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

Energy calculated at MP2=FULL/cc-pVDZ

	hartrees
Energy at 0K	-217.756178
Energy at 298.15K	-217.764062
HF Energy	-217.126648
Nuclear repulsion energy	127.739796

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/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'	3195	3037	20.16
2	A'	3106	2952	25.68
3	A'	3090	2936	36.13
4	A'	3085	2932	21.84
5	A'	1526	1450	1.64
6	A'	1510	1435	6.29
7	A'	1495	1421	0.19
8	A'	1449	1377	17.48
9	A'	1416	1346	2.37
10	A'	1334	1268	1.66
11	A'	1155	1097	1.85
12	A'	1109	1054	78.69
13	A'	1076	1022	19.91
14	A'	914	869	8.22
15	A'	456	433	6.06
16	A'	266	252	3.13
17	A"	3186	3028	55.52
18	A"	3166	3009	11.84
19	A"	3142	2987	17.32
20	A"	1502	1428	7.09
21	A"	1325	1259	0.01
22	A"	1279	1216	0.68
23	A"	1202	1142	1.71
24	A"	897	853	1.88
25	A"	775	736	1.49
26	A"	245	232	0.00
27	A"	137	130	2.90

Unscaled Zero Point Vibrational Energy (zpe) 21517.5 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 20450.3 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/cc-pVDZ

A	B	C
0.90197	0.12468	0.11682

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

Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.128	-0.781	0.000
C2	0.000	0.730	0.000
C3	-1.464	1.168	0.000
F4	1.468	-1.152	0.000
H5	-0.351	-1.215	0.895
H6	-0.351	-1.215	-0.895
H7	0.522	1.127	-0.887
H8	0.522	1.127	0.887
H9	-1.551	2.265	0.000
H10	-1.993	0.791	-0.891
H11	-1.993	0.791	0.891

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5164	2.5169	1.3904	1.1040	1.1040	2.1402	2.1402	3.4779	2.7864	2.7864
C2	1.5164		1.5285	2.3870	2.1697	2.1697	1.1028	1.1028	2.1818	2.1842	2.1842
C3	2.5169	1.5285		3.7394	2.7787	2.7787	2.1761	2.1761	1.1002	1.1025	1.1025
F4	1.3904	2.3870	3.7394		2.0279	2.0279	2.6217	2.6217	4.5595	4.0681	4.0681
H5	1.1040	2.1697	2.7787	2.0279		1.7903	3.0692	2.4992	3.7883	3.1480	2.5925
H6	1.1040	2.1697	2.7787	2.0279	1.7903		2.4992	3.0692	3.7883	2.5925	3.1480
H7	2.1402	1.1028	2.1761	2.6217	3.0692	2.4992		1.7730	2.5257	2.5383	3.0985
H8	2.1402	1.1028	2.1761	2.6217	2.4992	3.0692	1.7730		2.5257	3.0985	2.5383
H9	3.4779	2.1818	1.1002	4.5595	3.7883	3.7883	2.5257	2.5257		1.7785	1.7785
H10	2.7864	2.1842	1.1025	4.0681	3.1480	2.5925	2.5383	3.0985	1.7785		1.7812
H11	2.7864	2.1842	1.1025	4.0681	2.5925	3.1480	3.0985	2.5383	1.7785	1.7812

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	111.501		C1	C2	H7	108.564
C1	C2	H8	108.564		C2	C1	F4	110.335
C2	C1	H5	110.800		C2	C1	H6	110.800
C2	C3	H9	111.146		C2	C3	H10	111.197
C2	C3	H11	111.197		C3	C2	H7	110.536
C3	C2	H8	110.536		F4	C1	H5	108.232
F4	C1	H6	108.232		H5	C1	H6	108.352
H7	C2	H8	107.001		H9	C3	H10	107.686
H9	C3	H11	107.686		H10	C3	H11	107.759

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/cc-pVDZ

	hartrees
Energy at 0K	-217.757015
Energy at 298.15K
HF Energy	-217.127152
Nuclear repulsion energy	130.286931

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/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	3207	3048	15.58
2	A	3189	3031	32.96
3	A	3161	3004	44.01
4	A	3149	2993	18.79
5	A	3097	2943	16.73
6	A	3093	2940	30.74
7	A	3088	2935	33.15
8	A	1520	1445	0.61
9	A	1511	1436	8.09
10	A	1496	1422	6.62
11	A	1475	1401	2.47
12	A	1441	1369	15.94
13	A	1418	1348	3.11
14	A	1379	1311	0.71
15	A	1310	1245	1.08
16	A	1284	1221	1.32
17	A	1188	1129	1.83
18	A	1138	1082	12.86
19	A	1126	1070	42.94
20	A	998	949	37.60
21	A	927	881	2.18
22	A	904	860	5.13
23	A	777	738	0.47
24	A	484	460	3.61
25	A	323	307	1.02
26	A	236	224	2.10
27	A	151	143	2.27

Unscaled Zero Point Vibrational Energy (zpe) 21534.9 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 20466.7 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/cc-pVDZ

A	B	C
0.47605	0.17269	0.14454

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

Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.799	0.516	0.294
C2	-0.596	0.667	-0.281
C3	-1.513	-0.489	0.119
F4	1.377	-0.664	-0.171
H5	1.451	1.354	-0.004
H6	0.768	0.465	1.396
H7	-0.516	0.728	-1.379
H8	-1.008	1.631	0.067
H9	-2.511	-0.386	-0.334
H10	-1.081	-1.446	-0.208
H11	-1.639	-0.530	1.213

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5167	2.5274	1.3940	1.1026	1.1041	2.1393	2.1353	3.4877	2.7634	2.8084
C2	1.5167		1.5281	2.3824	2.1772	2.1713	1.1034	1.1044	2.1852	2.1686	2.1801
C3	2.5274	1.5281		2.9095	3.4924	2.7832	2.1720	2.1797	1.1006	1.1001	1.1027
F4	1.3940	2.3824	2.9095		2.0270	2.0259	2.6424	3.3181	3.9007	2.5789	3.3213
H5	1.1026	2.1772	3.4924	2.0270		1.7937	2.4811	2.4751	4.3394	3.7805	3.8187
H6	1.1041	2.1713	2.7832	2.0259	1.7937		3.0700	2.5061	3.8040	3.1058	2.6115
H7	2.1393	1.1034	2.1720	2.6424	2.4811	3.0700		1.7743	2.5116	2.5328	3.0930
H8	2.1353	1.1044	2.1797	3.3181	2.4751	2.5061	1.7743		2.5468	3.0900	2.5268
H9	3.4877	2.1852	1.1006	3.9007	4.3394	3.8040	2.5116	2.5468		1.7847	1.7823
H10	2.7634	2.1686	1.1001	2.5789	3.7805	3.1058	2.5328	3.0900	1.7847		1.7810
H11	2.8084	2.1801	1.1027	3.3213	3.8187	2.6115	3.0930	2.5268	1.7823	1.7810

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.212		C1	C2	H7	108.444
C1	C2	H8	108.077		C2	C1	F4	109.794
C2	C1	H5	111.470		C2	C1	H6	110.906
C2	C3	H9	111.427		C2	C3	H10	110.141
C2	C3	H11	110.892		C3	C2	H7	110.214
C3	C2	H8	110.758		F4	C1	H5	107.990
F4	C1	H6	107.813		H5	C1	H6	108.750
H7	C2	H8	106.955		H9	C3	H10	108.384
H9	C3	H11	107.979		H10	C3	H11	107.902

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability