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

Energy calculated at MP2/CEP-31G*

	hartrees
Energy at 0K	-35.732822
Energy at 298.15K	-35.740506
Nuclear repulsion energy	69.663502

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-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'	3184	3023	34.05
2	A'	3130	2972	40.46
3	A'	3116	2958	11.17
4	A'	3084	2928	29.61
5	A'	1534	1456	6.85
6	A'	1520	1444	0.50
7	A'	1518	1441	2.25
8	A'	1448	1375	1.41
9	A'	1410	1339	17.41
10	A'	1315	1249	22.81
11	A'	1148	1090	0.87
12	A'	1077	1023	1.89
13	A'	930	883	14.63
14	A'	782	742	31.69
15	A'	369	350	2.60
16	A'	236	224	2.15
17	A"	3212	3050	43.74
18	A"	3188	3026	32.02
19	A"	3170	3009	3.89
20	A"	1528	1451	9.79
21	A"	1347	1279	0.17
22	A"	1271	1206	0.29
23	A"	1124	1067	1.43
24	A"	888	843	0.12
25	A"	764	725	4.51
26	A"	238	226	0.01
27	A"	125	119	1.47

Unscaled Zero Point Vibrational Energy (zpe) 21327.8 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 20248.7 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/CEP-31G*

A	B	C
0.84466	0.07793	0.07440

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

Geometric Data calculated at MP2/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.592	0.000
C2	0.903	-0.652	0.000
C3	2.392	-0.236	0.000
Cl4	-1.751	0.134	0.000
H5	0.167	1.208	0.899
H6	0.167	1.208	-0.899
H7	0.675	-1.263	-0.891
H8	0.675	-1.263	0.891
H9	3.042	-1.128	0.000
H10	2.637	0.365	-0.895
H11	2.637	0.365	0.895

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5362	2.5314	1.8100	1.1024	1.1024	2.1657	2.1657	3.4949	2.7941	2.7941
C2	1.5362		1.5468	2.7677	2.1924	2.1924	1.1042	1.1042	2.1923	2.2009	2.2009
C3	2.5314	1.5468		4.1601	2.8008	2.8008	2.1902	2.1902	1.1042	1.1054	1.1054
Cl4	1.8100	2.7677	4.1601		2.3749	2.3749	2.9386	2.9386	4.9571	4.4848	4.4848
H5	1.1024	2.1924	2.8008	2.3749		1.7971	3.0932	2.5231	3.8124	3.1668	2.6101
H6	1.1024	2.1924	2.8008	2.3749	1.7971		2.5231	3.0932	3.8124	2.6101	3.1668
H7	2.1657	1.1042	2.1902	2.9386	3.0932	2.5231		1.7815	2.5326	2.5498	3.1128
H8	2.1657	1.1042	2.1902	2.9386	2.5231	3.0932	1.7815		2.5326	3.1128	2.5498
H9	3.4949	2.1923	1.1042	4.9571	3.8124	3.8124	2.5326	2.5326		1.7876	1.7876
H10	2.7941	2.2009	1.1054	4.4848	3.1668	2.6101	2.5498	3.1128	1.7876		1.7894
H11	2.7941	2.2009	1.1054	4.4848	2.6101	3.1668	3.1128	2.5498	1.7876	1.7894

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	110.385		C1	C2	H7	109.116
C1	C2	H8	109.116		C2	C1	Cl4	111.343
C2	C1	H5	111.317		C2	C1	H6	111.317
C2	C3	H9	110.472		C2	C3	H10	111.078
C2	C3	H11	111.078		C3	C2	H7	110.307
C3	C2	H8	110.307		Cl4	C1	H5	106.729
Cl4	C1	H6	106.729		H5	C1	H6	109.191
H7	C2	H8	107.551		H9	C3	H10	108.007
H9	C3	H11	108.007		H10	C3	H11	108.078

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/CEP-31G*

	hartrees
Energy at 0K	-35.732394
Energy at 298.15K	-35.740181
Nuclear repulsion energy	70.762164

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-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	3048	24.65
2	A	3199	3037	30.01
3	A	3183	3022	44.33
4	A	3163	3003	10.57
5	A	3129	2971	32.44
6	A	3094	2937	21.47
7	A	3090	2933	35.36
8	A	1534	1456	7.42
9	A	1527	1450	6.95
10	A	1511	1434	3.66
11	A	1504	1428	5.08
12	A	1451	1378	5.98
13	A	1406	1335	1.54
14	A	1371	1302	35.93
15	A	1310	1244	2.02
16	A	1260	1196	0.79
17	A	1138	1080	0.78
18	A	1113	1057	1.88
19	A	1075	1021	2.25
20	A	923	877	9.07
21	A	888	843	4.63
22	A	812	771	20.47
23	A	696	661	13.59
24	A	427	405	1.07
25	A	299	284	0.62
26	A	222	211	0.92
27	A	132	125	0.97

Unscaled Zero Point Vibrational Energy (zpe) 21333.6 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 20254.2 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/CEP-31G*

A	B	C
0.38712	0.10869	0.09339

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

Geometric Data calculated at MP2/CEP-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.189	0.892	0.315
C2	-1.153	0.574	-0.365
C3	-1.806	-0.729	0.148
Cl4	1.452	-0.351	-0.070
H5	0.594	1.857	-0.028
H6	0.089	0.905	1.413
H7	-1.822	1.432	-0.158
H8	-1.002	0.526	-1.458
H9	-2.790	-0.881	-0.331
H10	-1.172	-1.603	-0.077
H11	-1.959	-0.684	1.242

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5379	2.5759	1.8126	1.1017	1.1023	2.1358	2.1675	3.5263	2.8689	2.8208
C2	1.5379		1.5446	2.7793	2.1932	2.1938	1.1081	1.1043	2.1901	2.1956	2.1942
C3	2.5759	1.5446		3.2867	3.5321	2.8038	2.1823	2.1909	1.1045	1.1030	1.1057
Cl4	1.8126	2.7793	3.2867		2.3695	2.3737	3.7287	2.9525	4.2822	2.9072	3.6691
H5	1.1017	2.1932	3.5321	2.3695		1.7994	2.4560	2.5222	4.3629	3.8849	3.8192
H6	1.1023	2.1938	2.8038	2.3737	1.7994		2.5291	3.0946	3.8103	3.1784	2.5979
H7	2.1358	1.1081	2.1823	3.7287	2.4560	2.5291		1.7841	2.5133	3.1048	2.5411
H8	2.1675	1.1043	2.1909	2.9525	2.5222	3.0946	1.7841		2.5388	2.5435	3.1098
H9	3.5263	2.1901	1.1045	4.2822	4.3629	3.8103	2.5133	2.5388		1.7893	1.7900
H10	2.8689	2.1956	1.1030	2.9072	3.8849	3.1784	3.1048	2.5435	1.7893		1.7895
H11	2.8208	2.1942	1.1057	3.6691	3.8192	2.5979	2.5411	3.1098	1.7900	1.7895

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	113.364		C1	C2	H7	106.511
C1	C2	H8	109.130		C2	C1	Cl4	111.831
C2	C1	H5	111.301		C2	C1	H6	111.314
C2	C3	H9	110.420		C2	C3	H10	110.944
C2	C3	H11	110.678		C3	C2	H7	109.610
C3	C2	H8	110.499		Cl4	C1	H5	106.215
Cl4	C1	H6	106.483		H5	C1	H6	109.455
H7	C2	H8	107.492		H9	C3	H10	108.301
H9	C3	H11	108.165		H10	C3	H11	108.239

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability