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

Energy calculated at MP2=FULL/STO-3G

	hartrees
Energy at 0K	-571.055896
Energy at 298.15K	-571.063442
Nuclear repulsion energy	155.303816

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 MP2=FULL/STO-3G

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'	3559	3164	1.56
2	A'	3420	3040	1.83
3	A'	3406	3028	0.86
4	A'	3378	3003	2.31
5	A'	1739	1546	0.79
6	A'	1710	1520	0.20
7	A'	1680	1493	0.89
8	A'	1621	1441	0.92
9	A'	1550	1378	2.02
10	A'	1419	1261	34.04
11	A'	1234	1097	0.02
12	A'	1165	1036	0.81
13	A'	1018	905	8.79
14	A'	884	786	16.75
15	A'	384	342	1.42
16	A'	245	217	2.49
17	A"	3559	3163	3.22
18	A"	3536	3143	1.20
19	A"	3525	3133	0.05
20	A"	1732	1540	2.28
21	A"	1453	1292	0.00
22	A"	1385	1232	0.17
23	A"	1207	1073	0.29
24	A"	958	852	1.00
25	A"	809	719	2.28
26	A"	233	207	0.02
27	A"	111	98	1.88

Unscaled Zero Point Vibrational Energy (zpe) 23459.5 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 20853.1 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 MP2=FULL/STO-3G

A	B	C
0.83208	0.07571	0.07229

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

Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.602	0.000
C2	0.921	-0.659	0.000
C3	2.426	-0.247	0.000
Cl4	-1.778	0.139	0.000
H5	0.173	1.224	0.901
H6	0.173	1.224	-0.901
H7	0.697	-1.271	-0.893
H8	0.697	-1.271	0.893
H9	3.066	-1.145	0.000
H10	2.668	0.351	-0.895
H11	2.668	0.351	0.895

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5613	2.5700	1.8373	1.1086	1.1086	2.1891	2.1891	3.5289	2.8251	2.8251
C2	1.5613		1.5598	2.8145	2.2168	2.2168	1.1059	1.1059	2.1992	2.2071	2.2071
C3	2.5700	1.5598		4.2213	2.8369	2.8369	2.1989	2.1989	1.1031	1.1033	1.1033
Cl4	1.8373	2.8145	4.2213		2.4077	2.4077	2.9850	2.9850	5.0112	4.5400	4.5400
H5	1.1086	2.2168	2.8369	2.4077		1.8029	3.1173	2.5491	3.8459	3.1952	2.6426
H6	1.1086	2.2168	2.8369	2.4077	1.8029		2.5491	3.1173	3.8459	2.6426	3.1952
H7	2.1891	1.1059	2.1989	2.9850	3.1173	2.5491		1.7860	2.5349	2.5530	3.1166
H8	2.1891	1.1059	2.1989	2.9850	2.5491	3.1173	1.7860		2.5349	3.1166	2.5530
H9	3.5289	2.1992	1.1031	5.0112	3.8459	3.8459	2.5349	2.5349		1.7885	1.7885
H10	2.8251	2.2071	1.1033	4.5400	3.1952	2.6426	2.5530	3.1166	1.7885		1.7893
H11	2.8251	2.2071	1.1033	4.5400	2.6426	3.1952	3.1166	2.5530	1.7885	1.7893

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	110.860		C1	C2	H7	109.122
C1	C2	H8	109.122		C2	C1	Cl4	111.556
C2	C1	H5	111.124		C2	C1	H6	111.124
C2	C3	H9	110.181		C2	C3	H10	110.787
C2	C3	H11	110.787		C3	C2	H7	109.986
C3	C2	H8	109.986		Cl4	C1	H5	107.021
Cl4	C1	H6	107.021		H5	C1	H6	108.806
H7	C2	H8	107.699		H9	C3	H10	108.316
H9	C3	H11	108.316		H10	C3	H11	108.370

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/STO-3G

	hartrees
Energy at 0K	-571.055587
Energy at 298.15K	-571.063229
Nuclear repulsion energy	159.442185

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 MP2=FULL/STO-3G

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	3566	3170	0.99
2	A	3560	3164	2.51
3	A	3529	3137	0.93
4	A	3521	3130	0.46
5	A	3409	3030	1.87
6	A	3405	3027	1.21
7	A	3382	3006	2.21
8	A	1737	1544	1.16
9	A	1730	1537	2.06
10	A	1700	1511	0.16
11	A	1675	1489	1.17
12	A	1622	1442	0.26
13	A	1549	1377	4.18
14	A	1484	1319	32.95
15	A	1421	1263	4.45
16	A	1362	1211	1.02
17	A	1227	1091	1.60
18	A	1198	1065	1.13
19	A	1168	1039	1.49
20	A	1007	895	6.36
21	A	955	849	4.78
22	A	887	788	10.20
23	A	782	695	4.33
24	A	445	396	1.21
25	A	294	261	0.91
26	A	211	187	0.94
27	A	125	111	1.26

Unscaled Zero Point Vibrational Energy (zpe) 23474.1 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 20866.1 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 MP2=FULL/STO-3G

A	B	C
0.38041	0.10579	0.09097

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

Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.188	0.902	0.317
C2	-1.178	0.577	-0.369
C3	-1.825	-0.740	0.152
Cl4	1.474	-0.352	-0.071
H5	0.581	1.879	-0.029
H6	0.084	0.927	1.421
H7	-1.854	1.431	-0.171
H8	-1.026	0.517	-1.463
H9	-2.788	-0.917	-0.355
H10	-1.164	-1.601	-0.043
H11	-2.009	-0.681	1.238

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5625	2.6030	1.8379	1.1086	1.1087	2.1652	2.1889	3.5523	2.8668	2.8597
C2	1.5625		1.5574	2.8258	2.2147	2.2180	1.1075	1.1060	2.1970	2.2016	2.2037
C3	2.6030	1.5574		3.3297	3.5613	2.8348	2.1954	2.1975	1.1029	1.1026	1.1032
Cl4	1.8379	2.8258	3.3297		2.4037	2.4070	3.7773	2.9909	4.3095	2.9188	3.7355
H5	1.1086	2.2147	3.5613	2.4037		1.8036	2.4800	2.5485	4.3907	3.8925	3.8554
H6	1.1087	2.2180	2.8348	2.4070	1.8036		2.5584	3.1173	3.8481	3.1766	2.6457
H7	2.1652	1.1075	2.1954	3.7773	2.4800	2.5584		1.7860	2.5339	3.1118	2.5437
H8	2.1889	1.1060	2.1975	2.9909	2.5485	3.1173	1.7860		2.5283	2.5534	3.1143
H9	3.5523	2.1970	1.1029	4.3095	4.3907	3.8481	2.5339	2.5283		1.7899	1.7894
H10	2.8668	2.2016	1.1026	2.9188	3.8925	3.1766	3.1118	2.5534	1.7899		1.7896
H11	2.8597	2.2037	1.1032	3.7355	3.8554	2.6457	2.5437	3.1143	1.7894	1.7896

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	113.091		C1	C2	H7	107.143
C1	C2	H8	109.016		C2	C1	Cl4	112.150
C2	C1	H5	110.868		C2	C1	H6	111.125
C2	C3	H9	110.176		C2	C3	H10	110.554
C2	C3	H11	110.684		C3	C2	H7	109.790
C3	C2	H8	110.035		Cl4	C1	H5	106.696
Cl4	C1	H6	106.932		H5	C1	H6	108.867
H7	C2	H8	107.582		H9	C3	H10	108.499
H9	C3	H11	108.413		H10	C3	H11	108.447

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability