All results from a given calculation for CH₂ClCH₂CH₃ (Propane, 1-chloro-)

Energy calculated at QCISD/6-311G*

	hartrees
Energy at 0K	-577.821559
Energy at 298.15K	-577.829277
Nuclear repulsion energy	158.234159

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/6-311G*

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'	3117	2984	32.56
2	A'	3089	2958	28.03
3	A'	3059	2929	11.46
4	A'	3037	2907	23.90
5	A'	1541	1475	8.03
6	A'	1524	1459	1.18
7	A'	1516	1452	2.13
8	A'	1452	1390	3.18
9	A'	1419	1358	15.65
10	A'	1329	1273	18.26
11	A'	1145	1096	0.98
12	A'	1074	1028	1.63
13	A'	928	888	11.77
14	A'	773	740	32.05
15	A'	373	357	2.27
16	A'	241	231	1.89
17	A"	3151	3017	26.33
18	A"	3113	2981	36.55
19	A"	3093	2961	0.42
20	A"	1530	1465	9.85
21	A"	1352	1294	0.17
22	A"	1281	1226	0.79
23	A"	1137	1089	2.09
24	A"	890	852	0.01
25	A"	759	726	3.31
26	A"	240	230	0.03
27	A"	125	120	1.41

Unscaled Zero Point Vibrational Energy (zpe) 21143.3 cm^-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 20242.6 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/6-311G*

A	B	C
0.86154	0.07885	0.07530

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

Geometric Data calculated at QCISD/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.592	0.000
C2	0.896	-0.638	0.000
C3	2.378	-0.249	0.000
Cl4	-1.740	0.136	0.000
H5	0.165	1.205	0.890
H6	0.165	1.205	-0.890
H7	0.665	-1.250	-0.881
H8	0.665	-1.250	0.881
H9	3.014	-1.141	0.000
H10	2.634	0.344	-0.887
H11	2.634	0.344	0.887

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5221	2.5221	1.7990	1.0933	1.0933	2.1471	2.1471	3.4767	2.7906	2.7906
C2	1.5221		1.5324	2.7475	2.1736	2.1736	1.0970	1.0970	2.1769	2.1848	2.1848
C3	2.5221	1.5324		4.1360	2.7932	2.7932	2.1710	2.1710	1.0957	1.0971	1.0971
Cl4	1.7990	2.7475	4.1360		2.3591	2.3591	2.9121	2.9121	4.9227	4.4683	4.4683
H5	1.0933	2.1736	2.7932	2.3591		1.7803	3.0679	2.5050	3.7962	3.1617	2.6149
H6	1.0933	2.1736	2.7932	2.3591	1.7803		2.5050	3.0679	3.7962	2.6149	3.1617
H7	2.1471	1.0970	2.1710	2.9121	3.0679	2.5050		1.7622	2.5114	2.5333	3.0893
H8	2.1471	1.0970	2.1710	2.9121	2.5050	3.0679	1.7622		2.5114	3.0893	2.5333
H9	3.4767	2.1769	1.0957	4.9227	3.7962	3.7962	2.5114	2.5114		1.7706	1.7706
H10	2.7906	2.1848	1.0971	4.4683	3.1617	2.6149	2.5333	3.0893	1.7706		1.7741
H11	2.7906	2.1848	1.0971	4.4683	2.6149	3.1617	3.0893	2.5333	1.7706	1.7741

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	111.320		C1	C2	H7	109.052
C1	C2	H8	109.052		C2	C1	Cl4	111.372
C2	C1	H5	111.366		C2	C1	H6	111.366
C2	C3	H9	110.756		C2	C3	H10	111.304
C2	C3	H11	111.304		C3	C2	H7	110.212
C3	C2	H8	110.212		Cl4	C1	H5	106.748
Cl4	C1	H6	106.748		H5	C1	H6	109.021
H7	C2	H8	106.878		H9	C3	H10	107.702
H9	C3	H11	107.702		H10	C3	H11	107.911

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/6-311G*

	hartrees
Energy at 0K	-577.821453
Energy at 298.15K	-577.829278
Nuclear repulsion energy	162.213806

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/6-311G*

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	3151	3017	16.93
2	A	3131	2998	26.08
3	A	3113	2980	43.11
4	A	3094	2962	25.58
5	A	3082	2951	4.34
6	A	3042	2913	16.63
7	A	3037	2907	29.50
8	A	1538	1472	9.30
9	A	1531	1466	7.13
10	A	1513	1449	1.90
11	A	1511	1447	6.81
12	A	1457	1395	7.07
13	A	1416	1355	0.62
14	A	1383	1324	32.69
15	A	1318	1262	1.08
16	A	1269	1215	1.02
17	A	1145	1096	0.54
18	A	1118	1070	1.71
19	A	1079	1033	2.56
20	A	922	882	6.94
21	A	886	848	4.46
22	A	812	777	17.06
23	A	687	658	16.00
24	A	432	414	1.37
25	A	303	290	0.48
26	A	225	216	0.72
27	A	132	126	0.74

Unscaled Zero Point Vibrational Energy (zpe) 21163.0 cm^-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 20261.5 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/6-311G*

A	B	C
0.39647	0.10924	0.09422

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

Geometric Data calculated at QCISD/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.188	0.880	0.314
C2	-1.139	0.564	-0.364
C3	-1.809	-0.714	0.147
Cl4	1.448	-0.349	-0.069
H5	0.584	1.842	-0.020
H6	0.085	0.895	1.403
H7	-1.801	1.424	-0.187
H8	-0.980	0.502	-1.448
H9	-2.775	-0.867	-0.346
H10	-1.187	-1.594	-0.048
H11	-1.988	-0.657	1.228

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5230	2.5599	1.8015	1.0925	1.0936	2.1221	2.1470	3.5025	2.8532	2.8165
C2	1.5230		1.5298	2.7592	2.1724	2.1743	1.1002	1.0973	2.1737	2.1808	2.1783
C3	2.5599	1.5298		3.2844	3.5044	2.7838	2.1637	2.1696	1.0958	1.0946	1.0975
Cl4	1.8015	2.7592	3.2844		2.3552	2.3601	3.7036	2.9192	4.2645	2.9151	3.6858
H5	1.0925	2.1724	3.5044	2.3552		1.7808	2.4271	2.5052	4.3275	3.8651	3.7971
H6	1.0936	2.1743	2.7838	2.3601	1.7808		2.5231	3.0680	3.7871	3.1485	2.5954
H7	2.1221	1.1002	2.1637	3.7036	2.4271	2.5231		1.7644	2.4948	3.0828	2.5241
H8	2.1470	1.0973	2.1696	2.9192	2.5052	3.0680	1.7644		2.5126	2.5291	3.0855
H9	3.5025	2.1737	1.0958	4.2645	4.3275	3.7871	2.4948	2.5126		1.7717	1.7722
H10	2.8532	2.1808	1.0946	2.9151	3.8651	3.1485	3.0828	2.5291	1.7717		1.7732
H11	2.8165	2.1783	1.0975	3.6858	3.7971	2.5954	2.5241	3.0855	1.7722	1.7732

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	113.977		C1	C2	H7	106.890
C1	C2	H8	108.962		C2	C1	Cl4	111.918
C2	C1	H5	111.254		C2	C1	H6	111.338
C2	C3	H9	110.682		C2	C3	H10	111.324
C2	C3	H11	110.945		C3	C2	H7	109.638
C3	C2	H8	110.265		Cl4	C1	H5	106.349
Cl4	C1	H6	106.642		H5	C1	H6	109.099
H7	C2	H8	106.818		H9	C3	H10	107.966
H9	C3	H11	107.804		H10	C3	H11	107.981

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability