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

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-577.860388
Energy at 298.15K	-577.868099
Nuclear repulsion energy	158.981518

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 MP2/6-31G(2df,p)

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'	3205	3027	14.06
2	A'	3143	2968	18.35
3	A'	3124	2951	4.72
4	A'	3106	2934	13.30
5	A'	1537	1452	5.49
6	A'	1521	1437	0.59
7	A'	1512	1429	1.56
8	A'	1432	1352	2.38
9	A'	1386	1309	8.24
10	A'	1300	1228	21.02
11	A'	1141	1078	0.54
12	A'	1073	1014	1.82
13	A'	931	879	14.48
14	A'	785	741	29.64
15	A'	371	350	2.09
16	A'	237	224	1.76
17	A"	3216	3037	14.30
18	A"	3199	3022	12.75
19	A"	3175	2999	0.24
20	A"	1531	1446	7.42
21	A"	1336	1262	0.01
22	A"	1265	1194	0.20
23	A"	1114	1052	1.10
24	A"	880	831	0.14
25	A"	760	718	3.49
26	A"	244	230	0.01
27	A"	124	118	1.47

Unscaled Zero Point Vibrational Energy (zpe) 21323.5 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 20140.1 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 MP2/6-31G(2df,p)

A	B	C
0.86621	0.07973	0.07611

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.584	0.000
C2	0.893	-0.643	0.000
C3	2.365	-0.235	0.000
Cl4	-1.731	0.133	0.000
H5	0.164	1.197	0.886
H6	0.164	1.197	-0.886
H7	0.664	-1.250	-0.878
H8	0.664	-1.250	0.878
H9	3.011	-1.113	0.000
H10	2.609	0.359	-0.883
H11	2.609	0.359	0.883

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5172	2.5029	1.7892	1.0899	1.0899	2.1393	2.1393	3.4566	2.7637	2.7637
C2	1.5172		1.5278	2.7362	2.1682	2.1682	1.0920	1.0920	2.1701	2.1748	2.1748
C3	2.5029	1.5278		4.1129	2.7715	2.7715	2.1667	2.1667	1.0904	1.0917	1.0917
Cl4	1.7892	2.7362	4.1129		2.3473	2.3473	2.9022	2.9022	4.9035	4.4353	4.4353
H5	1.0899	2.1682	2.7715	2.3473		1.7722	3.0581	2.4978	3.7723	3.1322	2.5850
H6	1.0899	2.1682	2.7715	2.3473	1.7722		2.4978	3.0581	3.7723	2.5850	3.1322
H7	2.1393	1.0920	2.1667	2.9022	3.0581	2.4978		1.7565	2.5096	2.5246	3.0780
H8	2.1393	1.0920	2.1667	2.9022	2.4978	3.0581	1.7565		2.5096	3.0780	2.5246
H9	3.4566	2.1701	1.0904	4.9035	3.7723	3.7723	2.5096	2.5096		1.7632	1.7632
H10	2.7637	2.1748	1.0917	4.4353	3.1322	2.5850	2.5246	3.0780	1.7632		1.7653
H11	2.7637	2.1748	1.0917	4.4353	2.5850	3.1322	3.0780	2.5246	1.7632	1.7653

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	110.563		C1	C2	H7	109.067
C1	C2	H8	109.067		C2	C1	Cl4	111.433
C2	C1	H5	111.490		C2	C1	H6	111.490
C2	C3	H9	110.858		C2	C3	H10	111.155
C2	C3	H11	111.155		C3	C2	H7	110.492
C3	C2	H8	110.492		Cl4	C1	H5	106.701
Cl4	C1	H6	106.701		H5	C1	H6	108.785
H7	C2	H8	107.077		H9	C3	H10	107.810
H9	C3	H11	107.810		H10	C3	H11	107.903

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-577.860573
Energy at 298.15K	-577.868405
Nuclear repulsion energy	163.229838

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 MP2/6-31G(2df,p)

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	3216	3038	11.60
2	A	3214	3036	6.03
3	A	3201	3023	17.52
4	A	3166	2990	8.10
5	A	3142	2968	10.86
6	A	3111	2938	13.41
7	A	3103	2931	13.16
8	A	1537	1452	5.79
9	A	1530	1445	5.78
10	A	1508	1424	2.58
11	A	1503	1420	3.89
12	A	1435	1356	5.93
13	A	1392	1315	0.37
14	A	1353	1278	27.06
15	A	1300	1228	3.60
16	A	1255	1185	0.53
17	A	1130	1068	0.84
18	A	1104	1043	1.23
19	A	1071	1011	2.34
20	A	923	871	9.27
21	A	885	836	3.28
22	A	810	765	18.38
23	A	701	662	12.04
24	A	429	405	0.99
25	A	302	285	0.59
26	A	226	213	1.02
27	A	140	132	0.82

Unscaled Zero Point Vibrational Energy (zpe) 21342.1 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 20157.7 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 MP2/6-31G(2df,p)

A	B	C
0.39546	0.11181	0.09595

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.185	0.883	0.312
C2	-1.139	0.567	-0.360
C3	-1.778	-0.721	0.146
Cl4	1.431	-0.347	-0.069
H5	0.588	1.838	-0.023
H6	0.088	0.899	1.397
H7	-1.804	1.415	-0.166
H8	-0.988	0.521	-1.441
H9	-2.743	-0.890	-0.334
H10	-1.141	-1.581	-0.062
H11	-1.943	-0.675	1.225

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5183	2.5408	1.7920	1.0889	1.0901	2.1140	2.1398	3.4831	2.8227	2.7913
C2	1.5183		1.5244	2.7436	2.1710	2.1692	1.0951	1.0925	2.1664	2.1682	2.1681
C3	2.5408	1.5244		3.2382	3.4895	2.7699	2.1591	2.1647	1.0905	1.0898	1.0920
Cl4	1.7920	2.7436	3.2382		2.3424	2.3466	3.6855	2.9131	4.2173	2.8526	3.6286
H5	1.0889	2.1710	3.4895	2.3424		1.7745	2.4337	2.4960	4.3164	3.8311	3.7787
H6	1.0901	2.1692	2.7699	2.3466	1.7745		2.5084	3.0589	3.7695	3.1281	2.5754
H7	2.1140	1.0951	2.1591	3.6855	2.4337	2.5084		1.7585	2.4943	3.0701	2.5145
H8	2.1398	1.0925	2.1647	2.9131	2.4960	3.0589	1.7585		2.5089	2.5183	3.0738
H9	3.4831	2.1664	1.0905	4.2173	4.3164	3.7695	2.4943	2.5089		1.7655	1.7648
H10	2.8227	2.1682	1.0898	2.8526	3.8311	3.1281	3.0701	2.5183	1.7655		1.7655
H11	2.7913	2.1681	1.0920	3.6286	3.7787	2.5754	2.5145	3.0738	1.7648	1.7655

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	113.242		C1	C2	H7	106.855
C1	C2	H8	109.000		C2	C1	Cl4	111.687
C2	C1	H5	111.690		C2	C1	H6	111.469
C2	C3	H9	110.800		C2	C3	H10	110.985
C2	C3	H11	110.840		C3	C2	H7	109.948
C3	C2	H8	110.542		Cl4	C1	H5	106.218
Cl4	C1	H6	106.456		H5	C1	H6	109.045
H7	C2	H8	107.005		H9	C3	H10	108.145
H9	C3	H11	107.920		H10	C3	H11	108.029

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability