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

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-577.658016
Energy at 298.15K	-577.665821
Nuclear repulsion energy	158.970794

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 CID/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'	3235	2988	28.70
2	A'	3207	2962	23.49
3	A'	3171	2929	11.31
4	A'	3151	2910	21.05
5	A'	1600	1478	6.04
6	A'	1585	1464	0.47
7	A'	1582	1461	2.95
8	A'	1510	1395	1.49
9	A'	1473	1361	14.37
10	A'	1374	1270	22.59
11	A'	1185	1094	0.83
12	A'	1108	1024	1.78
13	A'	961	888	12.09
14	A'	805	744	36.18
15	A'	384	355	2.66
16	A'	250	231	2.14
17	A"	3269	3020	20.26
18	A"	3229	2983	35.67
19	A"	3208	2963	0.01
20	A"	1590	1469	8.17
21	A"	1394	1287	0.03
22	A"	1326	1225	0.38
23	A"	1174	1085	1.07
24	A"	920	850	0.09
25	A"	787	727	2.99
26	A"	249	230	0.01
27	A"	127	118	1.67

Unscaled Zero Point Vibrational Energy (zpe) 21927.0 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 20254.0 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 CID/6-31G*

A	B	C
0.87193	0.07948	0.07592

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

Geometric Data calculated at CID/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.584	0.000
C2	0.893	-0.642	0.000
C3	2.367	-0.250	0.000
Cl4	-1.733	0.142	0.000
H5	0.169	1.195	0.882
H6	0.169	1.195	-0.882
H7	0.665	-1.250	-0.876
H8	0.665	-1.250	0.876
H9	3.001	-1.135	0.000
H10	2.619	0.340	-0.882
H11	2.619	0.340	0.882

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5168	2.5095	1.7888	1.0867	1.0867	2.1385	2.1385	3.4588	2.7745	2.7745
C2	1.5168		1.5255	2.7407	2.1632	2.1632	1.0903	1.0903	2.1652	2.1734	2.1734
C3	2.5095	1.5255		4.1189	2.7746	2.7746	2.1601	2.1601	1.0893	1.0906	1.0906
Cl4	1.7888	2.7407	4.1189		2.3465	2.3465	2.9077	2.9077	4.9037	4.4454	4.4454
H5	1.0867	2.1632	2.7746	2.3465		1.7650	3.0525	2.4953	3.7726	3.1383	2.5954
H6	1.0867	2.1632	2.7746	2.3465	1.7650		2.4953	3.0525	3.7726	2.5954	3.1383
H7	2.1385	1.0903	2.1601	2.9077	3.0525	2.4953		1.7515	2.4980	2.5201	3.0725
H8	2.1385	1.0903	2.1601	2.9077	2.4953	3.0525	1.7515		2.4980	3.0725	2.5201
H9	3.4588	2.1652	1.0893	4.9037	3.7726	3.7726	2.4980	2.4980		1.7610	1.7610
H10	2.7745	2.1734	1.0906	4.4454	3.1383	2.5954	2.5201	3.0725	1.7610		1.7636
H11	2.7745	2.1734	1.0906	4.4454	2.5954	3.1383	3.0725	2.5201	1.7610	1.7636

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	111.147		C1	C2	H7	109.126
C1	C2	H8	109.126		C2	C1	Cl4	111.748
C2	C1	H5	111.303		C2	C1	H6	111.303
C2	C3	H9	110.699		C2	C3	H10	111.273
C2	C3	H11	111.273		C3	C2	H7	110.230
C3	C2	H8	110.230		Cl4	C1	H5	106.827
Cl4	C1	H6	106.827		H5	C1	H6	108.606
H7	C2	H8	106.876		H9	C3	H10	107.767
H9	C3	H11	107.767		H10	C3	H11	107.906

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-577.657673
Energy at 298.15K	-577.665587
Nuclear repulsion energy	162.876231

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 CID/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	3270	3021	13.51
2	A	3248	3001	22.44
3	A	3230	2983	37.94
4	A	3211	2966	24.09
5	A	3197	2953	3.54
6	A	3156	2915	16.33
7	A	3148	2908	24.45
8	A	1597	1475	6.07
9	A	1591	1470	6.28
10	A	1576	1456	4.11
11	A	1574	1454	4.27
12	A	1515	1399	6.32
13	A	1469	1357	0.45
14	A	1427	1319	35.90
15	A	1364	1260	1.50
16	A	1313	1213	0.69
17	A	1181	1091	0.31
18	A	1156	1067	1.26
19	A	1115	1030	2.71
20	A	955	882	7.33
21	A	915	846	5.34
22	A	843	778	17.72
23	A	715	660	18.09
24	A	446	412	1.35
25	A	311	287	0.58
26	A	230	213	1.00
27	A	140	130	0.98

Unscaled Zero Point Vibrational Energy (zpe) 21946.4 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 20271.9 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 CID/6-31G*

A	B	C
0.40142	0.10976	0.09473

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

Geometric Data calculated at CID/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.188	0.873	0.311
C2	-1.138	0.562	-0.359
C3	-1.805	-0.711	0.145
Cl4	1.445	-0.346	-0.068
H5	0.580	1.829	-0.020
H6	0.089	0.891	1.393
H7	-1.792	1.418	-0.174
H8	-0.988	0.509	-1.438
H9	-2.767	-0.858	-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		1.5179	2.5507	1.7917	1.0859	1.0869	2.1105	2.1390	3.4869	2.8400	2.8059
C2	1.5179		1.5231	2.7540	2.1618	2.1642	1.0932	1.0906	2.1617	2.1689	2.1675
C3	2.5507	1.5231		3.2775	3.4885	2.7766	2.1531	2.1594	1.0894	1.0884	1.0909
Cl4	1.7917	2.7540	3.2775		2.3419	2.3467	3.6888	2.9210	4.2529	2.9098	3.6723
H5	1.0859	2.1618	3.4885	2.3419		1.7663	2.4128	2.4927	4.3053	3.8449	3.7800
H6	1.0869	2.1642	2.7766	2.3467	1.7663		2.5042	3.0532	3.7725	3.1398	2.5906
H7	2.1105	1.0932	2.1531	3.6888	2.4128	2.5042		1.7525	2.4824	3.0655	2.5101
H8	2.1390	1.0906	2.1594	2.9210	2.4927	3.0532	1.7525		2.4972	2.5172	3.0693
H9	3.4869	2.1617	1.0894	4.2529	4.3053	3.7725	2.4824	2.4972		1.7625	1.7625
H10	2.8400	2.1689	1.0884	2.9098	3.8449	3.1398	3.0655	2.5172	1.7625		1.7636
H11	2.8059	2.1675	1.0909	3.6723	3.7800	2.5906	2.5101	3.0693	1.7625	1.7636

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	114.024		C1	C2	H7	106.724
C1	C2	H8	109.068		C2	C1	Cl4	112.371
C2	C1	H5	111.165		C2	C1	H6	111.298
C2	C3	H9	110.577		C2	C3	H10	111.211
C2	C3	H11	110.951		C3	C2	H7	109.664
C3	C2	H8	110.316		Cl4	C1	H5	106.346
Cl4	C1	H6	106.644		H5	C1	H6	108.766
H7	C2	H8	106.737		H9	C3	H10	108.056
H9	C3	H11	107.872		H10	C3	H11	108.046

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability