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

Energy calculated at MP3=FULL/6-311+G(3df,2p)

	hartrees
Energy at 0K	-218.093662
Energy at 298.15K	-218.101561
HF Energy	-217.193664
Nuclear repulsion energy	128.760338

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=FULL/6-311+G(3df,2p)

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'	3172	3172	23.61
2	A'	3100	3100	44.17
3	A'	3091	3091	16.50
4	A'	3084	3084	12.23
5	A'	1555	1555	4.67
6	A'	1539	1539	4.80
7	A'	1524	1524	0.49
8	A'	1467	1467	14.27
9	A'	1443	1443	2.14
10	A'	1362	1362	0.85
11	A'	1165	1165	3.29
12	A'	1126	1126	109.20
13	A'	1072	1072	7.52
14	A'	921	921	6.96
15	A'	463	463	6.32
16	A'	272	272	3.49
17	A"	3165	3165	67.32
18	A"	3147	3147	1.66
19	A"	3129	3129	2.60
20	A"	1531	1531	6.95
21	A"	1346	1346	0.01
22	A"	1303	1303	0.93
23	A"	1221	1221	1.22
24	A"	911	911	1.13
25	A"	774	774	1.50
26	A"	235	235	0.01
27	A"	133	133	3.47

Unscaled Zero Point Vibrational Energy (zpe) 21623.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21623.8 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 MP3=FULL/6-311+G(3df,2p)

A	B	C
0.91562	0.12647	0.11844

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

Geometric Data calculated at MP3=FULL/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.133	-0.775	0.000
C2	0.000	0.729	0.000
C3	-1.464	1.150	0.000
F4	1.461	-1.138	0.000
H5	-0.329	-1.210	0.886
H6	-0.329	-1.210	-0.886
H7	0.510	1.126	-0.877
H8	0.510	1.126	0.877
H9	-1.557	2.233	0.000
H10	-1.983	0.773	-0.880
H11	-1.983	0.773	0.880

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5099	2.5008	1.3769	1.0897	1.0897	2.1267	2.1267	3.4496	2.7648	2.7648
C2	1.5099		1.5231	2.3710	2.1575	2.1575	1.0891	1.0891	2.1644	2.1695	2.1695
C3	2.5008	1.5231		3.7135	2.7646	2.7646	2.1602	2.1602	1.0866	1.0889	1.0889
F4	1.3769	2.3710	3.7135		1.9985	1.9985	2.6072	2.6072	4.5245	4.0353	4.0353
H5	1.0897	2.1575	2.7646	1.9985		1.7713	3.0442	2.4823	3.7611	3.1278	2.5820
H6	1.0897	2.1575	2.7646	1.9985	1.7713		2.4823	3.0442	3.7611	2.5820	3.1278
H7	2.1267	1.0891	2.1602	2.6072	3.0442	2.4823		1.7532	2.5036	2.5179	3.0699
H8	2.1267	1.0891	2.1602	2.6072	2.4823	3.0442	1.7532		2.5036	3.0699	2.5179
H9	3.4496	2.1644	1.0866	4.5245	3.7611	3.7611	2.5036	2.5036		1.7568	1.7568
H10	2.7648	2.1695	1.0889	4.0353	3.1278	2.5820	2.5179	3.0699	1.7568		1.7597
H11	2.7648	2.1695	1.0889	4.0353	2.5820	3.1278	3.0699	2.5179	1.7568	1.7597

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	111.087		C1	C2	H7	108.746
C1	C2	H8	108.746		C2	C1	F4	110.354
C2	C1	H5	111.154		C2	C1	H6	111.154
C2	C3	H9	110.965		C2	C3	H10	111.234
C2	C3	H11	111.234		C3	C2	H7	110.478
C3	C2	H8	110.478		F4	C1	H5	107.661
F4	C1	H6	107.661		H5	C1	H6	108.722
H7	C2	H8	107.198		H9	C3	H10	107.718
H9	C3	H11	107.718		H10	C3	H11	107.808

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP3=FULL/6-311+G(3df,2p)

	hartrees
Energy at 0K	-218.093909
Energy at 298.15K
HF Energy	-217.193674
Nuclear repulsion energy	131.115045

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=FULL/6-311+G(3df,2p)

Rotational Constants (cm^-1) from geometry optimized at MP3=FULL/6-311+G(3df,2p)

A	B	C
0.49037	0.17187	0.14525

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

Geometric Data calculated at MP3=FULL/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.794	0.503	0.301
C2	-0.589	0.655	-0.285
C3	-1.521	-0.479	0.118
F4	1.385	-0.650	-0.174
H5	1.438	1.337	0.028
H6	0.755	0.424	1.387
H7	-0.503	0.711	-1.370
H8	-0.987	1.613	0.052
H9	-2.510	-0.344	-0.312
H10	-1.134	-1.437	-0.221
H11	-1.630	-0.526	1.200

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5093	2.5214	1.3798	1.0881	1.0898	2.1255	2.1133	3.4659	2.7839	2.7823
C2	1.5093		1.5224	2.3684	2.1608	2.1577	1.0895	1.0908	2.1661	2.1622	2.1642
C3	2.5214	1.5224		2.9256	3.4727	2.7585	2.1597	2.1599	1.0871	1.0868	1.0891
F4	1.3798	2.3684	2.9256		1.9974	1.9969	2.6165	3.2858	3.9099	2.6391	3.3156
H5	1.0881	2.1608	3.4727	1.9974		1.7737	2.4726	2.4407	4.3045	3.7901	3.7751
H6	1.0898	2.1577	2.7585	1.9969	1.7737		3.0443	2.4963	3.7605	3.1011	2.5739
H7	2.1255	1.0895	2.1597	2.6165	2.4726	3.0443		1.7520	2.5022	2.5155	3.0664
H8	2.1133	1.0908	2.1599	3.2858	2.4407	2.4963	1.7520		2.5062	3.0648	2.5106
H9	3.4659	2.1661	1.0871	3.9099	4.3045	3.7605	2.5022	2.5062		1.7599	1.7593
H10	2.7839	2.1622	1.0868	2.6391	3.7901	3.1011	2.5155	3.0648	1.7599		1.7596
H11	2.7823	2.1642	1.0891	3.3156	3.7751	2.5739	3.0664	2.5106	1.7593	1.7596

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.541		C1	C2	H7	108.668
C1	C2	H8	107.643		C2	C1	F4	110.040
C2	C1	H5	111.555		C2	C1	H6	111.210
C2	C3	H9	111.120		C2	C3	H10	110.822
C2	C3	H11	110.840		C3	C2	H7	110.454
C3	C2	H8	110.393		F4	C1	H5	107.475
F4	C1	H6	107.338		H5	C1	H6	109.062
H7	C2	H8	106.941		H9	C3	H10	108.113
H9	C3	H11	107.884		H10	C3	H11	107.932

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability