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

Energy calculated at MP2/STO-3G

	hartrees
Energy at 0K	-571.054440
Energy at 298.15K	-571.061986
Nuclear repulsion energy	155.282499

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/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'	3558	3103	1.56
2	A'	3419	2981	1.84
3	A'	3405	2969	0.85
4	A'	3378	2945	2.31
5	A'	1739	1516	0.78
6	A'	1710	1491	0.20
7	A'	1680	1465	0.89
8	A'	1621	1413	0.93
9	A'	1549	1351	2.01
10	A'	1419	1237	34.09
11	A'	1234	1076	0.02
12	A'	1165	1016	0.81
13	A'	1018	887	8.78
14	A'	884	770	16.77
15	A'	384	335	1.43
16	A'	244	213	2.50
17	A"	3558	3102	3.23
18	A"	3535	3082	1.20
19	A"	3524	3073	0.05
20	A"	1732	1510	2.27
21	A"	1453	1267	0.00
22	A"	1385	1208	0.17
23	A"	1206	1052	0.29
24	A"	958	835	0.99
25	A"	809	705	2.28
26	A"	233	203	0.02
27	A"	111	96	1.88

Unscaled Zero Point Vibrational Energy (zpe) 23454.7 cm^-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 20450.1 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/STO-3G

A	B	C
0.83177	0.07569	0.07227

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

Geometric Data calculated at MP2/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	0.902
H6	0.173	1.224	-0.902
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		1.5617	2.5704	1.8375	1.1087	1.1087	2.1894	2.1894	3.5294	2.8254	2.8254
C2	1.5617		1.5601	2.8148	2.2172	2.2172	1.1060	1.1060	2.1995	2.2075	2.2075
C3	2.5704	1.5601		4.2219	2.8374	2.8374	2.1992	2.1992	1.1031	1.1034	1.1034
Cl4	1.8375	2.8148	4.2219		2.4079	2.4079	2.9854	2.9854	5.0118	4.5405	4.5405
H5	1.1087	2.2172	2.8374	2.4079		1.8031	3.1178	2.5494	3.8465	3.1957	2.6430
H6	1.1087	2.2172	2.8374	2.4079	1.8031		2.5494	3.1178	3.8465	2.6430	3.1957
H7	2.1894	1.1060	2.1992	2.9854	3.1178	2.5494		1.7862	2.5352	2.5533	3.1170
H8	2.1894	1.1060	2.1992	2.9854	2.5494	3.1178	1.7862		2.5352	3.1170	2.5533
H9	3.5294	2.1995	1.1031	5.0118	3.8465	3.8465	2.5352	2.5352		1.7887	1.7887
H10	2.8254	2.2075	1.1034	4.5405	3.1957	2.6430	2.5533	3.1170	1.7887		1.7895
H11	2.8254	2.2075	1.1034	4.5405	2.6430	3.1957	3.1170	2.5533	1.7887	1.7895

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	110.853		C1	C2	H7	109.121
C1	C2	H8	109.121		C2	C1	Cl4	111.547
C2	C1	H5	111.127		C2	C1	H6	111.127
C2	C3	H9	110.176		C2	C3	H10	110.783
C2	C3	H11	110.783		C3	C2	H7	109.986
C3	C2	H8	109.986		Cl4	C1	H5	107.016
Cl4	C1	H6	107.016		H5	C1	H6	108.817
H7	C2	H8	107.708		H9	C3	H10	108.321
H9	C3	H11	108.321		H10	C3	H11	108.375

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/STO-3G

	hartrees
Energy at 0K	-571.054132
Energy at 298.15K	-571.061773
Nuclear repulsion energy	159.421152

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/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	3565	3108	1.00
2	A	3559	3103	2.52
3	A	3528	3076	0.93
4	A	3521	3070	0.47
5	A	3408	2972	1.88
6	A	3405	2968	1.20
7	A	3381	2948	2.21
8	A	1737	1514	1.15
9	A	1730	1508	2.06
10	A	1700	1482	0.16
11	A	1675	1460	1.16
12	A	1622	1414	0.26
13	A	1548	1350	4.21
14	A	1484	1294	32.98
15	A	1421	1239	4.44
16	A	1362	1187	1.02
17	A	1227	1070	1.60
18	A	1198	1045	1.13
19	A	1168	1018	1.49
20	A	1006	877	6.34
21	A	954	832	4.79
22	A	887	773	10.19
23	A	782	682	4.35
24	A	445	388	1.21
25	A	293	256	0.91
26	A	210	184	0.94
27	A	125	109	1.26

Unscaled Zero Point Vibrational Energy (zpe) 23469.2 cm^-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 20462.8 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 MP2/STO-3G

A	B	C
0.38027	0.10576	0.09095

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

Geometric Data calculated at MP2/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	1.475	-0.352	-0.071
H5	0.581	1.879	-0.028
H6	0.084	0.927	1.421
H7	-1.854	1.431	-0.171
H8	-1.026	0.517	-1.463
H9	-2.789	-0.917	-0.355
H10	-1.164	-1.601	-0.043
H11	-2.009	-0.681	1.239

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5629	2.6035	1.8381	1.1087	1.1087	2.1655	2.1892	3.5529	2.8672	2.8601
C2	1.5629		1.5577	2.8261	2.2150	2.2184	1.1075	1.1061	2.1973	2.2019	2.2040
C3	2.6035	1.5577		3.3301	3.5618	2.8351	2.1958	2.1979	1.1030	1.1027	1.1033
Cl4	1.8381	2.8261	3.3301		2.4039	2.4072	3.7777	2.9911	4.3100	2.9190	3.7359
H5	1.1087	2.2150	3.5618	2.4039		1.8039	2.4804	2.5489	4.3914	3.8930	3.8559
H6	1.1087	2.2184	2.8351	2.4072	1.8039		2.5589	3.1178	3.8485	3.1769	2.6460
H7	2.1655	1.1075	2.1958	3.7777	2.4804	2.5589		1.7863	2.5343	3.1122	2.5441
H8	2.1892	1.1061	2.1979	2.9911	2.5489	3.1178	1.7863		2.5287	2.5537	3.1147
H9	3.5529	2.1973	1.1030	4.3100	4.3914	3.8485	2.5343	2.5287		1.7901	1.7896
H10	2.8672	2.2019	1.1027	2.9190	3.8930	3.1769	3.1122	2.5537	1.7901		1.7898
H11	2.8601	2.2040	1.1033	3.7359	3.8559	2.6460	2.5441	3.1147	1.7896	1.7898

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	113.085		C1	C2	H7	107.141
C1	C2	H8	109.015		C2	C1	Cl4	112.142
C2	C1	H5	110.871		C2	C1	H6	111.129
C2	C3	H9	110.171		C2	C3	H10	110.549
C2	C3	H11	110.680		C3	C2	H7	109.790
C3	C2	H8	110.036		Cl4	C1	H5	106.691
Cl4	C1	H6	106.928		H5	C1	H6	108.878
H7	C2	H8	107.591		H9	C3	H10	108.504
H9	C3	H11	108.417		H10	C3	H11	108.452

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability