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

Energy calculated at MP3/6-31G*

	hartrees
Energy at 0K	-577.732964
Energy at 298.15K	-577.740713
Nuclear repulsion energy	158.518673

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 MP3/6-31G*

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'	3187	2991	24.87
2	A'	3151	2958	22.12
3	A'	3119	2927	10.71
4	A'	3101	2911	18.31
5	A'	1571	1475	6.40
6	A'	1556	1460	0.89
7	A'	1552	1457	2.49
8	A'	1477	1387	1.99
9	A'	1441	1353	13.19
10	A'	1345	1262	19.85
11	A'	1162	1091	0.72
12	A'	1091	1024	1.75
13	A'	945	887	11.94
14	A'	792	744	29.40
15	A'	378	355	2.27
16	A'	245	230	2.06
17	A"	3212	3015	20.31
18	A"	3179	2984	30.67
19	A"	3157	2963	0.28
20	A"	1560	1464	8.46
21	A"	1365	1281	0.04
22	A"	1299	1220	0.39
23	A"	1151	1080	1.25
24	A"	904	848	0.10
25	A"	774	726	3.21
26	A"	245	230	0.01
27	A"	126	118	1.57

Unscaled Zero Point Vibrational Energy (zpe) 21541.9 cm^-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 20219.2 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 MP3/6-31G*

A	B	C
0.86553	0.07910	0.07555

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

Geometric Data calculated at MP3/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.587	0.000
C2	0.895	-0.643	0.000
C3	2.373	-0.249	0.000
Cl4	-1.738	0.140	0.000
H5	0.171	1.200	0.887
H6	0.171	1.200	-0.887
H7	0.665	-1.253	-0.880
H8	0.665	-1.253	0.880
H9	3.010	-1.138	0.000
H10	2.624	0.344	-0.886
H11	2.624	0.344	0.886

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5205	2.5157	1.7939	1.0915	1.0915	2.1446	2.1446	3.4688	2.7804	2.7804
C2	1.5205		1.5296	2.7465	2.1690	2.1690	1.0950	1.0950	2.1720	2.1792	2.1792
C3	2.5157	1.5296		4.1289	2.7808	2.7808	2.1678	2.1678	1.0936	1.0950	1.0950
Cl4	1.7939	2.7465	4.1289		2.3561	2.3561	2.9132	2.9132	4.9164	4.4556	4.4556
H5	1.0915	2.1690	2.7808	2.3561		1.7734	3.0625	2.5018	3.7827	3.1452	2.5983
H6	1.0915	2.1690	2.7808	2.3561	1.7734		2.5018	3.0625	3.7827	2.5983	3.1452
H7	2.1446	1.0950	2.1678	2.9132	3.0625	2.5018		1.7591	2.5070	2.5279	3.0832
H8	2.1446	1.0950	2.1678	2.9132	2.5018	3.0625	1.7591		2.5070	3.0832	2.5279
H9	3.4688	2.1720	1.0936	4.9164	3.7827	3.7827	2.5070	2.5070		1.7690	1.7690
H10	2.7804	2.1792	1.0950	4.4556	3.1452	2.5983	2.5279	3.0832	1.7690		1.7712
H11	2.7804	2.1792	1.0950	4.4556	2.5983	3.1452	3.0832	2.5279	1.7690	1.7712

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	111.139		C1	C2	H7	109.077
C1	C2	H8	109.077		C2	C1	Cl4	111.659
C2	C1	H5	111.218		C2	C1	H6	111.218
C2	C3	H9	110.688		C2	C3	H10	111.179
C2	C3	H11	111.179		C3	C2	H7	110.276
C3	C2	H8	110.276		Cl4	C1	H5	106.947
Cl4	C1	H6	106.947		H5	C1	H6	108.645
H7	C2	H8	106.889		H9	C3	H10	107.851
H9	C3	H11	107.851		H10	C3	H11	107.949

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP3/6-31G*

	hartrees
Energy at 0K	-577.732717
Energy at 298.15K	-577.740578
Nuclear repulsion energy	162.418863

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 MP3/6-31G*

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	3213	3016	12.98
2	A	3199	3002	19.54
3	A	3181	2986	32.06
4	A	3156	2962	23.76
5	A	3144	2951	3.16
6	A	3106	2915	16.25
7	A	3097	2906	20.33
8	A	1568	1472	6.70
9	A	1561	1465	6.43
10	A	1545	1450	2.31
11	A	1544	1449	6.08
12	A	1481	1390	6.86
13	A	1437	1349	0.38
14	A	1398	1312	31.89
15	A	1336	1254	1.44
16	A	1286	1207	0.60
17	A	1159	1088	0.42
18	A	1133	1063	1.39
19	A	1096	1029	2.20
20	A	937	880	7.39
21	A	900	845	4.56
22	A	827	776	16.47
23	A	702	659	14.05
24	A	438	411	1.19
25	A	306	287	0.55
26	A	228	214	1.02
27	A	140	131	0.93

Unscaled Zero Point Vibrational Energy (zpe) 21557.5 cm^-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 20233.8 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 MP3/6-31G*

A	B	C
0.39789	0.10944	0.09435

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

Geometric Data calculated at MP3/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.188	0.878	0.311
C2	-1.142	0.564	-0.360
C3	-1.806	-0.715	0.146
Cl4	1.448	-0.347	-0.068
H5	0.582	1.838	-0.024
H6	0.087	0.897	1.398
H7	-1.801	1.421	-0.173
H8	-0.991	0.511	-1.444
H9	-2.771	-0.868	-0.345
H10	-1.179	-1.588	-0.056
H11	-1.980	-0.663	1.226

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5220	2.5573	1.7979	1.0908	1.0918	2.1180	2.1454	3.4977	2.8434	2.8130
C2	1.5220		1.5273	2.7604	2.1697	2.1707	1.0979	1.0954	2.1691	2.1736	2.1735
C3	2.5573	1.5273		3.2810	3.5000	2.7842	2.1604	2.1663	1.0939	1.0928	1.0954
Cl4	1.7979	2.7604	3.2810		2.3511	2.3559	3.7006	2.9280	4.2597	2.9053	3.6775
H5	1.0908	2.1697	3.5000	2.3511		1.7756	2.4239	2.5000	4.3207	3.8526	3.7928
H6	1.0918	2.1707	2.7842	2.3559	1.7756		2.5118	3.0637	3.7849	3.1456	2.5961
H7	2.1180	1.0979	2.1604	3.7006	2.4239	2.5118		1.7608	2.4922	3.0753	2.5172
H8	2.1454	1.0954	2.1663	2.9280	2.5000	3.0637	1.7608		2.5053	2.5232	3.0796
H9	3.4977	2.1691	1.0939	4.2597	4.3207	3.7849	2.4922	2.5053		1.7709	1.7709
H10	2.8434	2.1736	1.0928	2.9053	3.8526	3.1456	3.0753	2.5232	1.7709		1.7715
H11	2.8130	2.1735	1.0954	3.6775	3.7928	2.5961	2.5172	3.0796	1.7709	1.7715

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	113.995		C1	C2	H7	106.769
C1	C2	H8	109.015		C2	C1	Cl4	112.234
C2	C1	H5	111.212		C2	C1	H6	111.229
C2	C3	H9	110.604		C2	C3	H10	111.021
C2	C3	H11	110.861		C3	C2	H7	109.676
C3	C2	H8	110.291		Cl4	C1	H5	106.374
Cl4	C1	H6	106.663		H5	C1	H6	108.886
H7	C2	H8	106.797		H9	C3	H10	108.162
H9	C3	H11	107.979		H10	C3	H11	108.100

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability