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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-577.874003
Energy at 298.15K	-577.881755
Nuclear repulsion energy	158.947563

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=FULL/6-311G*

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'	3175	3007	23.49
2	A'	3124	2959	28.76
3	A'	3102	2938	8.41
4	A'	3081	2918	20.29
5	A'	1548	1467	10.37
6	A'	1532	1451	1.12
7	A'	1522	1441	2.03
8	A'	1452	1375	5.59
9	A'	1417	1342	16.90
10	A'	1334	1264	14.83
11	A'	1153	1092	1.18
12	A'	1084	1027	2.10
13	A'	936	886	14.34
14	A'	791	749	29.11
15	A'	377	357	2.03
16	A'	242	229	1.85
17	A"	3195	3026	23.88
18	A"	3170	3003	25.03
19	A"	3149	2982	0.01
20	A"	1542	1460	11.50
21	A"	1359	1287	0.20
22	A"	1287	1219	0.84
23	A"	1144	1083	2.41
24	A"	896	849	0.02
25	A"	767	726	4.26
26	A"	244	231	0.03
27	A"	128	122	1.35

Unscaled Zero Point Vibrational Energy (zpe) 21375.4 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 20244.6 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=FULL/6-311G*

A	B	C
0.86816	0.07962	0.07604

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.588	0.000
C2	0.890	-0.639	0.000
C3	2.366	-0.250	0.000
Cl4	-1.731	0.139	0.000
H5	0.170	1.198	0.888
H6	0.170	1.198	-0.888
H7	0.658	-1.248	-0.879
H8	0.658	-1.248	0.879
H9	3.001	-1.138	0.000
H10	2.620	0.341	-0.884
H11	2.620	0.341	0.884

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5158	2.5099	1.7887	1.0906	1.0906	2.1386	2.1386	3.4620	2.7765	2.7765
C2	1.5158		1.5267	2.7344	2.1637	2.1637	1.0935	1.0935	2.1695	2.1763	2.1763
C3	2.5099	1.5267		4.1159	2.7760	2.7760	2.1644	2.1644	1.0918	1.0930	1.0930
Cl4	1.7887	2.7344	4.1159		2.3506	2.3506	2.8991	2.8991	4.9019	4.4453	4.4453
H5	1.0906	2.1637	2.7760	2.3506		1.7756	3.0560	2.4938	3.7762	3.1430	2.5961
H6	1.0906	2.1637	2.7760	2.3506	1.7756		2.4938	3.0560	3.7762	2.5961	3.1430
H7	2.1386	1.0935	2.1644	2.8991	3.0560	2.4938		1.7571	2.5048	2.5245	3.0789
H8	2.1386	1.0935	2.1644	2.8991	2.4938	3.0560	1.7571		2.5048	3.0789	2.5245
H9	3.4620	2.1695	1.0918	4.9019	3.7762	3.7762	2.5048	2.5048		1.7641	1.7641
H10	2.7765	2.1763	1.0930	4.4453	3.1430	2.5961	2.5245	3.0789	1.7641		1.7679
H11	2.7765	2.1763	1.0930	4.4453	2.5961	3.1430	3.0789	2.5245	1.7641	1.7679

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	111.167		C1	C2	H7	109.025
C1	C2	H8	109.025		C2	C1	Cl4	111.415
C2	C1	H5	111.186		C2	C1	H6	111.186
C2	C3	H9	110.797		C2	C3	H10	111.278
C2	C3	H11	111.278		C3	C2	H7	110.294
C3	C2	H8	110.294		Cl4	C1	H5	106.935
Cl4	C1	H6	106.935		H5	C1	H6	108.990
H7	C2	H8	106.927		H9	C3	H10	107.691
H9	C3	H11	107.691		H10	C3	H11	107.945

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-577.874013
Energy at 298.15K	-577.881877
Nuclear repulsion energy	163.053843

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=FULL/6-311G*

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	3194	3025	13.74
2	A	3188	3020	18.12
3	A	3171	3003	30.38
4	A	3141	2975	14.40
5	A	3123	2958	15.68
6	A	3086	2923	17.72
7	A	3082	2919	21.92
8	A	1548	1466	11.23
9	A	1541	1459	8.14
10	A	1518	1438	2.08
11	A	1517	1436	8.54
12	A	1457	1380	8.79
13	A	1415	1340	0.98
14	A	1389	1315	30.73
15	A	1323	1253	0.91
16	A	1276	1209	1.02
17	A	1151	1090	0.61
18	A	1124	1065	2.07
19	A	1086	1029	2.55
20	A	929	880	8.76
21	A	894	847	4.47
22	A	819	776	19.29
23	A	703	666	12.49
24	A	436	413	1.19
25	A	308	292	0.47
26	A	230	218	0.75
27	A	135	128	0.70

Unscaled Zero Point Vibrational Energy (zpe) 21392.7 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 20261.0 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 MP2=FULL/6-311G*

A	B	C
0.39821	0.11087	0.09546

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.188	0.878	0.313
C2	-1.134	0.563	-0.362
C3	-1.793	-0.713	0.146
Cl4	1.437	-0.347	-0.069
H5	0.583	1.838	-0.021
H6	0.082	0.893	1.398
H7	-1.796	1.418	-0.183
H8	-0.975	0.504	-1.443
H9	-2.758	-0.871	-0.340
H10	-1.169	-1.586	-0.052
H11	-1.966	-0.659	1.224

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5168	2.5463	1.7913	1.0898	1.0910	2.1149	2.1389	3.4873	2.8368	2.7993
C2	1.5168		1.5240	2.7429	2.1650	2.1647	1.0966	1.0938	2.1667	2.1718	2.1693
C3	2.5463	1.5240		3.2576	3.4899	2.7684	2.1569	2.1624	1.0919	1.0907	1.0934
Cl4	1.7913	2.7429	3.2576		2.3467	2.3514	3.6857	2.9040	4.2359	2.8857	3.6541
H5	1.0898	2.1650	3.4899	2.3467		1.7766	2.4211	2.4957	4.3125	3.8461	3.7795
H6	1.0910	2.1647	2.7684	2.3514	1.7766		2.5104	3.0565	3.7680	3.1332	2.5761
H7	2.1149	1.0966	2.1569	3.6857	2.4211	2.5104		1.7600	2.4880	3.0718	2.5153
H8	2.1389	1.0938	2.1624	2.9040	2.4957	3.0565	1.7600		2.5068	2.5182	3.0743
H9	3.4873	2.1667	1.0919	4.2359	4.3125	3.7680	2.4880	2.5068		1.7655	1.7660
H10	2.8368	2.1718	1.0907	2.8857	3.8461	3.1332	3.0718	2.5182	1.7655		1.7672
H11	2.7993	2.1693	1.0934	3.6541	3.7795	2.5761	2.5153	3.0743	1.7660	1.7672

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	113.725		C1	C2	H7	106.948
C1	C2	H8	108.949		C2	C1	Cl4	111.757
C2	C1	H5	111.256		C2	C1	H6	111.165
C2	C3	H9	110.765		C2	C3	H10	111.241
C2	C3	H11	110.879		C3	C2	H7	109.711
C3	C2	H8	110.308		Cl4	C1	H5	106.525
Cl4	C1	H6	106.811		H5	C1	H6	109.110
H7	C2	H8	106.930		H9	C3	H10	107.974
H9	C3	H11	107.829		H10	C3	H11	108.018

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability