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

Energy calculated at QCISD/aug-cc-pVDZ

	hartrees
Energy at 0K	-217.845067
Energy at 298.15K	-217.852884
HF Energy	-217.140932
Nuclear repulsion energy	126.904519

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 QCISD/aug-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'	3121	3023	30.94
2	A'	3058	2963	57.49
3	A'	3054	2958	2.47
4	A'	3034	2939	20.86
5	A'	1510	1462	2.92
6	A'	1502	1455	3.04
7	A'	1486	1440	0.65
8	A'	1428	1383	11.94
9	A'	1410	1366	1.62
10	A'	1327	1286	1.12
11	A'	1143	1107	2.12
12	A'	1070	1037	38.53
13	A'	1034	1002	80.18
14	A'	901	873	7.43
15	A'	447	433	6.56
16	A'	267	259	3.96
17	A"	3123	3025	78.86
18	A"	3105	3008	4.40
19	A"	3089	2993	1.33
20	A"	1493	1446	5.35
21	A"	1311	1270	0.01
22	A"	1264	1224	0.40
23	A"	1188	1151	1.46
24	A"	889	862	0.98
25	A"	760	736	0.88
26	A"	228	220	0.01
27	A"	126	122	3.59

Unscaled Zero Point Vibrational Energy (zpe) 21183.8 cm^-1
Scaled (by 0.9687) Zero Point Vibrational Energy (zpe) 20520.8 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 QCISD/aug-cc-pVDZ

A	B	C
0.89126	0.12301	0.11524

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

Geometric Data calculated at QCISD/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.121	-0.782	0.000
C2	0.000	0.736	0.000
C3	-1.476	1.173	0.000
F4	1.482	-1.160	0.000
H5	-0.338	-1.227	0.900
H6	-0.338	-1.227	-0.900
H7	0.519	1.134	-0.890
H8	0.519	1.134	0.890
H9	-1.560	2.272	0.000
H10	-2.004	0.795	-0.893
H11	-2.004	0.795	0.893

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5228	2.5237	1.4126	1.1042	1.1042	2.1493	2.1493	3.4858	2.7930	2.7930
C2	1.5228		1.5389	2.4067	2.1862	2.1862	1.1042	1.1042	2.1890	2.1953	2.1953
C3	2.5237	1.5389		3.7669	2.8044	2.8044	2.1846	2.1846	1.1027	1.1048	1.1048
F4	1.4126	2.4067	3.7669		2.0313	2.0313	2.6422	2.6422	4.5861	4.0956	4.0956
H5	1.1042	2.1862	2.8044	2.0313		1.8005	3.0842	2.5114	3.8143	3.1753	2.6202
H6	1.1042	2.1862	2.8044	2.0313	1.8005		2.5114	3.0842	3.8143	2.6202	3.1753
H7	2.1493	1.1042	2.1846	2.6422	3.0842	2.5114		1.7802	2.5316	2.5460	3.1085
H8	2.1493	1.1042	2.1846	2.6422	2.5114	3.0842	1.7802		2.5316	3.1085	2.5460
H9	3.4858	2.1890	1.1027	4.5861	3.8143	3.8143	2.5316	2.5316		1.7830	1.7830
H10	2.7930	2.1953	1.1048	4.0956	3.1753	2.6202	2.5460	3.1085	1.7830		1.7868
H11	2.7930	2.1953	1.1048	4.0956	2.6202	3.1753	3.1085	2.5460	1.7830	1.7868

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	111.027		C1	C2	H7	108.747
C1	C2	H8	108.747		C2	C1	F4	110.091
C2	C1	H5	111.661		C2	C1	H6	111.661
C2	C3	H9	110.842		C2	C3	H10	111.217
C2	C3	H11	111.217		C3	C2	H7	110.399
C3	C2	H8	110.399		F4	C1	H5	106.991
F4	C1	H6	106.991		H5	C1	H6	109.233
H7	C2	H8	107.426		H9	C3	H10	107.741
H9	C3	H11	107.741		H10	C3	H11	107.927

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/aug-cc-pVDZ

	hartrees
Energy at 0K	-217.845510
Energy at 298.15K
HF Energy	-217.141023
Nuclear repulsion energy	129.254974

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 QCISD/aug-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	3130	3032	25.70
2	A	3121	3024	49.89
3	A	3112	3014	36.32
4	A	3086	2989	15.97
5	A	3061	2965	31.29
6	A	3039	2944	10.60
7	A	3037	2942	33.46
8	A	1508	1460	1.39
9	A	1499	1452	6.61
10	A	1488	1441	4.65
11	A	1470	1424	1.85
12	A	1420	1375	9.65
13	A	1413	1369	3.48
14	A	1374	1331	1.03
15	A	1298	1257	1.08
16	A	1266	1226	1.14
17	A	1176	1139	1.70
18	A	1123	1088	4.19
19	A	1094	1060	46.91
20	A	971	941	53.30
21	A	915	886	3.16
22	A	884	856	6.03
23	A	765	741	0.97
24	A	475	460	4.60
25	A	314	305	1.20
26	A	220	213	1.77
27	A	140	136	2.50

Unscaled Zero Point Vibrational Energy (zpe) 21197.4 cm^-1
Scaled (by 0.9687) Zero Point Vibrational Energy (zpe) 20533.9 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 QCISD/aug-cc-pVDZ

A	B	C
0.47474	0.16780	0.14147

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

Geometric Data calculated at QCISD/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.796	0.523	0.303
C2	-0.600	0.659	-0.290
C3	-1.535	-0.489	0.120
F4	1.406	-0.662	-0.173
H5	1.453	1.359	0.011
H6	0.767	0.444	1.404
H7	-0.513	0.712	-1.390
H8	-1.009	1.629	0.051
H9	-2.538	-0.358	-0.321
H10	-1.134	-1.459	-0.217
H11	-1.650	-0.529	1.219

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5231	2.5481	1.4150	1.1029	1.1044	2.1489	2.1321	3.5043	2.8149	2.8158
C2	1.5231		1.5369	2.4049	2.1900	2.1876	1.1047	1.1068	2.1887	2.1857	2.1888
C3	2.5481	1.5369		2.9612	3.5156	2.7963	2.1839	2.1841	1.1032	1.1024	1.1050
F4	1.4150	2.4049	2.9612		2.0301	2.0298	2.6558	3.3365	3.9583	2.6629	3.3612
H5	1.1029	2.1900	3.5156	2.0301		1.8024	2.5000	2.4770	4.3573	3.8326	3.8279
H6	1.1044	2.1876	2.7963	2.0298	1.8024		3.0854	2.5277	3.8133	3.1406	2.6121
H7	2.1489	1.1047	2.1839	2.6558	2.5000	3.0854		1.7789	2.5271	2.5448	3.1046
H8	2.1321	1.1068	2.1841	3.3365	2.4770	2.5277	1.7789		2.5350	3.1025	2.5360
H9	3.5043	2.1887	1.1032	3.9583	4.3573	3.8133	2.5271	2.5350		1.7868	1.7855
H10	2.8149	2.1857	1.1024	2.6629	3.8326	3.1406	2.5448	3.1025	1.7868		1.7869
H11	2.8158	2.1888	1.1050	3.3612	3.8279	2.6121	3.1046	2.5360	1.7855	1.7869

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.762		C1	C2	H7	108.676
C1	C2	H8	107.276		C2	C1	F4	109.820
C2	C1	H5	112.027		C2	C1	H6	111.746
C2	C3	H9	110.934		C2	C3	H10	110.741
C2	C3	H11	110.825		C3	C2	H7	110.461
C3	C2	H8	110.351		F4	C1	H5	106.804
F4	C1	H6	106.701		H5	C1	H6	109.486
H7	C2	H8	107.103		H9	C3	H10	108.219
H9	C3	H11	107.916		H10	C3	H11	108.091

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability