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

Energy calculated at MP3/cc-pVTZ

	hartrees
Energy at 0K	-218.010504
Energy at 298.15K	-218.018382
HF Energy	-217.197730
Nuclear repulsion energy	128.575704

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 MP3/cc-pVTZ

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'	3163	2988	24.41
2	A'	3096	2925	35.75
3	A'	3083	2913	27.17
4	A'	3077	2906	12.78
5	A'	1549	1463	3.04
6	A'	1531	1447	5.07
7	A'	1516	1432	0.35
8	A'	1466	1385	14.97
9	A'	1434	1355	2.22
10	A'	1356	1281	0.73
11	A'	1161	1097	6.02
12	A'	1131	1068	100.96
13	A'	1068	1008	4.81
14	A'	917	866	7.10
15	A'	460	435	5.94
16	A'	268	254	3.31
17	A"	3157	2982	71.87
18	A"	3138	2964	1.52
19	A"	3122	2949	6.10
20	A"	1524	1439	6.68
21	A"	1344	1269	0.00
22	A"	1299	1227	0.92
23	A"	1217	1149	1.61
24	A"	908	857	1.39
25	A"	772	730	1.29
26	A"	228	216	0.01
27	A"	130	123	3.15

Unscaled Zero Point Vibrational Energy (zpe) 21556.0 cm^-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 20363.9 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 MP3/cc-pVTZ

A	B	C
0.91410	0.12600	0.11801

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

Geometric Data calculated at MP3/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.133	-0.777	0.000
C2	0.000	0.730	0.000
C3	-1.466	1.155	0.000
F4	1.463	-1.141	0.000
H5	-0.333	-1.210	0.885
H6	-0.333	-1.210	-0.885
H7	0.511	1.127	-0.877
H8	0.511	1.127	0.877
H9	-1.557	2.238	0.000
H10	-1.985	0.777	-0.880
H11	-1.985	0.777	0.880

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5128	2.5073	1.3785	1.0903	1.0903	2.1295	2.1295	3.4566	2.7703	2.7703
C2	1.5128		1.5258	2.3749	2.1586	2.1586	1.0895	1.0895	2.1678	2.1718	2.1718
C3	2.5073	1.5258		3.7207	2.7676	2.7676	2.1623	2.1623	1.0874	1.0897	1.0897
F4	1.3785	2.3749	3.7207		2.0032	2.0032	2.6108	2.6108	4.5318	4.0420	4.0420
H5	1.0903	2.1586	2.7676	2.0032		1.7705	3.0460	2.4846	3.7649	3.1296	2.5840
H6	1.0903	2.1586	2.7676	2.0032	1.7705		2.4846	3.0460	3.7649	2.5840	3.1296
H7	2.1295	1.0895	2.1623	2.6108	3.0460	2.4846		1.7537	2.5062	2.5201	3.0722
H8	2.1295	1.0895	2.1623	2.6108	2.4846	3.0460	1.7537		2.5062	3.0722	2.5201
H9	3.4566	2.1678	1.0874	4.5318	3.7649	3.7649	2.5062	2.5062		1.7589	1.7589
H10	2.7703	2.1718	1.0897	4.0420	3.1296	2.5840	2.5201	3.0722	1.7589		1.7606
H11	2.7703	2.1718	1.0897	4.0420	2.5840	3.1296	3.0722	2.5201	1.7589	1.7606

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	111.207		C1	C2	H7	108.738
C1	C2	H8	108.738		C2	C1	F4	110.361
C2	C1	H5	111.000		C2	C1	H6	111.000
C2	C3	H9	110.992		C2	C3	H10	111.177
C2	C3	H11	111.177		C3	C2	H7	110.432
C3	C2	H8	110.432		F4	C1	H5	107.900
F4	C1	H6	107.900		H5	C1	H6	108.566
H7	C2	H8	107.182		H9	C3	H10	107.783
H9	C3	H11	107.783		H10	C3	H11	107.768

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP3/cc-pVTZ

	hartrees
Energy at 0K	-218.010825
Energy at 298.15K
HF Energy	-217.197834
Nuclear repulsion energy	130.921194

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 MP3/cc-pVTZ

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	3170	2995	20.94
2	A	3156	2982	45.97
3	A	3144	2970	35.36
4	A	3126	2953	12.98
5	A	3090	2919	30.39
6	A	3084	2914	16.67
7	A	3081	2911	21.14
8	A	1544	1458	1.46
9	A	1531	1446	7.76
10	A	1520	1435	6.48
11	A	1498	1415	2.17
12	A	1460	1379	11.92
13	A	1434	1355	3.57
14	A	1401	1323	0.12
15	A	1326	1253	1.66
16	A	1305	1233	1.74
17	A	1200	1134	1.68
18	A	1160	1096	41.89
19	A	1127	1065	29.80
20	A	1010	954	30.84
21	A	935	883	2.25
22	A	896	847	3.63
23	A	782	738	0.47
24	A	486	459	4.14
25	A	318	301	1.05
26	A	222	210	1.60
27	A	144	136	2.28

Unscaled Zero Point Vibrational Energy (zpe) 21574.8 cm^-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 20381.7 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 MP3/cc-pVTZ

A	B	C
0.48870	0.17134	0.14474

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

Geometric Data calculated at MP3/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.796	0.504	0.301
C2	-0.590	0.657	-0.285
C3	-1.524	-0.481	0.118
F4	1.387	-0.651	-0.174
H5	1.437	1.340	0.027
H6	0.756	0.429	1.388
H7	-0.505	0.710	-1.370
H8	-0.990	1.614	0.051
H9	-2.509	-0.356	-0.326
H10	-1.123	-1.438	-0.206
H11	-1.645	-0.517	1.200

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5128	2.5268	1.3816	1.0887	1.0903	2.1278	2.1184	3.4723	2.7774	2.7951
C2	1.5128		1.5256	2.3732	2.1622	2.1590	1.0899	1.0911	2.1701	2.1632	2.1675
C3	2.5268	1.5256		2.9303	3.4772	2.7633	2.1612	2.1630	1.0878	1.0876	1.0899
F4	1.3816	2.3732	2.9303		2.0020	2.0014	2.6196	3.2918	3.9101	2.6311	3.3321
H5	1.0887	2.1622	3.4772	2.0020		1.7737	2.4741	2.4432	4.3098	3.7856	3.7853
H6	1.0903	2.1590	2.7633	2.0014	1.7737		3.0455	2.4980	3.7698	3.0919	2.5875
H7	2.1278	1.0899	2.1612	2.6196	2.4741	3.0455		1.7534	2.4987	2.5204	3.0685
H8	2.1184	1.0911	2.1630	3.2918	2.4432	2.4980	1.7534		2.5162	3.0666	2.5087
H9	3.4723	2.1701	1.0878	3.9101	4.3098	3.7698	2.4987	2.5162		1.7623	1.7613
H10	2.7774	2.1632	1.0876	2.6311	3.7856	3.0919	2.5204	3.0666	1.7623		1.7608
H11	2.7951	2.1675	1.0899	3.3321	3.7853	2.5875	3.0685	2.5087	1.7613	1.7608

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.530		C1	C2	H7	108.588
C1	C2	H8	107.786		C2	C1	F4	110.072
C2	C1	H5	111.388		C2	C1	H6	111.034
C2	C3	H9	111.163		C2	C3	H10	110.634
C2	C3	H11	110.832		C3	C2	H7	110.332
C3	C2	H8	110.398		F4	C1	H5	107.687
F4	C1	H6	107.546		H5	C1	H6	108.978
H7	C2	H8	107.016		H9	C3	H10	108.212
H9	C3	H11	107.950		H10	C3	H11	107.929

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability