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

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-577.742356
Energy at 298.15K	-577.750083
Nuclear repulsion energy	158.233571

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 QCISD/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'	3146	2996	29.15
2	A'	3115	2966	24.17
3	A'	3082	2935	11.43
4	A'	3064	2918	20.95
5	A'	1560	1486	5.50
6	A'	1545	1471	0.91
7	A'	1541	1467	2.24
8	A'	1468	1398	1.75
9	A'	1430	1362	12.15
10	A'	1335	1271	21.24
11	A'	1155	1100	0.66
12	A'	1083	1031	1.65
13	A'	937	893	11.21
14	A'	779	741	30.88
15	A'	375	357	2.40
16	A'	244	232	2.03
17	A"	3175	3023	23.33
18	A"	3140	2990	34.56
19	A"	3118	2969	0.14
20	A"	1550	1476	7.71
21	A"	1356	1291	0.03
22	A"	1291	1229	0.40
23	A"	1143	1088	1.16
24	A"	898	855	0.08
25	A"	769	732	2.85
26	A"	244	233	0.01
27	A"	126	120	1.54

Unscaled Zero Point Vibrational Energy (zpe) 21331.9 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 20314.4 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 QCISD/6-31G*

A	B	C
0.86234	0.07884	0.07530

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

Geometric Data calculated at QCISD/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.587	0.000
C2	0.898	-0.641	0.000
C3	2.377	-0.244	0.000
Cl4	-1.741	0.136	0.000
H5	0.168	1.203	0.889
H6	0.168	1.203	-0.889
H7	0.669	-1.254	-0.882
H8	0.669	-1.254	0.882
H9	3.018	-1.134	0.000
H10	2.628	0.351	-0.888
H11	2.628	0.351	0.888

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5219	2.5179	1.7985	1.0941	1.0941	2.1482	2.1482	3.4738	2.7839	2.7839
C2	1.5219		1.5311	2.7514	2.1734	2.1734	1.0975	1.0975	2.1758	2.1828	2.1828
C3	2.5179	1.5311		4.1353	2.7860	2.7860	2.1706	2.1706	1.0964	1.0977	1.0977
Cl4	1.7985	2.7514	4.1353		2.3603	2.3603	2.9189	2.9189	4.9251	4.4634	4.4634
H5	1.0941	2.1734	2.7860	2.3603		1.7779	3.0692	2.5070	3.7906	3.1518	2.6034
H6	1.0941	2.1734	2.7860	2.3603	1.7779		2.5070	3.0692	3.7906	2.6034	3.1518
H7	2.1482	1.0975	2.1706	2.9189	3.0692	2.5070		1.7633	2.5110	2.5319	3.0888
H8	2.1482	1.0975	2.1706	2.9189	2.5070	3.0692	1.7633		2.5110	3.0888	2.5319
H9	3.4738	2.1758	1.0964	4.9251	3.7906	3.7906	2.5110	2.5110		1.7729	1.7729
H10	2.7839	2.1828	1.0977	4.4634	3.1518	2.6034	2.5319	3.0888	1.7729		1.7753
H11	2.7839	2.1828	1.0977	4.4634	2.6034	3.1518	3.0888	2.5319	1.7729	1.7753

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	111.126		C1	C2	H7	109.117
C1	C2	H8	109.117		C2	C1	Cl4	111.648
C2	C1	H5	111.314		C2	C1	H6	111.314
C2	C3	H9	110.725		C2	C3	H10	111.203
C2	C3	H11	111.203		C3	C2	H7	110.243
C3	C2	H8	110.243		Cl4	C1	H5	106.831
Cl4	C1	H6	106.831		H5	C1	H6	108.681
H7	C2	H8	106.890		H9	C3	H10	107.815
H9	C3	H11	107.815		H10	C3	H11	107.931

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-577.742121
Energy at 298.15K	-577.749957
Nuclear repulsion energy	162.215486

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 QCISD/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	3175	3023	15.50
2	A	3160	3009	22.57
3	A	3141	2991	36.91
4	A	3118	2970	26.03
5	A	3106	2958	3.87
6	A	3069	2923	17.61
7	A	3059	2913	23.37
8	A	1557	1483	6.15
9	A	1551	1477	5.70
10	A	1535	1462	1.34
11	A	1534	1461	6.24
12	A	1472	1402	6.11
13	A	1428	1360	0.32
14	A	1387	1321	32.56
15	A	1327	1264	1.72
16	A	1278	1217	0.57
17	A	1151	1096	0.40
18	A	1125	1072	1.25
19	A	1089	1037	2.22
20	A	931	887	6.88
21	A	894	851	4.44
22	A	821	782	15.58
23	A	692	659	15.58
24	A	435	414	1.21
25	A	304	290	0.54
26	A	226	216	1.00
27	A	138	132	0.90

Unscaled Zero Point Vibrational Energy (zpe) 21351.6 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 20333.2 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 QCISD/6-31G*

A	B	C
0.39670	0.10925	0.09418

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

Geometric Data calculated at QCISD/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.187	0.879	0.311
C2	-1.143	0.564	-0.360
C3	-1.806	-0.717	0.146
Cl4	1.449	-0.348	-0.068
H5	0.582	1.842	-0.024
H6	0.086	0.899	1.401
H7	-1.805	1.423	-0.174
H8	-0.992	0.511	-1.447
H9	-2.775	-0.870	-0.344
H10	-1.179	-1.592	-0.057
H11	-1.980	-0.666	1.229

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5229	2.5582	1.8006	1.0934	1.0944	2.1210	2.1483	3.5014	2.8474	2.8145
C2	1.5229		1.5283	2.7633	2.1729	2.1737	1.1006	1.0980	2.1724	2.1775	2.1766
C3	2.5582	1.5283		3.2828	3.5037	2.7863	2.1637	2.1695	1.0965	1.0954	1.0980
Cl4	1.8006	2.7633	3.2828		2.3558	2.3601	3.7062	2.9318	4.2649	2.9082	3.6796
H5	1.0934	2.1729	3.5037	2.3558		1.7790	2.4276	2.5044	4.3271	3.8594	3.7970
H6	1.0944	2.1737	2.7863	2.3601	1.7790		2.5161	3.0693	3.7891	3.1510	2.5967
H7	2.1210	1.1006	2.1637	3.7062	2.4276	2.5161		1.7644	2.4959	3.0817	2.5223
H8	2.1483	1.0980	2.1695	2.9318	2.5044	3.0693	1.7644		2.5105	2.5279	3.0853
H9	3.5014	2.1724	1.0965	4.2649	4.3271	3.7891	2.4959	2.5105		1.7745	1.7744
H10	2.8474	2.1775	1.0954	2.9082	3.8594	3.1510	3.0817	2.5279	1.7745		1.7752
H11	2.8145	2.1766	1.0980	3.6796	3.7970	2.5967	2.5223	3.0853	1.7744	1.7752

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	113.950		C1	C2	H7	106.787
C1	C2	H8	109.029		C2	C1	Cl4	112.224
C2	C1	H5	111.246		C2	C1	H6	111.248
C2	C3	H9	110.638		C2	C3	H10	111.116
C2	C3	H11	110.884		C3	C2	H7	109.712
C3	C2	H8	110.320		Cl4	C1	H5	106.404
Cl4	C1	H6	106.661		H5	C1	H6	108.811
H7	C2	H8	106.741		H9	C3	H10	108.109
H9	C3	H11	107.911		H10	C3	H11	108.061

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability