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

Energy calculated at MP2=FULL/6-31G

	hartrees
Energy at 0K	-577.424070
Energy at 298.15K	-577.431738
Nuclear repulsion energy	154.822792

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/6-31G

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	2994	31.21
2	A'	3134	2978	16.90
3	A'	3080	2927	11.52
4	A'	3060	2907	23.55
5	A'	1581	1502	7.36
6	A'	1569	1491	2.13
7	A'	1556	1478	1.98
8	A'	1488	1414	5.06
9	A'	1431	1360	5.99
10	A'	1337	1271	29.75
11	A'	1161	1103	0.98
12	A'	1064	1011	4.25
13	A'	933	886	11.03
14	A'	703	668	34.94
15	A'	356	338	3.97
16	A'	234	222	2.71
17	A"	3211	3051	15.85
18	A"	3147	2990	42.70
19	A"	3123	2967	0.27
20	A"	1573	1494	8.35
21	A"	1370	1302	0.05
22	A"	1308	1243	0.26
23	A"	1124	1068	1.29
24	A"	909	863	0.08
25	A"	781	742	3.69
26	A"	240	228	0.03
27	A"	118	112	1.86

Unscaled Zero Point Vibrational Energy (zpe) 21371.4 cm^-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 20304.9 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 MP2=FULL/6-31G

A	B	C
0.84391	0.07482	0.07152

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

Geometric Data calculated at MP2=FULL/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.607	0.000
C2	0.971	-0.575	0.000
C3	2.439	-0.085	0.000
Cl4	-1.803	0.010	0.000
H5	0.096	1.224	0.897
H6	0.096	1.224	-0.897
H7	0.783	-1.201	-0.884
H8	0.783	-1.201	0.884
H9	3.128	-0.940	0.000
H10	2.652	0.523	-0.890
H11	2.652	0.523	0.890

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5293	2.5353	1.8990	1.0932	1.0932	2.1591	2.1591	3.4897	2.7989	2.7989
C2	1.5293		1.5480	2.8346	2.1926	2.1926	1.0991	1.0991	2.1883	2.1971	2.1971
C3	2.5353	1.5480		4.2430	2.8299	2.8299	2.1838	2.1838	1.0980	1.0993	1.0993
Cl4	1.8990	2.8346	4.2430		2.4260	2.4260	2.9891	2.9891	5.0219	4.5721	4.5721
H5	1.0932	2.1926	2.8299	2.4260		1.7936	3.0863	2.5209	3.8317	3.1965	2.6503
H6	1.0932	2.1926	2.8299	2.4260	1.7936		2.5209	3.0863	3.8317	2.6503	3.1965
H7	2.1591	1.0991	2.1838	2.9891	3.0863	2.5209		1.7676	2.5199	2.5432	3.1008
H8	2.1591	1.0991	2.1838	2.9891	2.5209	3.0863	1.7676		2.5199	3.1008	2.5432
H9	3.4897	2.1883	1.0980	5.0219	3.8317	3.8317	2.5199	2.5199		1.7778	1.7778
H10	2.7989	2.1971	1.0993	4.5721	3.1965	2.6503	2.5432	3.1008	1.7778		1.7805
H11	2.7989	2.1971	1.0993	4.5721	2.6503	3.1965	3.1008	2.5432	1.7778	1.7805

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	110.943		C1	C2	H7	109.370
C1	C2	H8	109.370		C2	C1	Cl4	111.091
C2	C1	H5	112.385		C2	C1	H6	112.385
C2	C3	H9	110.429		C2	C3	H10	111.049
C2	C3	H11	111.049		C3	C2	H7	110.012
C3	C2	H8	110.012		Cl4	C1	H5	105.135
Cl4	C1	H6	105.135		H5	C1	H6	110.227
H7	C2	H8	107.050		H9	C3	H10	108.018
H9	C3	H11	108.018		H10	C3	H11	108.161

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/6-31G

	hartrees
Energy at 0K	-577.423702
Energy at 298.15K	-577.431489
Nuclear repulsion energy	158.771674

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/6-31G

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	3211	3051	11.96
2	A	3165	3007	21.98
3	A	3146	2989	42.53
4	A	3135	2979	15.94
5	A	3108	2953	6.27
6	A	3065	2912	19.75
7	A	3048	2896	21.01
8	A	1581	1502	7.52
9	A	1572	1494	6.43
10	A	1555	1477	3.58
11	A	1550	1472	4.54
12	A	1490	1415	5.84
13	A	1442	1370	2.50
14	A	1386	1316	33.60
15	A	1332	1265	6.36
16	A	1281	1217	0.10
17	A	1149	1092	0.49
18	A	1118	1062	0.82
19	A	1094	1039	3.29
20	A	933	887	5.76
21	A	884	840	7.00
22	A	822	781	13.65
23	A	617	587	22.76
24	A	428	407	1.92
25	A	297	282	0.82
26	A	221	210	1.31
27	A	135	128	1.15

Unscaled Zero Point Vibrational Energy (zpe) 21381.2 cm^-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 20314.2 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/6-31G

A	B	C
0.38102	0.10402	0.08959

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

Geometric Data calculated at MP2=FULL/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.134	0.923	0.315
C2	-1.184	0.555	-0.370
C3	-1.825	-0.749	0.150
Cl4	1.502	-0.344	-0.066
H5	0.535	1.875	-0.039
H6	0.049	0.926	1.405
H7	-1.873	1.400	-0.198
H8	-1.024	0.491	-1.456
H9	-2.785	-0.931	-0.352
H10	-1.170	-1.608	-0.037
H11	-2.012	-0.687	1.232

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5300	2.5805	1.9025	1.0926	1.0936	2.1258	2.1590	3.5213	2.8690	2.8350
C2	1.5300		1.5433	2.8486	2.1928	2.1928	1.1036	1.0996	2.1845	2.1891	2.1896
C3	2.5805	1.5433		3.3587	3.5346	2.8094	2.1771	2.1813	1.0981	1.0970	1.0996
Cl4	1.9025	2.8486	3.3587		2.4206	2.4263	3.8010	3.0011	4.3363	2.9565	3.7617
H5	1.0926	2.1928	3.5346	2.4206		1.7949	2.4600	2.5210	4.3586	3.8789	3.8300
H6	1.0936	2.1928	2.8094	2.4263	1.7949		2.5472	3.0862	3.8165	3.1609	2.6229
H7	2.1258	1.1036	2.1771	3.8010	2.4600	2.5472		1.7692	2.5076	3.0935	2.5335
H8	2.1590	1.0996	2.1813	3.0011	2.5210	3.0862	1.7692		2.5185	2.5379	3.0965
H9	3.5213	2.1845	1.0981	4.3363	4.3586	3.8165	2.5076	2.5185		1.7790	1.7790
H10	2.8690	2.1891	1.0970	2.9565	3.8789	3.1609	3.0935	2.5379	1.7790		1.7802
H11	2.8350	2.1896	1.0996	3.7617	3.8300	2.6229	2.5335	3.0965	1.7790	1.7802

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	114.209		C1	C2	H7	106.521
C1	C2	H8	109.290		C2	C1	Cl4	111.716
C2	C1	H5	112.401		C2	C1	H6	112.334
C2	C3	H9	110.451		C2	C3	H10	110.885
C2	C3	H11	110.767		C3	C2	H7	109.557
C3	C2	H8	110.116		Cl4	C1	H5	104.570
Cl4	C1	H6	104.920		H5	C1	H6	110.380
H7	C2	H8	106.839		H9	C3	H10	108.279
H9	C3	H11	108.085		H10	C3	H11	108.277

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability