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

Energy calculated at MP2/3-21G*

	hartrees
Energy at 0K	-574.846361
Energy at 298.15K	-574.854094
Nuclear repulsion energy	157.007081

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 MP2/3-21G*

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'	3163	3009	22.23
2	A'	3136	2983	15.65
3	A'	3110	2958	5.38
4	A'	3085	2934	15.16
5	A'	1606	1528	7.00
6	A'	1593	1515	2.32
7	A'	1579	1503	2.73
8	A'	1496	1423	6.52
9	A'	1428	1358	5.91
10	A'	1355	1289	18.50
11	A'	1153	1097	3.64
12	A'	1025	975	3.04
13	A'	912	868	9.88
14	A'	737	701	33.82
15	A'	370	352	3.64
16	A'	245	233	1.99
17	A"	3201	3045	14.96
18	A"	3165	3011	22.72
19	A"	3145	2992	1.67
20	A"	1603	1525	8.65
21	A"	1393	1325	0.01
22	A"	1319	1255	0.17
23	A"	1158	1102	1.36
24	A"	924	879	0.12
25	A"	784	746	4.78
26	A"	246	234	0.03
27	A"	126	120	1.62

Unscaled Zero Point Vibrational Energy (zpe) 21527.3 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 20478.9 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 MP2/3-21G*

A	B	C
0.84794	0.07752	0.07401

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

Geometric Data calculated at MP2/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.599	0.000
C2	0.910	-0.640	0.000
C3	2.403	-0.216	0.000
Cl4	-1.758	0.116	0.000
H5	0.160	1.205	0.893
H6	0.160	1.205	-0.893
H7	0.689	-1.245	-0.885
H8	0.689	-1.245	0.885
H9	3.049	-1.100	0.000
H10	2.634	0.380	-0.889
H11	2.634	0.380	0.889

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5372	2.5372	1.8235	1.0912	1.0912	2.1584	2.1584	3.4901	2.7886	2.7886
C2	1.5372		1.5514	2.7737	2.1833	2.1833	1.0949	1.0949	2.1874	2.1915	2.1915
C3	2.5372	1.5514		4.1744	2.8019	2.8019	2.1860	2.1860	1.0947	1.0955	1.0955
Cl4	1.8235	2.7737	4.1744		2.3797	2.3797	2.9371	2.9371	4.9585	4.4893	4.4893
H5	1.0912	2.1833	2.8019	2.3797		1.7855	3.0738	2.5074	3.8028	3.1590	2.6084
H6	1.0912	2.1833	2.8019	2.3797	1.7855		2.5074	3.0738	3.8028	2.6084	3.1590
H7	2.1584	1.0949	2.1860	2.9371	3.0738	2.5074		1.7703	2.5243	2.5348	3.0941
H8	2.1584	1.0949	2.1860	2.9371	2.5074	3.0738	1.7703		2.5243	3.0941	2.5348
H9	3.4901	2.1874	1.0947	4.9585	3.8028	3.8028	2.5243	2.5243		1.7761	1.7761
H10	2.7886	2.1915	1.0955	4.4893	3.1590	2.6084	2.5348	3.0941	1.7761		1.7784
H11	2.7886	2.1915	1.0955	4.4893	2.6084	3.1590	3.0941	2.5348	1.7761	1.7784

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	110.465		C1	C2	H7	109.017
C1	C2	H8	109.017		C2	C1	Cl4	110.957
C2	C1	H5	111.196		C2	C1	H6	111.196
C2	C3	H9	110.313		C2	C3	H10	110.595
C2	C3	H11	110.595		C3	C2	H7	110.200
C3	C2	H8	110.200		Cl4	C1	H5	106.753
Cl4	C1	H6	106.753		H5	C1	H6	109.796
H7	C2	H8	107.886		H9	C3	H10	108.373
H9	C3	H11	108.373		H10	C3	H11	108.520

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/3-21G*

	hartrees
Energy at 0K	-574.846370
Energy at 298.15K	-574.854232
Nuclear repulsion energy	161.396010

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 MP2/3-21G*

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	3197	3041	9.44
2	A	3178	3023	16.50
3	A	3160	3006	29.65
4	A	3141	2988	8.54
5	A	3130	2978	6.35
6	A	3089	2938	13.75
7	A	3084	2934	13.48
8	A	1609	1531	7.17
9	A	1601	1523	6.33
10	A	1577	1500	7.01
11	A	1574	1497	2.93
12	A	1496	1424	7.17
13	A	1439	1369	2.24
14	A	1407	1338	21.39
15	A	1347	1282	4.25
16	A	1299	1235	0.20
17	A	1162	1106	0.27
18	A	1133	1078	1.39
19	A	1058	1006	2.03
20	A	940	894	4.13
21	A	867	825	11.20
22	A	831	791	14.21
23	A	656	624	20.04
24	A	440	419	1.40
25	A	306	291	0.72
26	A	232	220	1.12
27	A	144	137	1.02

Unscaled Zero Point Vibrational Energy (zpe) 21548.9 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 20499.4 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 MP2/3-21G*

A	B	C
0.38459	0.10940	0.09379

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

Geometric Data calculated at MP2/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.179	0.902	0.318
C2	-1.157	0.573	-0.370
C3	-1.792	-0.738	0.151
Cl4	1.450	-0.349	-0.070
H5	0.579	1.859	-0.021
H6	0.070	0.909	1.405
H7	-1.835	1.415	-0.180
H8	-0.994	0.510	-1.451
H9	-2.746	-0.926	-0.352
H10	-1.123	-1.583	-0.036
H11	-1.976	-0.669	1.229

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5383	2.5690	1.8250	1.0910	1.0915	2.1377	2.1590	3.5133	2.8273	2.8177
C2	1.5383		1.5467	2.7807	2.1879	2.1838	1.0985	1.0952	2.1843	2.1812	2.1842
C3	2.5690	1.5467		3.2721	3.5199	2.7839	2.1787	2.1825	1.0948	1.0934	1.0959
Cl4	1.8250	2.7807	3.2721		2.3738	2.3788	3.7304	2.9356	4.2440	2.8535	3.6775
H5	1.0910	2.1879	3.5199	2.3738		1.7868	2.4596	2.5173	4.3491	3.8390	3.8048
H6	1.0915	2.1838	2.7839	2.3788	1.7868		2.5299	3.0739	3.7926	3.1155	2.5898
H7	2.1377	1.0985	2.1787	3.7304	2.4596	2.5299		1.7729	2.5178	3.0845	2.5197
H8	2.1590	1.0952	2.1825	2.9356	2.5173	3.0739	1.7729		2.5180	2.5301	3.0889
H9	3.5133	2.1843	1.0948	4.2440	4.3491	3.7926	2.5178	2.5180		1.7784	1.7777
H10	2.8273	2.1812	1.0934	2.8535	3.8390	3.1155	3.0845	2.5301	1.7784		1.7783
H11	2.8177	2.1842	1.0959	3.6775	3.8048	2.5898	2.5197	3.0889	1.7777	1.7783

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.762		C1	C2	H7	107.149
C1	C2	H8	108.968		C2	C1	Cl4	111.255
C2	C1	H5	111.501		C2	C1	H6	111.138
C2	C3	H9	110.392		C2	C3	H10	110.236
C2	C3	H11	110.322		C3	C2	H7	109.738
C3	C2	H8	110.227		Cl4	C1	H5	106.244
Cl4	C1	H6	106.577		H5	C1	H6	109.900
H7	C2	H8	107.834		H9	C3	H10	108.727
H9	C3	H11	108.479		H10	C3	H11	108.633

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability