
10	A	1538	1457	9.83
11	A	1518	1438	3.76
12	A	1468	1390	12.52
13	A	1451	1374	7.59
14	A	1411	1337	0.60
15	A	1334	1264	1.52
16	A	1309	1239	1.26
17	A	1210	1146	1.67
18	A	1153	1092	9.92
19	A	1125	1065	44.83
20	A	1006	953	44.63
21	A	943	893	3.47
22	A	904	857	4.51
23	A	786	744	0.63
24	A	493	467	4.14
25	A	327	309	1.27
26	A	235	222	2.00
27	A	149	141	2.51

Unscaled Zero Point Vibrational Energy (zpe) 21702.9 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 20554.8 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/6-311G*

A	B	C
0.48130	0.17269	0.14481

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.797	0.516	0.295
C2	-0.593	0.662	-0.280
C3	-1.515	-0.486	0.118
F4	1.379	-0.661	-0.171
H5	1.446	1.342	-0.005
H6	0.771	0.456	1.387
H7	-0.512	0.721	-1.370
H8	-1.002	1.619	0.063
H9	-2.507	-0.366	-0.320
H10	-1.107	-1.439	-0.220
H11	-1.631	-0.535	1.204

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5116	2.5256	1.3932	1.0930	1.0941	2.1279	2.1231	3.4750	2.7764	2.7979
C2	1.5116		1.5249	2.3777	2.1676	2.1640	1.0943	1.0959	2.1731	2.1633	2.1712
C3	2.5256	1.5249		2.9134	3.4822	2.7788	2.1622	2.1674	1.0918	1.0905	1.0934
F4	1.3932	2.3777	2.9134		2.0114	2.0111	2.6319	3.3052	3.9005	2.6046	3.3118
H5	1.0930	2.1676	3.4822	2.0114		1.7833	2.4668	2.4649	4.3186	3.7810	3.8026
H6	1.0941	2.1640	2.7788	2.0111	1.7833		3.0525	2.4998	3.7867	3.1141	2.6052
H7	2.1279	1.0943	2.1622	2.6319	2.4668	3.0525		1.7604	2.5026	2.5176	3.0750
H8	2.1231	1.0959	2.1674	3.3052	2.4649	2.4998	1.7604		2.5209	3.0728	2.5180
H9	3.4750	2.1731	1.0918	3.9005	4.3186	3.7867	2.5026	2.5209		1.7672	1.7665
H10	2.7764	2.1633	1.0905	2.6046	3.7810	3.1141	2.5176	3.0728	1.7672		1.7666
H11	2.7979	2.1712	1.0934	3.3118	3.8026	2.6052	3.0750	2.5180	1.7665	1.7666

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.557		C1	C2	H7	108.424
C1	C2	H8	107.964		C2	C1	F4	109.811
C2	C1	H5	111.647		C2	C1	H6	111.287
C2	C3	H9	111.219		C2	C3	H10	110.512
C2	C3	H11	110.968		C3	C2	H7	110.200
C3	C2	H8	110.515		F4	C1	H5	107.386
F4	C1	H6	107.299		H5	C1	H6	109.239
H7	C2	H8	106.988		H9	C3	H10	108.155
H9	C3	H11	107.879		H10	C3	H11	107.983

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability