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

Energy calculated at G3

	hartrees
Energy at 0K	-578.458254
Energy at 298.15K	-578.451852
Nuclear repulsion energy	158.666286

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 HF/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'	3281	3091	45.50
2	A'	3274	3085	30.44
3	A'	3228	3041	14.11
4	A'	3203	3018	31.54
5	A'	1654	1558	3.82
6	A'	1640	1545	0.92
7	A'	1637	1543	2.15
8	A'	1567	1476	0.45
9	A'	1524	1436	14.22
10	A'	1423	1341	36.21
11	A'	1214	1144	0.93
12	A'	1112	1048	1.79
13	A'	974	918	10.23
14	A'	796	750	60.17
15	A'	388	366	4.52
16	A'	256	242	2.55
17	A"	3341	3148	23.87
18	A"	3275	3086	54.09
19	A"	3251	3064	4.44
20	A"	1644	1549	6.50
21	A"	1444	1361	0.02
22	A"	1369	1290	0.43
23	A"	1209	1139	0.70
24	A"	946	892	0.05
25	A"	809	762	1.97
26	A"	253	238	0.02
27	A"	128	120	1.98

Unscaled Zero Point Vibrational Energy (zpe) 22418.9 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 21123.1 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=FULL/6-31G*

A	B	C
0.86884	0.07961	0.07603

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.577	0.000
C2	0.889	-0.650	0.000
C3	2.369	-0.273	0.000
Cl4	-1.736	0.162	0.000
H5	0.193	1.188	0.883
H6	0.193	1.188	-0.883
H7	0.652	-1.260	-0.877
H8	0.652	-1.260	0.877
H9	3.003	-1.162	0.000
H10	2.630	0.317	-0.882
H11	2.630	0.317	0.882

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5155	2.5169	1.7845	1.0911	1.0911	2.1372	2.1372	3.4700	2.7864	2.7864
C2	1.5155		1.5270	2.7477	2.1550	2.1550	1.0940	1.0940	2.1744	2.1783	2.1783
C3	2.5169	1.5270		4.1276	2.7657	2.7657	2.1661	2.1661	1.0920	1.0932	1.0932
Cl4	1.7845	2.7477	4.1276		2.3564	2.3564	2.9137	2.9137	4.9198	4.4568	4.4568
H5	1.0911	2.1550	2.7657	2.3564		1.7659	3.0496	2.4908	3.7680	3.1328	2.5880
H6	1.0911	2.1550	2.7657	2.3564	1.7659		2.4908	3.0496	3.7680	2.5880	3.1328
H7	2.1372	1.0940	2.1661	2.9137	3.0496	2.4908		1.7532	2.5109	2.5302	3.0815
H8	2.1372	1.0940	2.1661	2.9137	2.4908	3.0496	1.7532		2.5109	3.0815	2.5302
H9	3.4700	2.1744	1.0920	4.9198	3.7680	3.7680	2.5109	2.5109		1.7625	1.7625
H10	2.7864	2.1783	1.0932	4.4568	3.1328	2.5880	2.5302	3.0815	1.7625		1.7647
H11	2.7864	2.1783	1.0932	4.4568	2.5880	3.1328	3.0815	2.5302	1.7625	1.7647

More geometry information

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at G3

	hartrees
Energy at 0K	-578.458439
Energy at 298.15K	-578.466704
Nuclear repulsion energy	162.364809

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 HF/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	3342	3149	17.66
2	A	3292	3102	44.12
3	A	3284	3094	33.99
4	A	3269	3080	46.69
5	A	3247	3059	6.23
6	A	3209	3023	23.29
7	A	3199	3014	35.88
8	A	1651	1556	3.14
9	A	1647	1552	5.52
10	A	1632	1538	4.95
11	A	1627	1533	1.67
12	A	1572	1481	4.12
13	A	1522	1434	1.02
14	A	1475	1389	49.46
15	A	1411	1330	3.22
16	A	1355	1277	0.93
17	A	1212	1142	0.16
18	A	1188	1119	0.80
19	A	1128	1063	3.70
20	A	977	921	4.61
21	A	925	871	8.69
22	A	862	813	17.48
23	A	706	665	37.04
24	A	454	427	2.24
25	A	316	298	0.73
26	A	231	218	1.08
27	A	140	132	1.19

Unscaled Zero Point Vibrational Energy (zpe) 22435.9 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 21139.1 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=FULL/6-31G*

A	B	C
0.39842	0.11076	0.09532

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.187	0.877	0.310
C2	-1.138	0.564	-0.359
C3	-1.791	-0.716	0.145
Cl4	1.439	-0.347	-0.068
H5	0.581	1.838	-0.025
H6	0.084	0.899	1.396
H7	-1.800	1.418	-0.168
H8	-0.989	0.514	-1.442
H9	-2.758	-0.874	-0.340
H10	-1.162	-1.584	-0.061
H11	-1.960	-0.668	1.225

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5172	2.5457	1.7908	1.0909	1.0918	2.1139	2.1408	3.4872	2.8315	2.7994
C2	1.5172		1.5227	2.7485	2.1659	2.1649	1.0971	1.0946	2.1655	2.1686	2.1681
C3	2.5457	1.5227		3.2581	3.4901	2.7732	2.1573	2.1627	1.0928	1.0917	1.0941
Cl4	1.7908	2.7485	3.2581		2.3474	2.3517	3.6894	2.9192	4.2382	2.8804	3.6509
H5	1.0909	2.1659	3.4901	2.3474		1.7745	2.4216	2.4950	4.3128	3.8409	3.7814
H6	1.0918	2.1649	2.7732	2.3517	1.7745		2.5032	3.0586	3.7726	3.1373	2.5812
H7	2.1139	1.0971	2.1573	3.6894	2.4216	2.5032		1.7598	2.4900	3.0712	2.5135
H8	2.1408	1.0946	2.1627	2.9192	2.4950	3.0586	1.7598		2.5041	2.5181	3.0748
H9	3.4872	2.1655	1.0928	4.2382	4.3128	3.7726	2.4900	2.5041		1.7687	1.7685
H10	2.8315	2.1686	1.0917	2.8804	3.8409	3.1373	3.0712	2.5181	1.7687		1.7696
H11	2.7994	2.1681	1.0941	3.6509	3.7814	2.5812	2.5135	3.0748	1.7685	1.7696

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	114.355		C1	C2	H7	106.476
C1	C2	H8	109.134		C2	C1	Cl4	112.608
C2	C1	H5	111.285		C2	C1	H6	111.689
C2	C3	H9	110.413		C2	C3	H10	111.430
C2	C3	H11	111.072		C3	C2	H7	109.481
C3	C2	H8	110.299		Cl4	C1	H5	105.789
Cl4	C1	H6	106.178		H5	C1	H6	108.976
H7	C2	H8	106.763		H9	C3	H10	107.965
H9	C3	H11	107.783		H10	C3	H11	108.039

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability