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

Energy calculated at CCD/6-31G

	hartrees
Energy at 0K	-577.461219
Energy at 298.15K	-577.468854
Nuclear repulsion energy	154.532491

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 CCD/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'	3100	2975	40.54
2	A'	3095	2970	10.22
3	A'	3037	2914	11.73
4	A'	3018	2895	24.24
5	A'	1564	1501	7.39
6	A'	1550	1488	2.34
7	A'	1539	1477	2.00
8	A'	1475	1416	5.25
9	A'	1423	1365	5.76
10	A'	1326	1272	27.35
11	A'	1150	1103	0.95
12	A'	1056	1013	3.51
13	A'	924	887	9.55
14	A'	702	673	30.90
15	A'	354	340	3.36
16	A'	233	224	2.64
17	A"	3165	3036	17.09
18	A"	3095	2969	45.90
19	A"	3071	2947	0.06
20	A"	1553	1490	8.07
21	A"	1355	1300	0.05
22	A"	1294	1241	0.25
23	A"	1114	1069	1.19
24	A"	900	864	0.08
25	A"	771	740	3.34
26	A"	235	225	0.03
27	A"	115	110	1.89

Unscaled Zero Point Vibrational Energy (zpe) 21106.9 cm^-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 20252.0 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 CCD/6-31G

A	B	C
0.83903	0.07460	0.07130

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

Geometric Data calculated at CCD/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.609	0.000
C2	0.969	-0.579	0.000
C3	2.443	-0.096	0.000
Cl4	-1.805	0.017	0.000
H5	0.100	1.229	0.899
H6	0.100	1.229	-0.899
H7	0.778	-1.207	-0.886
H8	0.778	-1.207	0.886
H9	3.131	-0.957	0.000
H10	2.661	0.514	-0.893
H11	2.661	0.514	0.893

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5335	2.5431	1.8996	1.0965	1.0965	2.1652	2.1652	3.5006	2.8082	2.8082
C2	1.5335		1.5512	2.8372	2.1987	2.1987	1.1028	1.1028	2.1942	2.2031	2.2031
C3	2.5431	1.5512		4.2496	2.8385	2.8385	2.1894	2.1894	1.1017	1.1032	1.1032
Cl4	1.8996	2.8372	4.2496		2.4300	2.4300	2.9918	2.9918	5.0305	4.5809	4.5809
H5	1.0965	2.1987	2.8385	2.4300		1.7979	3.0953	2.5285	3.8438	3.2066	2.6590
H6	1.0965	2.1987	2.8385	2.4300	1.7979		2.5285	3.0953	3.8438	2.6590	3.2066
H7	2.1652	1.1028	2.1894	2.9918	3.0953	2.5285		1.7727	2.5267	2.5507	3.1101
H8	2.1652	1.1028	2.1894	2.9918	2.5285	3.0953	1.7727		2.5267	3.1101	2.5507
H9	3.5006	2.1942	1.1017	5.0305	3.8438	3.8438	2.5267	2.5267		1.7839	1.7839
H10	2.8082	2.2031	1.1032	4.5809	3.2066	2.6590	2.5507	3.1101	1.7839		1.7863
H11	2.8082	2.2031	1.1032	4.5809	2.6590	3.2066	3.1101	2.5507	1.7839	1.7863

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	111.054		C1	C2	H7	109.344
C1	C2	H8	109.344		C2	C1	Cl4	111.018
C2	C1	H5	112.376		C2	C1	H6	112.376
C2	C3	H9	110.455		C2	C3	H10	111.064
C2	C3	H11	111.064		C3	C2	H7	110.015
C3	C2	H8	110.015		Cl4	C1	H5	105.230
Cl4	C1	H6	105.230		H5	C1	H6	110.140
H7	C2	H8	106.976		H9	C3	H10	108.011
H9	C3	H11	108.011		H10	C3	H11	108.116

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/6-31G

	hartrees
Energy at 0K	-577.460897
Energy at 298.15K	-577.468647
Nuclear repulsion energy	158.408786

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 CCD/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	3166	3038	13.16
2	A	3113	2987	25.48
3	A	3098	2973	35.94
4	A	3094	2968	23.32
5	A	3059	2935	7.20
6	A	3023	2900	19.91
7	A	3004	2882	22.46
8	A	1561	1498	7.48
9	A	1553	1490	6.33
10	A	1540	1477	3.31
11	A	1533	1471	4.53
12	A	1477	1417	6.01
13	A	1433	1375	2.17
14	A	1373	1317	31.50
15	A	1319	1266	5.49
16	A	1268	1216	0.14
17	A	1140	1093	0.38
18	A	1108	1063	0.79
19	A	1083	1040	2.88
20	A	924	887	5.24
21	A	875	840	6.20
22	A	815	782	12.34
23	A	615	590	20.05
24	A	425	407	1.75
25	A	293	281	0.80
26	A	217	208	1.20
27	A	131	126	1.16

Unscaled Zero Point Vibrational Energy (zpe) 21118.7 cm^-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 20263.4 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 CCD/6-31G

A	B	C
0.38013	0.10342	0.08917

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

Geometric Data calculated at CCD/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.137	0.922	0.317
C2	-1.184	0.556	-0.372
C3	-1.833	-0.747	0.151
Cl4	1.505	-0.345	-0.066
H5	0.539	1.879	-0.035
H6	0.051	0.924	1.410
H7	-1.874	1.406	-0.205
H8	-1.021	0.488	-1.461
H9	-2.796	-0.926	-0.354
H10	-1.180	-1.614	-0.034
H11	-2.023	-0.683	1.236

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5339	2.5875	1.9038	1.0958	1.0968	2.1330	2.1650	3.5311	2.8790	2.8434
C2	1.5339		1.5470	2.8529	2.1978	2.1989	1.1072	1.1032	2.1901	2.1962	2.1963
C3	2.5875	1.5470		3.3699	3.5435	2.8158	2.1825	2.1870	1.1019	1.1008	1.1036
Cl4	1.9038	2.8529	3.3699		2.4249	2.4305	3.8085	3.0032	4.3502	2.9706	3.7762
H5	1.0958	2.1978	3.5435	2.4249		1.7994	2.4644	2.5293	4.3693	3.8927	3.8391
H6	1.0968	2.1989	2.8158	2.4305	1.7994		2.5580	3.0950	3.8265	3.1691	2.6292
H7	2.1330	1.1072	2.1825	3.8085	2.4644	2.5580		1.7743	2.5123	3.1031	2.5417
H8	2.1650	1.1032	2.1870	3.0032	2.5293	3.0950	1.7743		2.5252	2.5455	3.1061
H9	3.5311	2.1901	1.1019	4.3502	4.3693	3.8265	2.5123	2.5252		1.7851	1.7851
H10	2.8790	2.1962	1.1008	2.9706	3.8927	3.1691	3.1031	2.5455	1.7851		1.7861
H11	2.8434	2.1963	1.1036	3.7762	3.8391	2.6292	2.5417	3.1061	1.7851	1.7861

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	114.249		C1	C2	H7	106.611
C1	C2	H8	109.276		C2	C1	Cl4	111.722
C2	C1	H5	112.323		C2	C1	H6	112.346
C2	C3	H9	110.410		C2	C3	H10	110.959
C2	C3	H11	110.799		C3	C2	H7	109.516
C3	C2	H8	110.094		Cl4	C1	H5	104.646
Cl4	C1	H6	104.985		H5	C1	H6	110.311
H7	C2	H8	106.782		H9	C3	H10	108.265
H9	C3	H11	108.074		H10	C3	H11	108.234

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability