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

Energy calculated at MP2/CEP-121G

	hartrees
Energy at 0K	-35.479867
Energy at 298.15K	-35.487464
Nuclear repulsion energy	68.590614

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'	3076	3003	45.70
2	A'	3041	2968	31.27
3	A'	3002	2930	16.35
4	A'	2965	2894	36.76
5	A'	1534	1497	7.48
6	A'	1514	1478	1.75
7	A'	1501	1465	0.82
8	A'	1451	1416	5.55
9	A'	1405	1371	8.05
10	A'	1324	1292	28.78
11	A'	1132	1105	0.74
12	A'	1044	1019	2.53
13	A'	904	882	11.13
14	A'	700	683	32.94
15	A'	348	340	3.28
16	A'	224	219	3.02
17	A"	3136	3061	30.83
18	A"	3076	3002	55.29
19	A"	3053	2980	2.31
20	A"	1524	1488	8.52
21	A"	1325	1294	0.07
22	A"	1270	1240	0.75
23	A"	1102	1075	1.31
24	A"	879	858	0.10
25	A"	756	738	2.25
26	A"	224	218	0.02
27	A"	111	109	1.81

Unscaled Zero Point Vibrational Energy (zpe) 20811.0 cm^-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 20311.5 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
0.82928	0.07399	0.07070

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	0.616	0.000
C2	0.966	-0.595	0.000
C3	2.456	-0.119	0.000
Cl4	-1.810	0.033	0.000
H5	0.107	1.230	0.904
H6	0.107	1.230	-0.904
H7	0.768	-1.215	-0.890
H8	0.768	-1.215	0.890
H9	3.135	-0.988	0.000
H10	2.678	0.488	-0.895
H11	2.678	0.488	0.895

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5488	2.5642	1.9017	1.0984	1.0984	2.1764	2.1764	3.5217	2.8266	2.8266
C2	1.5488		1.5649	2.8460	2.2104	2.2104	1.1031	1.1031	2.2050	2.2150	2.2150
C3	2.5642	1.5649		4.2695	2.8563	2.8563	2.2011	2.2011	1.1024	1.1040	1.1040
Cl4	1.9017	2.8460	4.2695		2.4345	2.4345	2.9999	2.9999	5.0498	4.5993	4.5993
H5	1.0984	2.2104	2.8563	2.4345		1.8086	3.1046	2.5334	3.8611	3.2246	2.6760
H6	1.0984	2.2104	2.8563	2.4345	1.8086		2.5334	3.1046	3.8611	2.6760	3.2246
H7	2.1764	1.1031	2.2011	2.9999	3.1046	2.5334		1.7806	2.5393	2.5593	3.1204
H8	2.1764	1.1031	2.2011	2.9999	2.5334	3.1046	1.7806		2.5393	3.1204	2.5593
H9	3.5217	2.2050	1.1024	5.0498	3.8611	3.8611	2.5393	2.5393		1.7856	1.7856
H10	2.8266	2.2150	1.1040	4.5993	3.2246	2.6760	2.5593	3.1204	1.7856		1.7898
H11	2.8266	2.2150	1.1040	4.5993	2.6760	3.2246	3.1204	2.5593	1.7856	1.7898

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	110.877		C1	C2	H7	109.160
C1	C2	H8	109.160		C2	C1	Cl4	110.722
C2	C1	H5	112.110		C2	C1	H6	112.110
C2	C3	H9	110.310		C2	C3	H10	111.003
C2	C3	H11	111.003		C3	C2	H7	109.971
C3	C2	H8	109.971		Cl4	C1	H5	105.318
Cl4	C1	H6	105.318		H5	C1	H6	110.836
H7	C2	H8	107.634		H9	C3	H10	108.053
H9	C3	H11	108.053		H10	C3	H11	108.310

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/CEP-121G

	hartrees
Energy at 0K	-35.479754
Energy at 298.15K	-35.487477
Nuclear repulsion energy	69.696711

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	3137	3062	21.94
2	A	3090	3016	35.90
3	A	3072	2999	62.76
4	A	3048	2975	24.34
5	A	3038	2965	9.51
6	A	2974	2903	18.07
7	A	2968	2897	45.98
8	A	1533	1497	7.63
9	A	1524	1487	7.94
10	A	1498	1462	1.81
11	A	1494	1458	4.79
12	A	1454	1419	6.96
13	A	1410	1376	2.91
14	A	1368	1335	39.04
15	A	1294	1262	1.42
16	A	1247	1217	0.67
17	A	1125	1098	0.41
18	A	1094	1068	0.85
19	A	1067	1042	3.24
20	A	905	883	5.21
21	A	863	842	5.71
22	A	795	776	12.23
23	A	620	605	19.97
24	A	408	398	1.75
25	A	291	284	0.80
26	A	210	205	1.42
27	A	126	123	0.99

Unscaled Zero Point Vibrational Energy (zpe) 20826.7 cm^-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 20326.8 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
0.37712	0.10260	0.08868

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	0.145	0.923	0.327
C2	-1.181	0.560	-0.386
C3	-1.849	-0.743	0.155
Cl4	1.508	-0.348	-0.068
H5	0.550	1.884	-0.014
H6	0.042	0.906	1.421
H7	-1.867	1.416	-0.235
H8	-0.995	0.468	-1.470
H9	-2.798	-0.936	-0.371
H10	-1.189	-1.612	0.008
H11	-2.066	-0.648	1.234

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5488	2.6038	1.9051	1.0975	1.0987	2.1460	2.1764	3.5506	2.8825	2.8600
C2	1.5488		1.5608	2.8554	2.2115	2.2094	1.1078	1.1035	2.2032	2.2075	2.2063
C3	2.6038	1.5608		3.3868	3.5619	2.8100	2.1941	2.1994	1.1025	1.1013	1.1045
Cl4	1.9051	2.8554	3.3868		2.4295	2.4368	3.8115	2.9824	4.3565	2.9790	3.8152
H5	1.0975	2.2115	3.5619	2.4295		1.8096	2.4721	2.5522	4.3929	3.9053	3.8493
H6	1.0987	2.2094	2.8100	2.4368	1.8096		2.5777	3.1025	3.8303	3.1388	2.6257
H7	2.1460	1.1078	2.1941	3.8115	2.4721	2.5777		1.7849	2.5338	3.1129	2.5413
H8	2.1764	1.1035	2.1994	2.9824	2.5522	3.1025	1.7849		2.5366	2.5596	3.1154
H9	3.5506	2.2032	1.1025	4.3565	4.3929	3.8303	2.5338	2.5366		1.7865	1.7871
H10	2.8825	2.2075	1.1013	2.9790	3.9053	3.1388	3.1129	2.5596	1.7865		1.7891
H11	2.8600	2.2063	1.1045	3.8152	3.8493	2.6257	2.5413	3.1154	1.7871	1.7891

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	113.725		C1	C2	H7	106.584
C1	C2	H8	109.127		C2	C1	Cl4	111.105
C2	C1	H5	112.252		C2	C1	H6	112.008
C2	C3	H9	110.454		C2	C3	H10	110.863
C2	C3	H11	110.579		C3	C2	H7	109.441
C3	C2	H8	110.100		Cl4	C1	H5	104.800
Cl4	C1	H6	105.253		H5	C1	H6	110.966
H7	C2	H8	107.639		H9	C3	H10	108.315
H9	C3	H11	108.136		H10	C3	H11	108.405

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability