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

Energy calculated at B2PLYP=FULL/6-311+G(3df,2p)

	hartrees
Energy at 0K	-218.305248
Energy at 298.15K	-218.313094
HF Energy	-218.029269
Nuclear repulsion energy	128.216164

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 B2PLYP=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'	3130	3130	25.86
2	A'	3063	3063	53.58
3	A'	3054	3054	15.75
4	A'	3050	3050	9.49
5	A'	1536	1536	5.49
6	A'	1524	1524	3.05
7	A'	1511	1511	0.56
8	A'	1436	1436	13.02
9	A'	1426	1426	0.36
10	A'	1344	1344	0.71
11	A'	1148	1148	1.06
12	A'	1062	1062	66.54
13	A'	1036	1036	58.93
14	A'	909	909	7.69
15	A'	453	453	6.66
16	A'	270	270	3.57
17	A"	3126	3126	72.85
18	A"	3107	3107	1.19
19	A"	3088	3088	1.68
20	A"	1519	1519	7.09
21	A"	1329	1329	0.02
22	A"	1281	1281	0.47
23	A"	1203	1203	1.13
24	A"	903	903	1.07
25	A"	771	771	1.74
26	A"	233	233	0.00
27	A"	128	128	3.46

Unscaled Zero Point Vibrational Energy (zpe) 21318.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21318.9 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 B2PLYP=FULL/6-311+G(3df,2p)

A	B	C
0.91357	0.12516	0.11728

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

Geometric Data calculated at B2PLYP=FULL/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.124	-0.776	0.000
C2	0.000	0.730	0.000
C3	-1.463	1.165	0.000
F4	1.466	-1.152	0.000
H5	-0.335	-1.214	0.887
H6	-0.335	-1.214	-0.887
H7	0.514	1.124	-0.877
H8	0.514	1.124	0.877
H9	-1.546	2.249	0.000
H10	-1.987	0.794	-0.880
H11	-1.987	0.794	0.880

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5105	2.5065	1.3941	1.0905	1.0905	2.1284	2.1284	3.4553	2.7735	2.7735
C2	1.5105		1.5259	2.3855	2.1624	2.1624	1.0902	1.0902	2.1678	2.1740	2.1740
C3	2.5065	1.5259		3.7344	2.7780	2.7780	2.1626	2.1626	1.0878	1.0898	1.0898
F4	1.3941	2.3855	3.7344		2.0083	2.0083	2.6186	2.6186	4.5434	4.0599	4.0599
H5	1.0905	2.1624	2.7780	2.0083		1.7747	3.0492	2.4869	3.7747	3.1439	2.5998
H6	1.0905	2.1624	2.7780	2.0083	1.7747		2.4869	3.0492	3.7747	2.5998	3.1439
H7	2.1284	1.0902	2.1626	2.6186	3.0492	2.4869		1.7539	2.5056	2.5223	3.0741
H8	2.1284	1.0902	2.1626	2.6186	2.4869	3.0492	1.7539		2.5056	3.0741	2.5223
H9	3.4553	2.1678	1.0878	4.5434	3.7747	3.7747	2.5056	2.5056		1.7575	1.7575
H10	2.7735	2.1740	1.0898	4.0599	3.1439	2.5998	2.5223	3.0741	1.7575		1.7607
H11	2.7735	2.1740	1.0898	4.0599	2.5998	3.1439	3.0741	2.5223	1.7575	1.7607

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	111.270		C1	C2	H7	108.776
C1	C2	H8	108.776		C2	C1	F4	110.366
C2	C1	H5	111.459		C2	C1	H6	111.459
C2	C3	H9	110.963		C2	C3	H10	111.338
C2	C3	H11	111.338		C3	C2	H7	110.399
C3	C2	H8	110.399		F4	C1	H5	107.230
F4	C1	H6	107.230		H5	C1	H6	108.914
H7	C2	H8	107.104		H9	C3	H10	107.629
H9	C3	H11	107.629		H10	C3	H11	107.766

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B2PLYP=FULL/6-311+G(3df,2p)

	hartrees
Energy at 0K	-218.305531
Energy at 298.15K
HF Energy	-218.029431
Nuclear repulsion energy	130.524547

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 B2PLYP=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	3137	3137	21.52
2	A	3123	3123	46.41
3	A	3112	3112	32.59
4	A	3086	3086	16.49
5	A	3058	3058	29.61
6	A	3053	3053	25.36
7	A	3046	3046	14.90
8	A	1529	1529	2.37
9	A	1524	1524	8.11
10	A	1513	1513	6.12
11	A	1491	1491	3.00
12	A	1436	1436	7.94
13	A	1421	1421	5.00
14	A	1392	1392	0.35
15	A	1312	1312	1.38
16	A	1285	1285	1.31
17	A	1186	1186	1.25
18	A	1131	1131	8.11
19	A	1089	1089	47.13
20	A	981	981	56.93
21	A	929	929	4.19
22	A	882	882	4.27
23	A	774	774	0.75
24	A	481	481	4.35
25	A	318	318	1.23
26	A	217	217	1.58
27	A	142	142	2.45

Unscaled Zero Point Vibrational Energy (zpe) 21323.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21323.5 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 B2PLYP=FULL/6-311+G(3df,2p)

A	B	C
0.48797	0.16968	0.14354

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

Geometric Data calculated at B2PLYP=FULL/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.791	0.511	0.302
C2	-0.593	0.651	-0.287
C3	-1.530	-0.482	0.118
F4	1.401	-0.651	-0.172
H5	1.433	1.346	0.023
H6	0.757	0.432	1.389
H7	-0.507	0.704	-1.373
H8	-0.993	1.612	0.045
H9	-2.516	-0.350	-0.321
H10	-1.140	-1.443	-0.210
H11	-1.649	-0.520	1.201

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5105	2.5305	1.3958	1.0894	1.0908	2.1278	2.1118	3.4738	2.7946	2.7975
C2	1.5105		1.5245	2.3840	2.1644	2.1632	1.0908	1.0925	2.1683	2.1655	2.1684
C3	2.5305	1.5245		2.9493	3.4823	2.7708	2.1627	2.1622	1.0883	1.0877	1.0901
F4	1.3958	2.3840	2.9493		2.0071	2.0070	2.6303	3.3012	3.9313	2.6616	3.3471
H5	1.0894	2.1644	3.4823	2.0071		1.7769	2.4751	2.4408	4.3119	3.8019	3.7907
H6	1.0908	2.1632	2.7708	2.0070	1.7769		3.0499	2.5019	3.7748	3.1102	2.5943
H7	2.1278	1.0908	2.1627	2.6303	2.4751	3.0499		1.7524	2.5013	2.5229	3.0712
H8	2.1118	1.0925	2.1622	3.3012	2.4408	2.5019	1.7524		2.5103	3.0687	2.5126
H9	3.4738	2.1683	1.0883	3.9313	4.3119	3.7748	2.5013	2.5103		1.7609	1.7603
H10	2.7946	2.1655	1.0877	2.6616	3.8019	3.1102	2.5229	3.0687	1.7609		1.7610
H11	2.7975	2.1684	1.0901	3.3471	3.7907	2.5943	3.0712	2.5126	1.7603	1.7610

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.980		C1	C2	H7	108.689
C1	C2	H8	107.356		C2	C1	F4	110.166
C2	C1	H5	111.695		C2	C1	H6	111.509
C2	C3	H9	111.076		C2	C3	H10	110.883
C2	C3	H11	110.971		C3	C2	H7	110.471
C3	C2	H8	110.341		F4	C1	H5	107.087
F4	C1	H6	106.995		H5	C1	H6	109.183
H7	C2	H8	106.763		H9	C3	H10	108.045
H9	C3	H11	107.815		H10	C3	H11	107.915

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability