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

Energy calculated at MP2/SDD

	hartrees
Energy at 0K	-577.414640
Energy at 298.15K	-577.422232
Nuclear repulsion energy	153.811973

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/SDD

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'	3127	3018	43.13
2	A'	3096	2988	32.43
3	A'	3056	2950	15.56
4	A'	3018	2913	34.61
5	A'	1545	1491	8.67
6	A'	1533	1480	2.24
7	A'	1519	1466	1.54
8	A'	1459	1409	8.27
9	A'	1411	1362	6.70
10	A'	1332	1286	22.30
11	A'	1142	1102	1.66
12	A'	1045	1009	2.74
13	A'	912	880	11.96
14	A'	693	669	26.39
15	A'	348	336	3.14
16	A'	230	222	2.40
17	A"	3183	3073	30.50
18	A"	3126	3018	54.56
19	A"	3105	2998	1.89
20	A"	1540	1486	10.31
21	A"	1341	1294	0.17
22	A"	1282	1237	0.17
23	A"	1104	1066	1.03
24	A"	899	868	0.12
25	A"	786	758	5.07
26	A"	228	220	0.02
27	A"	114	110	1.47

Unscaled Zero Point Vibrational Energy (zpe) 21086.5 cm^-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 20354.8 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/SDD

A	B	C
0.82684	0.07399	0.07068

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

Geometric Data calculated at MP2/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.618	0.000
C2	0.969	-0.587	0.000
C3	2.455	-0.103	0.000
Cl4	-1.812	0.020	0.000
H5	0.105	1.235	0.904
H6	0.105	1.235	-0.904
H7	0.776	-1.211	-0.891
H8	0.776	-1.211	0.891
H9	3.140	-0.969	0.000
H10	2.674	0.507	-0.896
H11	2.674	0.507	0.896

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5459	2.5590	1.9076	1.1001	1.1001	2.1775	2.1775	3.5182	2.8223	2.8223
C2	1.5459		1.5635	2.8459	2.2100	2.2100	1.1051	1.1051	2.2046	2.2154	2.2154
C3	2.5590	1.5635		4.2688	2.8517	2.8517	2.2008	2.2008	1.1042	1.1056	1.1056
Cl4	1.9076	2.8459	4.2688		2.4429	2.4429	3.0010	3.0010	5.0494	4.6001	4.6001
H5	1.1001	2.2100	2.8517	2.4429		1.8088	3.1079	2.5367	3.8585	3.2203	2.6701
H6	1.1001	2.2100	2.8517	2.4429	1.8088		2.5367	3.1079	3.8585	2.6701	3.2203
H7	2.1775	1.1051	2.2008	3.0010	3.1079	2.5367		1.7826	2.5379	2.5605	3.1224
H8	2.1775	1.1051	2.2008	3.0010	2.5367	3.1079	1.7826		2.5379	3.1224	2.5605
H9	3.5182	2.2046	1.1042	5.0494	3.8585	3.8585	2.5379	2.5379		1.7888	1.7888
H10	2.8223	2.2154	1.1056	4.6001	3.2203	2.6701	2.5605	3.1224	1.7888		1.7915
H11	2.8223	2.2154	1.1056	4.6001	2.6701	3.2203	3.1224	2.5605	1.7888	1.7915

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	110.766		C1	C2	H7	109.320
C1	C2	H8	109.320		C2	C1	Cl4	110.549
C2	C1	H5	112.180		C2	C1	H6	112.180
C2	C3	H9	110.268		C2	C3	H10	111.032
C2	C3	H11	111.032		C3	C2	H7	109.925
C3	C2	H8	109.925		Cl4	C1	H5	105.457
Cl4	C1	H6	105.457		H5	C1	H6	110.596
H7	C2	H8	107.521		H9	C3	H10	108.087
H9	C3	H11	108.087		H10	C3	H11	108.225

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/SDD

	hartrees
Energy at 0K	-577.414573
Energy at 298.15K	-577.422287
Nuclear repulsion energy	157.912412

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/SDD

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	3183	3072	22.49
2	A	3140	3031	32.49
3	A	3122	3014	57.40
4	A	3100	2993	31.49
5	A	3090	2983	7.86
6	A	3027	2922	20.58
7	A	3022	2917	41.55
8	A	1548	1495	8.29
9	A	1538	1485	9.55
10	A	1511	1458	1.71
11	A	1508	1456	6.48
12	A	1461	1410	9.25
13	A	1421	1372	3.02
14	A	1374	1327	30.13
15	A	1306	1261	1.95
16	A	1257	1213	0.47
17	A	1131	1091	0.42
18	A	1098	1060	0.82
19	A	1075	1037	2.58
20	A	922	890	4.93
21	A	872	842	8.04
22	A	818	789	13.15
23	A	616	595	15.82
24	A	419	405	1.58
25	A	293	283	0.91
26	A	214	206	1.30
27	A	125	121	1.07

Unscaled Zero Point Vibrational Energy (zpe) 21095.1 cm^-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 20363.1 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/SDD

A	B	C
0.37316	0.10354	0.08904

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

Geometric Data calculated at MP2/SDD

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.141	0.933	0.322
C2	-1.187	0.562	-0.379
C3	-1.830	-0.755	0.154
Cl4	1.503	-0.348	-0.067
H5	0.545	1.892	-0.034
H6	0.045	0.932	1.418
H7	-1.887	1.407	-0.210
H8	-1.015	0.487	-1.468
H9	-2.793	-0.945	-0.352
H10	-1.165	-1.616	-0.027
H11	-2.020	-0.684	1.241

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5465	2.5996	1.9100	1.0996	1.1004	2.1489	2.1770	3.5476	2.8856	2.8509
C2	1.5465		1.5591	2.8567	2.2101	2.2102	1.1096	1.1055	2.2023	2.2071	2.2071
C3	2.5996	1.5591		3.3643	3.5601	2.8209	2.1925	2.1996	1.1045	1.1031	1.1059
Cl4	1.9100	2.8567	3.3643		2.4363	2.4436	3.8194	2.9998	4.3459	2.9544	3.7729
H5	1.0996	2.2101	3.5601	2.4363		1.8111	2.4853	2.5417	4.3913	3.9026	3.8519
H6	1.1004	2.2102	2.8209	2.4436	1.8111		2.5708	3.1071	3.8353	3.1698	2.6282
H7	2.1489	1.1096	2.1925	3.8194	2.4853	2.5708		1.7856	2.5241	3.1135	2.5486
H8	2.1770	1.1055	2.1996	2.9998	2.5417	3.1071	1.7856		2.5413	2.5549	3.1183
H9	3.5476	2.2023	1.1045	4.3459	4.3913	3.8353	2.5241	2.5413		1.7904	1.7898
H10	2.8856	2.2071	1.1031	2.9544	3.9026	3.1698	3.1135	2.5549	1.7904		1.7909
H11	2.8509	2.2071	1.1059	3.7729	3.8519	2.6282	2.5486	3.1183	1.7898	1.7909

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	113.661		C1	C2	H7	106.852
C1	C2	H8	109.219		C2	C1	Cl4	111.037
C2	C1	H5	112.178		C2	C1	H6	112.134
C2	C3	H9	110.380		C2	C3	H10	110.842
C2	C3	H11	110.674		C3	C2	H7	109.332
C3	C2	H8	110.114		Cl4	C1	H5	104.874
Cl4	C1	H6	105.342		H5	C1	H6	110.823
H7	C2	H8	107.435		H9	C3	H10	108.390
H9	C3	H11	108.135		H10	C3	H11	108.331

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability