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

Energy calculated at MP2/CEP-121G*

	hartrees
Energy at 0K	-35.779383
Energy at 298.15K	-35.787076
Nuclear repulsion energy	69.991876

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/CEP-121G*

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'	3165	3015	30.96
2	A'	3111	2964	33.37
3	A'	3092	2946	10.05
4	A'	3063	2919	26.28
5	A'	1545	1472	8.06
6	A'	1529	1457	0.34
7	A'	1525	1453	1.88
8	A'	1449	1381	2.76
9	A'	1412	1345	14.96
10	A'	1318	1256	22.65
11	A'	1140	1086	0.52
12	A'	1069	1018	1.46
13	A'	923	879	13.81
14	A'	780	743	32.46
15	A'	370	353	2.44
16	A'	239	227	2.40
17	A"	3190	3040	31.72
18	A"	3162	3013	31.05
19	A"	3143	2995	0.58
20	A"	1538	1465	9.48
21	A"	1343	1280	0.00
22	A"	1273	1213	0.86
23	A"	1125	1072	1.14
24	A"	883	842	0.07
25	A"	757	721	2.32
26	A"	238	227	0.01
27	A"	121	115	1.58

Unscaled Zero Point Vibrational Energy (zpe) 21250.9 cm^-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 20247.9 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/CEP-121G*

A	B	C
0.85581	0.07836	0.07482

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

Geometric Data calculated at MP2/CEP-121G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.594	0.000
C2	0.902	-0.640	0.000
C3	2.387	-0.233	0.000
Cl4	-1.747	0.127	0.000
H5	0.162	1.205	0.892
H6	0.162	1.205	-0.892
H7	0.675	-1.247	-0.883
H8	0.675	-1.247	0.883
H9	3.029	-1.119	0.000
H10	2.633	0.361	-0.887
H11	2.633	0.361	0.887

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5286	2.5258	1.8086	1.0934	1.0934	2.1506	2.1506	3.4798	2.7881	2.7881
C2	1.5286		1.5393	2.7585	2.1791	2.1791	1.0956	1.0956	2.1798	2.1875	2.1875
C3	2.5258	1.5393		4.1497	2.7952	2.7952	2.1769	2.1769	1.0947	1.0959	1.0959
Cl4	1.8086	2.7585	4.1497		2.3669	2.3669	2.9218	2.9218	4.9361	4.4753	4.4753
H5	1.0934	2.1791	2.7952	2.3669		1.7842	3.0706	2.5053	3.7971	3.1599	2.6111
H6	1.0934	2.1791	2.7952	2.3669	1.7842		2.5053	3.0706	3.7971	2.6111	3.1599
H7	2.1506	1.0956	2.1769	2.9218	3.0706	2.5053		1.7665	2.5172	2.5337	3.0911
H8	2.1506	1.0956	2.1769	2.9218	2.5053	3.0706	1.7665		2.5172	3.0911	2.5337
H9	3.4798	2.1798	1.0947	4.9361	3.7971	3.7971	2.5172	2.5172		1.7710	1.7710
H10	2.7881	2.1875	1.0959	4.4753	3.1599	2.6111	2.5337	3.0911	1.7710		1.7749
H11	2.7881	2.1875	1.0959	4.4753	2.6111	3.1599	3.0911	2.5337	1.7710	1.7749

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	110.831		C1	C2	H7	108.956
C1	C2	H8	108.956		C2	C1	Cl4	111.223
C2	C1	H5	111.336		C2	C1	H6	111.336
C2	C3	H9	110.566		C2	C3	H10	111.101
C2	C3	H11	111.101		C3	C2	H7	110.282
C3	C2	H8	110.282		Cl4	C1	H5	106.692
Cl4	C1	H6	106.692		H5	C1	H6	109.347
H7	C2	H8	107.454		H9	C3	H10	107.895
H9	C3	H11	107.895		H10	C3	H11	108.153

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/CEP-121G*

	hartrees
Energy at 0K	-35.779578
Energy at 298.15K	-35.787392
Nuclear repulsion energy	71.138006

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/CEP-121G*

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	3189	3038	18.95
2	A	3181	3031	23.23
3	A	3161	3012	40.21
4	A	3134	2987	13.73
5	A	3111	2964	22.52
6	A	3070	2925	15.13
7	A	3067	2922	34.62
8	A	1545	1472	8.89
9	A	1538	1465	6.34
10	A	1519	1448	4.00
11	A	1515	1443	4.97
12	A	1454	1385	7.21
13	A	1407	1341	0.93
14	A	1371	1307	35.90
15	A	1307	1246	2.23
16	A	1259	1200	0.88
17	A	1136	1082	0.52
18	A	1111	1058	1.22
19	A	1069	1018	2.75
20	A	916	873	7.92
21	A	883	842	4.21
22	A	807	769	17.13
23	A	694	661	14.47
24	A	431	410	1.42
25	A	302	288	0.48
26	A	227	216	1.15
27	A	132	125	0.84

Unscaled Zero Point Vibrational Energy (zpe) 21267.8 cm^-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 20263.9 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/CEP-121G*

A	B	C
0.38974	0.10978	0.09420

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

Geometric Data calculated at MP2/CEP-121G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.186	0.894	0.312
C2	-1.148	0.569	-0.363
C3	-1.796	-0.727	0.147
Cl4	1.446	-0.350	-0.069
H5	0.586	1.850	-0.033
H6	0.085	0.913	1.401
H7	-1.816	1.420	-0.166
H8	-0.994	0.516	-1.447
H9	-2.772	-0.880	-0.324
H10	-1.169	-1.594	-0.077
H11	-1.946	-0.683	1.232

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5294	2.5655	1.8112	1.0926	1.0938	2.1237	2.1512	3.5070	2.8591	2.8070
C2	1.5294		1.5364	2.7672	2.1807	2.1794	1.0992	1.0960	2.1769	2.1819	2.1796
C3	2.5655	1.5364		3.2705	3.5140	2.7927	2.1698	2.1749	1.0948	1.0932	1.0963
Cl4	1.8112	2.7672	3.2705		2.3630	2.3676	3.7119	2.9330	4.2585	2.8949	3.6480
H5	1.0926	2.1807	3.5140	2.3630		1.7850	2.4432	2.5048	4.3374	3.8656	3.7988
H6	1.0938	2.1794	2.7927	2.3676	1.7850		2.5153	3.0711	3.7886	3.1683	2.5888
H7	2.1237	1.0992	2.1698	3.7119	2.4432	2.5153		1.7694	2.4955	3.0836	2.5290
H8	2.1512	1.0960	2.1749	2.9330	2.5048	3.0711	1.7694		2.5240	2.5221	3.0860
H9	3.5070	2.1769	1.0948	4.2585	4.3374	3.7886	2.4955	2.5240		1.7727	1.7730
H10	2.8591	2.1819	1.0932	2.8949	3.8656	3.1683	3.0836	2.5221	1.7727		1.7742
H11	2.8070	2.1796	1.0963	3.6480	3.7988	2.5888	2.5290	3.0860	1.7730	1.7742

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	113.609		C1	C2	H7	106.640
C1	C2	H8	108.923		C2	C1	Cl4	111.583
C2	C1	H5	111.457		C2	C1	H6	111.279
C2	C3	H9	110.532		C2	C3	H10	111.025
C2	C3	H11	110.650		C3	C2	H7	109.709
C3	C2	H8	110.303		Cl4	C1	H5	106.280
Cl4	C1	H6	106.548		H5	C1	H6	109.454
H7	C2	H8	107.418		H9	C3	H10	108.236
H9	C3	H11	108.040		H10	C3	H11	108.255

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability