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

Energy calculated at CBS-Q

	hartrees
Energy at 0K	-578.016012
Energy at 298.15K	-578.009685
Nuclear repulsion energy	158.437136

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 CBS-Q

Rotational Constants (cm^-1) from geometry optimized at CBS-Q
See section I.F.4 to change rotational constant units

Geometric Data calculated at CBS-Q

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CBS-Q

	hartrees
Energy at 0K	-578.015696
Energy at 298.15K	-578.023952
Nuclear repulsion energy	162.147656

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 CBS-Q

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	3329	3329	17.24
2	A	3281	3281	39.84
3	A	3268	3268	43.71
4	A	3258	3258	38.65
5	A	3236	3236	5.39
6	A	3194	3194	20.87
7	A	3186	3186	37.43
8	A	1642	1642	3.34
9	A	1637	1637	5.60
10	A	1621	1621	4.49
11	A	1617	1617	2.11
12	A	1559	1559	4.27
13	A	1510	1510	0.97
14	A	1462	1462	47.57
15	A	1402	1402	3.89
16	A	1346	1346	0.95
17	A	1204	1204	0.15
18	A	1180	1180	0.83
19	A	1122	1122	3.97
20	A	970	970	5.14
21	A	921	921	8.79
22	A	856	856	18.40
23	A	704	704	36.54
24	A	451	451	2.23
25	A	315	315	0.76
26	A	231	231	1.09
27	A	140	140	1.19

Unscaled Zero Point Vibrational Energy (zpe) 22321.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 22321.4 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 CBS-Q

A	B	C
0.39527	0.11023	0.09483

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

Geometric Data calculated at CBS-Q

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.187	0.873	0.313
C2	-1.143	0.562	-0.362
C3	-1.825	-0.709	0.145
Cl4	1.459	-0.347	-0.068
H5	0.583	1.824	-0.018
H6	0.096	0.886	1.392
H7	-1.791	1.420	-0.179
H8	-0.992	0.506	-1.437
H9	-2.786	-0.846	-0.346
H10	-1.220	-1.590	-0.050
H11	-2.005	-0.656	1.218

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5232	2.5649	1.8038	1.0820	1.0828	2.1097	2.1420	3.4963	2.8596	2.8218
C2	1.5232		1.5287	2.7718	2.1656	2.1718	1.0908	1.0876	2.1632	2.1751	2.1729
C3	2.5649	1.5287		3.3110	3.4987	2.7914	2.1543	2.1620	1.0876	1.0861	1.0890
Cl4	1.8038	2.7718	3.3110		2.3418	2.3474	3.7009	2.9344	4.2829	2.9535	3.7084
H5	1.0820	2.1656	3.4987	2.3418		1.7620	2.4128	2.4964	4.3107	3.8607	3.7918
H6	1.0828	2.1718	2.7914	2.3474	1.7620		2.5130	3.0553	3.7853	3.1534	2.6128
H7	2.1097	1.0908	2.1543	3.7009	2.4128	2.5130		1.7481	2.4808	3.0663	2.5121
H8	2.1420	1.0876	2.1620	2.9344	2.4964	3.0553	1.7481		2.4967	2.5233	3.0704
H9	3.4963	2.1632	1.0876	4.2829	4.3107	3.7853	2.4808	2.4967		1.7581	1.7583
H10	2.8596	2.1751	1.0861	2.9535	3.8607	3.1534	3.0663	2.5233	1.7581		1.7597
H11	2.8218	2.1729	1.0890	3.7084	3.7918	2.6128	2.5121	3.0704	1.7583	1.7597

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	114.372		C1	C2	H7	106.445
C1	C2	H8	109.114		C2	C1	Cl4	112.569
C2	C1	H5	111.337		C2	C1	H6	111.785
C2	C3	H9	110.411		C2	C3	H10	111.455
C2	C3	H11	111.106		C3	C2	H7	109.522
C3	C2	H8	110.319		Cl4	C1	H5	105.751
Cl4	C1	H6	106.111		H5	C1	H6	108.960
H7	C2	H8	106.731		H9	C3	H10	107.959
H9	C3	H11	107.769		H10	C3	H11	107.998

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability