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

Energy calculated at CISD/6-31G*

	hartrees
Energy at 0K	-577.660091
Energy at 298.15K	-577.667892
Nuclear repulsion energy	158.915925

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 CISD/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'	3230	2990	29.89
2	A'	3203	2965	23.77
3	A'	3166	2931	11.60
4	A'	3146	2913	21.73
5	A'	1599	1481	5.82
6	A'	1584	1467	0.48
7	A'	1581	1464	2.87
8	A'	1509	1397	1.46
9	A'	1471	1362	14.11
10	A'	1373	1271	23.17
11	A'	1183	1095	0.82
12	A'	1106	1024	1.76
13	A'	960	889	11.95
14	A'	802	742	36.97
15	A'	384	355	2.73
16	A'	250	231	2.14
17	A"	3265	3022	20.84
18	A"	3224	2984	37.09
19	A"	3202	2965	0.00
20	A"	1589	1471	8.02
21	A"	1392	1289	0.03
22	A"	1324	1226	0.38
23	A"	1173	1086	1.06
24	A"	919	851	0.09
25	A"	787	728	2.91
26	A"	249	230	0.01
27	A"	127	118	1.67

Unscaled Zero Point Vibrational Energy (zpe) 21898.8 cm^-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 20273.9 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 CISD/6-31G*

A	B	C
0.87137	0.07943	0.07586

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

Geometric Data calculated at CISD/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.584	0.000
C2	0.894	-0.642	0.000
C3	2.368	-0.247	0.000
Cl4	-1.734	0.140	0.000
H5	0.168	1.196	0.883
H6	0.168	1.196	-0.883
H7	0.666	-1.250	-0.876
H8	0.666	-1.250	0.876
H9	3.003	-1.132	0.000
H10	2.620	0.343	-0.882
H11	2.620	0.343	0.882

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5171	2.5096	1.7901	1.0868	1.0868	2.1390	2.1390	3.4592	2.7746	2.7746
C2	1.5171		1.5258	2.7418	2.1638	2.1638	1.0905	1.0905	2.1658	2.1739	2.1739
C3	2.5096	1.5258		4.1202	2.7753	2.7753	2.1606	2.1606	1.0895	1.0909	1.0909
Cl4	1.7901	2.7418	4.1202		2.3473	2.3473	2.9088	2.9088	4.9053	4.4468	4.4468
H5	1.0868	2.1638	2.7753	2.3473		1.7655	3.0533	2.4958	3.7735	3.1389	2.5959
H6	1.0868	2.1638	2.7753	2.3473	1.7655		2.4958	3.0533	3.7735	2.5959	3.1389
H7	2.1390	1.0905	2.1606	2.9088	3.0533	2.4958		1.7520	2.4987	2.5207	3.0732
H8	2.1390	1.0905	2.1606	2.9088	2.4958	3.0533	1.7520		2.4987	3.0732	2.5207
H9	3.4592	2.1658	1.0895	4.9053	3.7735	3.7735	2.4987	2.4987		1.7614	1.7614
H10	2.7746	2.1739	1.0909	4.4468	3.1389	2.5959	2.5207	3.0732	1.7614		1.7640
H11	2.7746	2.1739	1.0909	4.4468	2.5959	3.1389	3.0732	2.5207	1.7614	1.7640

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	111.125		C1	C2	H7	109.129
C1	C2	H8	109.129		C2	C1	Cl4	111.736
C2	C1	H5	111.325		C2	C1	H6	111.325
C2	C3	H9	110.706		C2	C3	H10	111.274
C2	C3	H11	111.274		C3	C2	H7	110.233
C3	C2	H8	110.233		Cl4	C1	H5	106.797
Cl4	C1	H6	106.797		H5	C1	H6	108.631
H7	C2	H8	106.887		H9	C3	H10	107.765
H9	C3	H11	107.765		H10	C3	H11	107.902

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CISD/6-31G*

	hartrees
Energy at 0K	-577.659755
Energy at 298.15K	-577.667665
Nuclear repulsion energy	162.822381

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 CISD/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	3266	3024	13.99
2	A	3243	3003	23.29
3	A	3224	2985	39.68
4	A	3207	2969	23.98
5	A	3192	2955	3.94
6	A	3152	2918	16.77
7	A	3143	2910	25.17
8	A	1596	1478	5.93
9	A	1591	1472	6.13
10	A	1575	1458	3.85
11	A	1573	1456	4.30
12	A	1514	1401	6.15
13	A	1467	1358	0.45
14	A	1425	1320	36.28
15	A	1363	1262	1.63
16	A	1312	1214	0.69
17	A	1180	1092	0.30
18	A	1154	1069	1.23
19	A	1114	1031	2.74
20	A	953	883	7.15
21	A	914	846	5.37
22	A	841	779	17.55
23	A	712	659	18.90
24	A	445	412	1.38
25	A	311	288	0.58
26	A	230	213	1.01
27	A	140	130	0.98

Unscaled Zero Point Vibrational Energy (zpe) 21918.0 cm^-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 20291.7 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 CISD/6-31G*

A	B	C
0.40106	0.10970	0.09467

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

Geometric Data calculated at CISD/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.187	0.873	0.311
C2	-1.139	0.562	-0.360
C3	-1.805	-0.712	0.145
Cl4	1.446	-0.346	-0.068
H5	0.580	1.830	-0.021
H6	0.088	0.891	1.393
H7	-1.793	1.418	-0.174
H8	-0.989	0.509	-1.439
H9	-2.768	-0.860	-0.343
H10	-1.187	-1.585	-0.056
H11	-1.979	-0.661	1.221

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5182	2.5511	1.7931	1.0861	1.0871	2.1108	2.1394	3.4876	2.8403	2.8062
C2	1.5182		1.5234	2.7551	2.1626	2.1648	1.0935	1.0909	2.1623	2.1693	2.1680
C3	2.5511	1.5234		3.2781	3.4893	2.7770	2.1535	2.1599	1.0897	1.0886	1.0912
Cl4	1.7931	2.7551	3.2781		2.3428	2.3476	3.6902	2.9220	4.2537	2.9099	3.6730
H5	1.0861	2.1626	3.4893	2.3428		1.7669	2.4138	2.4933	4.3065	3.8455	3.7809
H6	1.0871	2.1648	2.7770	2.3476	1.7669		2.5050	3.0540	3.7733	3.1401	2.5910
H7	2.1108	1.0935	2.1535	3.6902	2.4138	2.5050		1.7530	2.4831	3.0662	2.5106
H8	2.1394	1.0909	2.1599	2.9220	2.4933	3.0540	1.7530		2.4980	2.5177	3.0699
H9	3.4876	2.1623	1.0897	4.2537	4.3065	3.7733	2.4831	2.4980		1.7629	1.7629
H10	2.8403	2.1693	1.0886	2.9099	3.8455	3.1401	3.0662	2.5177	1.7629		1.7640
H11	2.8062	2.1680	1.0912	3.6730	3.7809	2.5910	2.5106	3.0699	1.7629	1.7640

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	114.015		C1	C2	H7	106.716
C1	C2	H8	109.069		C2	C1	Cl4	112.354
C2	C1	H5	111.195		C2	C1	H6	111.319
C2	C3	H9	110.584		C2	C3	H10	111.210
C2	C3	H11	110.948		C3	C2	H7	109.667
C3	C2	H8	110.322		Cl4	C1	H5	106.314
Cl4	C1	H6	106.611		H5	C1	H6	108.792
H7	C2	H8	106.744		H9	C3	H10	108.057
H9	C3	H11	107.869		H10	C3	H11	108.044

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability