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

Energy calculated at QCISD/cc-pVDZ

	hartrees
Energy at 0K	-217.795363
Energy at 298.15K	-217.803229
HF Energy	-217.126214
Nuclear repulsion energy	127.407162

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/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'	3148	3020	27.63
2	A'	3072	2947	24.30
3	A'	3059	2934	54.83
4	A'	3054	2930	11.27
5	A'	1523	1461	1.47
6	A'	1510	1448	5.03
7	A'	1494	1433	0.45
8	A'	1453	1394	16.31
9	A'	1422	1365	2.34
10	A'	1338	1284	3.21
11	A'	1150	1104	1.98
12	A'	1106	1061	82.84
13	A'	1067	1023	17.65
14	A'	910	873	7.19
15	A'	454	435	5.85
16	A'	267	256	3.35
17	A"	3139	3012	79.91
18	A"	3119	2993	7.86
19	A"	3101	2975	13.00
20	A"	1499	1439	5.94
21	A"	1320	1267	0.01
22	A"	1277	1225	0.62
23	A"	1203	1154	2.04
24	A"	895	858	1.74
25	A"	769	738	0.90
26	A"	240	230	0.00
27	A"	134	128	3.03

Unscaled Zero Point Vibrational Energy (zpe) 21359.7 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 20492.5 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 QCISD/cc-pVDZ

A	B	C
0.89642	0.12403	0.11621

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

Geometric Data calculated at QCISD/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.129	-0.787	0.000
C2	0.000	0.730	0.000
C3	-1.468	1.175	0.000
F4	1.470	-1.153	0.000
H5	-0.349	-1.225	0.898
H6	-0.349	-1.225	-0.898
H7	0.525	1.127	-0.889
H8	0.525	1.127	0.889
H9	-1.548	2.276	0.000
H10	-2.000	0.798	-0.894
H11	-2.000	0.798	0.894

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5221	2.5293	1.3907	1.1071	1.1071	2.1473	2.1473	3.4916	2.8007	2.8007
C2	1.5221		1.5339	2.3890	2.1788	2.1788	1.1062	1.1062	2.1879	2.1919	2.1919
C3	2.5293	1.5339		3.7487	2.7958	2.7958	2.1825	2.1825	1.1038	1.1063	1.1063
F4	1.3907	2.3890	3.7487		2.0298	2.0298	2.6238	2.6238	4.5682	4.0807	4.0807
H5	1.1071	2.1788	2.7958	2.0298		1.7959	3.0800	2.5086	3.8075	3.1671	2.6116
H6	1.1071	2.1788	2.7958	2.0298	1.7959		2.5086	3.0800	3.8075	2.6116	3.1671
H7	2.1473	1.1062	2.1825	2.6238	3.0800	2.5086		1.7781	2.5311	2.5462	3.1083
H8	2.1473	1.1062	2.1825	2.6238	2.5086	3.0800	1.7781		2.5311	3.1083	2.5462
H9	3.4916	2.1879	1.1038	4.5682	3.8075	3.8075	2.5311	2.5311		1.7848	1.7848
H10	2.8007	2.1919	1.1063	4.0807	3.1671	2.6116	2.5462	3.1083	1.7848		1.7874
H11	2.8007	2.1919	1.1063	4.0807	2.6116	3.1671	3.1083	2.5462	1.7848	1.7874

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	111.716		C1	C2	H7	108.531
C1	C2	H8	108.531		C2	C1	F4	110.117
C2	C1	H5	110.944		C2	C1	H6	110.944
C2	C3	H9	111.036		C2	C3	H10	111.208
C2	C3	H11	111.208		C3	C2	H7	110.469
C3	C2	H8	110.469		F4	C1	H5	108.168
F4	C1	H6	108.168		H5	C1	H6	108.404
H7	C2	H8	106.976		H9	C3	H10	107.723
H9	C3	H11	107.723		H10	C3	H11	107.776

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/cc-pVDZ

	hartrees
Energy at 0K	-217.796176
Energy at 298.15K
HF Energy	-217.126718
Nuclear repulsion energy	129.909256

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/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	3160	3031	22.59
2	A	3141	3013	46.56
3	A	3120	2993	50.47
4	A	3106	2980	18.42
5	A	3066	2942	20.83
6	A	3060	2936	36.85
7	A	3057	2932	26.83
8	A	1517	1456	0.25
9	A	1508	1447	7.25
10	A	1494	1433	5.74
11	A	1477	1417	1.66
12	A	1442	1383	16.66
13	A	1425	1367	2.32
14	A	1384	1327	1.52
15	A	1308	1254	0.90
16	A	1281	1229	1.30
17	A	1188	1140	1.96
18	A	1137	1091	18.46
19	A	1120	1074	38.34
20	A	995	954	36.96
21	A	924	887	2.31
22	A	895	859	4.72
23	A	775	743	0.52
24	A	482	462	3.91
25	A	319	306	1.05
26	A	232	223	2.03
27	A	147	141	2.35

Unscaled Zero Point Vibrational Energy (zpe) 21378.1 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 20510.1 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/cc-pVDZ

A	B	C
0.47435	0.17136	0.14355

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

Geometric Data calculated at QCISD/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.805	0.515	0.294
C2	-0.596	0.668	-0.280
C3	-1.521	-0.488	0.119
F4	1.380	-0.667	-0.172
H5	1.459	1.354	-0.007
H6	0.778	0.464	1.400
H7	-0.517	0.730	-1.383
H8	-1.007	1.636	0.069
H9	-2.521	-0.377	-0.336
H10	-1.093	-1.450	-0.211
H11	-1.648	-0.531	1.217

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5224	2.5395	1.3946	1.1057	1.1072	2.1466	2.1423	3.5010	2.7794	2.8221
C2	1.5224		1.5337	2.3871	2.1842	2.1804	1.1067	1.1076	2.1909	2.1774	2.1881
C3	2.5395	1.5337		2.9209	3.5061	2.7987	2.1784	2.1858	1.1042	1.1037	1.1065
F4	1.3946	2.3871	2.9209		2.0291	2.0279	2.6486	3.3249	3.9151	2.5948	3.3341
H5	1.1057	2.1842	3.5061	2.0291		1.7991	2.4880	2.4834	4.3529	3.7980	3.8352
H6	1.1072	2.1804	2.7987	2.0279	1.7991		3.0809	2.5160	3.8214	3.1248	2.6284
H7	2.1466	1.1067	2.1784	2.6486	2.4880	3.0809		1.7797	2.5170	2.5411	3.1028
H8	2.1423	1.1076	2.1858	3.3249	2.4834	2.5160	1.7797		2.5508	3.1001	2.5348
H9	3.5010	2.1909	1.1042	3.9151	4.3529	3.8214	2.5170	2.5508		1.7907	1.7883
H10	2.7794	2.1774	1.1037	2.5948	3.7980	3.1248	2.5411	3.1001	1.7907		1.7872
H11	2.8221	2.1881	1.1065	3.3341	3.8352	2.6284	3.1028	2.5348	1.7883	1.7872

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.394		C1	C2	H7	108.436
C1	C2	H8	108.049		C2	C1	F4	109.759
C2	C1	H5	111.437		C2	C1	H6	111.045
C2	C3	H9	111.272		C2	C3	H10	110.231
C2	C3	H11	110.916		C3	C2	H7	110.138
C3	C2	H8	110.663		F4	C1	H5	107.940
F4	C1	H6	107.755		H5	C1	H6	108.782
H7	C2	H8	106.974		H9	C3	H10	108.397
H9	C3	H11	107.982		H10	C3	H11	107.929

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability