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

Energy calculated at CISD/6-31G

	hartrees
Energy at 0K	-577.419359
Energy at 298.15K	-577.427055
Nuclear repulsion energy	155.220429

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'	3170	2973	25.92
2	A'	3164	2967	24.68
3	A'	3106	2913	10.88
4	A'	3083	2891	25.79
5	A'	1595	1496	7.98
6	A'	1582	1483	2.47
7	A'	1570	1473	2.45
8	A'	1508	1414	5.56
9	A'	1453	1363	7.18
10	A'	1354	1270	32.10
11	A'	1176	1102	1.28
12	A'	1076	1009	3.69
13	A'	944	885	10.16
14	A'	708	664	44.90
15	A'	361	338	5.05
16	A'	238	223	2.91
17	A"	3240	3038	14.54
18	A"	3161	2964	47.32
19	A"	3138	2942	0.29
20	A"	1585	1486	8.78
21	A"	1384	1298	0.05
22	A"	1320	1238	0.22
23	A"	1140	1069	1.11
24	A"	919	862	0.10
25	A"	789	740	3.56
26	A"	239	224	0.03
27	A"	117	110	2.12

Unscaled Zero Point Vibrational Energy (zpe) 21559.3 cm^-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 20218.3 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
0.84659	0.07524	0.07191

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	0.607	0.000
C2	0.966	-0.575	0.000
C3	2.433	-0.089	0.000
Cl4	-1.797	0.012	0.000
H5	0.094	1.223	0.894
H6	0.094	1.223	-0.894
H7	0.777	-1.199	-0.881
H8	0.777	-1.199	0.881
H9	3.119	-0.943	0.000
H10	2.649	0.517	-0.888
H11	2.649	0.517	0.888

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5270	2.5306	1.8932	1.0896	1.0896	2.1549	2.1549	3.4830	2.7949	2.7949
C2	1.5270		1.5447	2.8254	2.1896	2.1896	1.0962	1.0962	2.1837	2.1935	2.1935
C3	2.5306	1.5447		4.2313	2.8271	2.8271	2.1790	2.1790	1.0954	1.0969	1.0969
Cl4	1.8932	2.8254	4.2313		2.4171	2.4171	2.9787	2.9787	5.0081	4.5617	4.5617
H5	1.0896	2.1896	2.8271	2.4171		1.7878	3.0799	2.5169	3.8267	3.1937	2.6504
H6	1.0896	2.1896	2.8271	2.4171	1.7878		2.5169	3.0799	3.8267	2.6504	3.1937
H7	2.1549	1.0962	2.1790	2.9787	3.0799	2.5169		1.7624	2.5148	2.5392	3.0947
H8	2.1549	1.0962	2.1790	2.9787	2.5169	3.0799	1.7624		2.5148	3.0947	2.5392
H9	3.4830	2.1837	1.0954	5.0081	3.8267	3.8267	2.5148	2.5148		1.7730	1.7730
H10	2.7949	2.1935	1.0969	4.5617	3.1937	2.6504	2.5392	3.0947	1.7730		1.7758
H11	2.7949	2.1935	1.0969	4.5617	2.6504	3.1937	3.0947	2.5392	1.7730	1.7758

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	110.938		C1	C2	H7	109.367
C1	C2	H8	109.367		C2	C1	Cl4	110.944
C2	C1	H5	112.530		C2	C1	H6	112.530
C2	C3	H9	110.451		C2	C3	H10	111.140
C2	C3	H11	111.140		C3	C2	H7	110.039
C3	C2	H8	110.039		Cl4	C1	H5	105.039
Cl4	C1	H6	105.039		H5	C1	H6	110.242
H7	C2	H8	107.004		H9	C3	H10	107.947
H9	C3	H11	107.947		H10	C3	H11	108.088

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CISD/6-31G

	hartrees
Energy at 0K	-577.419039
Energy at 298.15K	-577.426851
Nuclear repulsion energy	159.101871

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	3241	3040	11.15
2	A	3179	2981	27.21
3	A	3171	2974	20.45
4	A	3159	2962	38.04
5	A	3127	2933	6.20
6	A	3089	2897	20.23
7	A	3070	2879	24.19
8	A	1592	1493	7.97
9	A	1584	1486	6.80
10	A	1570	1472	3.77
11	A	1565	1467	5.14
12	A	1510	1416	6.34
13	A	1463	1372	2.12
14	A	1401	1314	36.76
15	A	1347	1264	6.48
16	A	1295	1214	0.21
17	A	1164	1092	0.30
18	A	1133	1063	0.92
19	A	1105	1036	3.24
20	A	945	886	5.39
21	A	893	837	6.97
22	A	833	781	15.00
23	A	621	582	30.74
24	A	433	406	2.44
25	A	299	280	1.01
26	A	221	207	1.32
27	A	133	125	1.30

Unscaled Zero Point Vibrational Energy (zpe) 21570.6 cm^-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 20228.9 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
0.38345	0.10426	0.08991

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	0.135	0.919	0.316
C2	-1.179	0.554	-0.371
C3	-1.826	-0.743	0.150
Cl4	1.499	-0.343	-0.066
H5	0.537	1.868	-0.033
H6	0.052	0.918	1.403
H7	-1.865	1.399	-0.206
H8	-1.015	0.485	-1.453
H9	-2.782	-0.923	-0.354
H10	-1.177	-1.606	-0.030
H11	-2.018	-0.678	1.229

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5274	2.5762	1.8976	1.0889	1.0899	2.1218	2.1545	3.5146	2.8660	2.8318
C2	1.5274		1.5404	2.8411	2.1886	2.1901	1.1007	1.0966	2.1797	2.1862	2.1865
C3	2.5762	1.5404		3.3564	3.5273	2.8032	2.1722	2.1768	1.0956	1.0945	1.0973
Cl4	1.8976	2.8411	3.3564		2.4121	2.4177	3.7909	2.9888	4.3301	2.9590	3.7631
H5	1.0889	2.1886	3.5273	2.4121		1.7892	2.4536	2.5180	4.3494	3.8740	3.8222
H6	1.0899	2.1901	2.8032	2.4177	1.7892		2.5484	3.0797	3.8093	3.1518	2.6201
H7	2.1218	1.1007	2.1722	3.7909	2.4536	2.5484		1.7638	2.5014	3.0875	2.5295
H8	2.1545	1.0966	2.1768	2.9888	2.5180	3.0797	1.7638		2.5130	2.5346	3.0907
H9	3.5146	2.1797	1.0956	4.3301	4.3494	3.8093	2.5014	2.5130		1.7743	1.7743
H10	2.8660	2.1862	1.0945	2.9590	3.8740	3.1518	3.0875	2.5346	1.7743		1.7754
H11	2.8318	2.1865	1.0973	3.7631	3.8222	2.6201	2.5295	3.0907	1.7743	1.7754

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	114.229		C1	C2	H7	106.542
C1	C2	H8	109.288		C2	C1	Cl4	111.641
C2	C1	H5	112.464		C2	C1	H6	112.525
C2	C3	H9	110.429		C2	C3	H10	111.006
C2	C3	H11	110.867		C3	C2	H7	109.542
C3	C2	H8	110.141		Cl4	C1	H5	104.452
Cl4	C1	H6	104.799		H5	C1	H6	110.405
H7	C2	H8	106.783		H9	C3	H10	108.215
H9	C3	H11	108.017		H10	C3	H11	108.201

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability