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

Energy calculated at MP2/LANL2DZ

	hartrees
Energy at 0K	-132.644025
Energy at 298.15K	-132.651628
Nuclear repulsion energy	107.483729

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/LANL2DZ

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'	3128	3012	44.22
2	A'	3099	2984	33.74
3	A'	3058	2945	16.34
4	A'	3019	2908	34.60
5	A'	1545	1488	8.92
6	A'	1534	1477	2.13
7	A'	1522	1466	1.39
8	A'	1460	1406	8.59
9	A'	1414	1362	6.96
10	A'	1338	1288	19.78
11	A'	1142	1100	1.41
12	A'	1046	1007	2.75
13	A'	913	879	12.41
14	A'	700	675	26.89
15	A'	350	337	3.28
16	A'	230	221	2.66
17	A"	3186	3068	31.85
18	A"	3128	3013	55.24
19	A"	3107	2992	2.44
20	A"	1540	1483	10.36
21	A"	1341	1292	0.23
22	A"	1283	1236	0.12
23	A"	1111	1070	0.74
24	A"	901	867	0.17
25	A"	786	757	4.92
26	A"	229	220	0.02
27	A"	115	111	1.62

Unscaled Zero Point Vibrational Energy (zpe) 21112.2 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 20333.2 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/LANL2DZ

A	B	C
0.82881	0.07430	0.07098

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

Geometric Data calculated at MP2/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.613	0.000
C2	0.963	-0.597	0.000
C3	2.451	-0.116	0.000
Cl4	-1.807	0.034	0.000
H5	0.111	1.230	0.904
H6	0.111	1.230	-0.904
H7	0.768	-1.221	-0.891
H8	0.768	-1.221	0.891
H9	3.134	-0.983	0.000
H10	2.670	0.494	-0.896
H11	2.670	0.494	0.896

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5461	2.5568	1.8970	1.0999	1.0999	2.1783	2.1783	3.5173	2.8191	2.8191
C2	1.5461		1.5637	2.8405	2.2092	2.2092	1.1050	1.1050	2.2057	2.2155	2.2155
C3	2.5568	1.5637		4.2600	2.8468	2.8468	2.2013	2.2013	1.1043	1.1057	1.1057
Cl4	1.8970	2.8405	4.2600		2.4335	2.4335	2.9996	2.9996	5.0448	4.5888	4.5888
H5	1.0999	2.2092	2.8468	2.4335		1.8074	3.1078	2.5370	3.8546	3.2143	2.6635
H6	1.0999	2.2092	2.8468	2.4335	1.8074		2.5370	3.1078	3.8546	2.6635	3.2143
H7	2.1783	1.1050	2.2013	2.9996	3.1078	2.5370		1.7827	2.5399	2.5609	3.1228
H8	2.1783	1.1050	2.2013	2.9996	2.5370	3.1078	1.7827		2.5399	3.1228	2.5609
H9	3.5173	2.2057	1.1043	5.0448	3.8546	3.8546	2.5399	2.5399		1.7888	1.7888
H10	2.8191	2.2155	1.1057	4.5888	3.2143	2.6635	2.5609	3.1228	1.7888		1.7914
H11	2.8191	2.2155	1.1057	4.5888	2.6635	3.2143	3.1228	2.5609	1.7888	1.7914

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	110.600		C1	C2	H7	109.367
C1	C2	H8	109.367		C2	C1	Cl4	110.762
C2	C1	H5	112.113		C2	C1	H6	112.113
C2	C3	H9	110.337		C2	C3	H10	111.022
C2	C3	H11	111.022		C3	C2	H7	109.957
C3	C2	H8	109.957		Cl4	C1	H5	105.476
Cl4	C1	H6	105.476		H5	C1	H6	110.493
H7	C2	H8	107.534		H9	C3	H10	108.073
H9	C3	H11	108.073		H10	C3	H11	108.203

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/LANL2DZ

	hartrees
Energy at 0K	-132.643732
Energy at 298.15K	-132.651449
Nuclear repulsion energy	108.913980

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/LANL2DZ

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	3186	3068	23.67
2	A	3141	3025	33.54
3	A	3124	3008	59.55
4	A	3103	2989	32.68
5	A	3093	2979	7.27
6	A	3030	2918	22.76
7	A	3024	2912	40.02
8	A	1548	1491	8.27
9	A	1538	1482	9.46
10	A	1513	1457	1.55
11	A	1510	1455	6.84
12	A	1461	1407	8.94
13	A	1422	1369	2.73
14	A	1379	1328	28.39
15	A	1308	1260	1.27
16	A	1259	1213	0.49
17	A	1134	1092	0.29
18	A	1102	1061	0.83
19	A	1077	1037	2.64
20	A	924	890	5.12
21	A	872	840	8.28
22	A	818	788	13.16
23	A	622	599	15.95
24	A	420	404	1.71
25	A	294	283	0.98
26	A	213	205	1.38
27	A	125	121	1.17

Unscaled Zero Point Vibrational Energy (zpe) 21119.0 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 20339.7 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/LANL2DZ

A	B	C
0.37515	0.10363	0.08921

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

Geometric Data calculated at MP2/LANL2DZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.148	0.927	0.322
C2	-1.183	0.564	-0.378
C3	-1.834	-0.750	0.153
Cl4	1.500	-0.349	-0.068
H5	0.553	1.886	-0.030
H6	0.052	0.924	1.419
H7	-1.877	1.413	-0.208
H8	-1.012	0.489	-1.468
H9	-2.796	-0.936	-0.357
H10	-1.173	-1.615	-0.023
H11	-2.030	-0.677	1.239

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5471	2.6010	1.8996	1.0994	1.1002	2.1485	2.1778	3.5487	2.8854	2.8556
C2	1.5471		1.5595	2.8510	2.2097	2.2100	1.1093	1.1055	2.2023	2.2080	2.2079
C3	2.6010	1.5595		3.3652	3.5606	2.8213	2.1928	2.1998	1.1045	1.1032	1.1060
Cl4	1.8996	2.8510	3.3652		2.4273	2.4344	3.8112	2.9958	4.3450	2.9583	3.7783
H5	1.0994	2.2097	3.5606	2.4273		1.8096	2.4820	2.5434	4.3912	3.9036	3.8539
H6	1.1002	2.2100	2.8213	2.4344	1.8096		2.5701	3.1072	3.8370	3.1668	2.6326
H7	2.1485	1.1093	2.1928	3.8112	2.4820	2.5701		1.7853	2.5263	3.1141	2.5469
H8	2.1778	1.1055	2.1998	2.9958	2.5434	3.1072	1.7853		2.5387	2.5579	3.1187
H9	3.5487	2.2023	1.1045	4.3450	4.3912	3.8370	2.5263	2.5387		1.7902	1.7896
H10	2.8854	2.2080	1.1032	2.9583	3.9036	3.1668	3.1141	2.5579	1.7902		1.7910
H11	2.8556	2.2079	1.1060	3.7783	3.8539	2.6326	2.5469	3.1187	1.7896	1.7910

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	113.707		C1	C2	H7	106.799
C1	C2	H8	109.244		C2	C1	Cl4	111.209
C2	C1	H5	112.118		C2	C1	H6	112.092
C2	C3	H9	110.354		C2	C3	H10	110.878
C2	C3	H11	110.705		C3	C2	H7	109.335
C3	C2	H8	110.096		Cl4	C1	H5	104.911
Cl4	C1	H6	105.365		H5	C1	H6	110.706
H7	C2	H8	107.426		H9	C3	H10	108.367
H9	C3	H11	108.116		H10	C3	H11	108.331

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability