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

Energy calculated at MP2=FULL/aug-cc-pVDZ

	hartrees
Energy at 0K	-577.821540
Energy at 298.15K	-577.829204
Nuclear repulsion energy	157.979485

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 MP2=FULL/aug-cc-pVDZ

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'	3166	3068	22.63
2	A'	3109	3013	25.28
3	A'	3086	2991	7.83
4	A'	3066	2971	21.46
5	A'	1497	1451	6.16
6	A'	1482	1437	0.50
7	A'	1477	1432	1.65
8	A'	1396	1353	1.60
9	A'	1361	1319	8.71
10	A'	1274	1235	20.42
11	A'	1130	1095	0.21
12	A'	1067	1034	1.16
13	A'	918	890	13.33
14	A'	760	736	31.87
15	A'	367	356	2.32
16	A'	236	229	1.85
17	A"	3183	3085	15.85
18	A"	3158	3061	25.74
19	A"	3137	3040	0.04
20	A"	1492	1446	7.29
21	A"	1312	1272	0.01
22	A"	1240	1202	0.39
23	A"	1095	1062	0.76
24	A"	867	840	0.06
25	A"	748	725	2.22
26	A"	236	229	0.01
27	A"	118	114	1.46

Unscaled Zero Point Vibrational Energy (zpe) 20988.8 cm^-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 20342.4 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 MP2=FULL/aug-cc-pVDZ

A	B	C
0.85510	0.07880	0.07524

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

Geometric Data calculated at MP2=FULL/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.590	0.000
C2	0.904	-0.634	0.000
C3	2.379	-0.217	0.000
Cl4	-1.744	0.116	0.000
H5	0.154	1.207	0.896
H6	0.154	1.207	-0.896
H7	0.678	-1.246	-0.886
H8	0.678	-1.246	0.886
H9	3.034	-1.100	0.000
H10	2.623	0.383	-0.891
H11	2.623	0.383	0.891

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5213	2.5124	1.8068	1.0985	1.0985	2.1489	2.1489	3.4730	2.7775	2.7775
C2	1.5213		1.5333	2.7514	2.1801	2.1801	1.1010	1.1010	2.1806	2.1866	2.1866
C3	2.5124	1.5333		4.1362	2.7898	2.7898	2.1773	2.1773	1.0996	1.1011	1.1011
Cl4	1.8068	2.7514	4.1362		2.3646	2.3646	2.9163	2.9163	4.9298	4.4640	4.4640
H5	1.0985	2.1801	2.7898	2.3646		1.7918	3.0773	2.5086	3.7976	3.1571	2.6028
H6	1.0985	2.1801	2.7898	2.3646	1.7918		2.5086	3.0773	3.7976	2.6028	3.1571
H7	2.1489	1.1010	2.1773	2.9163	3.0773	2.5086		1.7730	2.5214	2.5369	3.0976
H8	2.1489	1.1010	2.1773	2.9163	2.5086	3.0773	1.7730		2.5214	3.0976	2.5369
H9	3.4730	2.1806	1.0996	4.9298	3.7976	3.7976	2.5214	2.5214		1.7784	1.7784
H10	2.7775	2.1866	1.1011	4.4640	3.1571	2.6028	2.5369	3.0976	1.7784		1.7817
H11	2.7775	2.1866	1.1011	4.4640	2.6028	3.1571	3.0976	2.5369	1.7784	1.7817

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	110.671		C1	C2	H7	109.008
C1	C2	H8	109.008		C2	C1	Cl4	111.238
C2	C1	H5	111.628		C2	C1	H6	111.628
C2	C3	H9	110.754		C2	C3	H10	111.143
C2	C3	H11	111.143		C3	C2	H7	110.409
C3	C2	H8	110.409		Cl4	C1	H5	106.396
Cl4	C1	H6	106.396		H5	C1	H6	109.289
H7	C2	H8	107.254		H9	C3	H10	107.825
H9	C3	H11	107.825		H10	C3	H11	108.007

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/aug-cc-pVDZ

	hartrees
Energy at 0K	-577.821798
Energy at 298.15K	-577.829584
Nuclear repulsion energy	162.300462

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 MP2=FULL/aug-cc-pVDZ

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	3186	3088	8.83
2	A	3176	3078	17.12
3	A	3160	3063	29.37
4	A	3128	3031	14.72
5	A	3110	3014	13.00
6	A	3070	2975	19.30
7	A	3064	2970	22.28
8	A	1496	1450	5.82
9	A	1492	1446	5.57
10	A	1472	1427	3.33
11	A	1466	1421	3.97
12	A	1403	1360	5.55
13	A	1367	1325	0.18
14	A	1326	1285	25.91
15	A	1277	1238	3.45
16	A	1234	1196	0.63
17	A	1119	1084	1.41
18	A	1089	1055	0.71
19	A	1055	1022	2.39
20	A	912	884	8.42
21	A	874	847	1.97
22	A	792	768	16.16
23	A	678	657	15.06
24	A	425	412	1.17
25	A	298	289	0.54
26	A	221	214	0.99
27	A	134	129	0.72

Unscaled Zero Point Vibrational Energy (zpe) 21010.2 cm^-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 20363.1 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/aug-cc-pVDZ

A	B	C
0.38922	0.11103	0.09513

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

Geometric Data calculated at MP2=FULL/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.179	0.895	0.312
C2	-1.147	0.568	-0.362
C3	-1.779	-0.729	0.147
Cl4	1.438	-0.348	-0.069
H5	0.587	1.853	-0.032
H6	0.084	0.908	1.407
H7	-1.823	1.418	-0.166
H8	-0.992	0.520	-1.452
H9	-2.749	-0.909	-0.338
H10	-1.126	-1.589	-0.060
H11	-1.946	-0.680	1.235

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5224	2.5486	1.8101	1.0973	1.0989	2.1233	2.1498	3.4995	2.8304	2.8014
C2	1.5224		1.5297	2.7575	2.1833	2.1816	1.1043	1.1015	2.1790	2.1779	2.1786
C3	2.5486	1.5297		3.2463	3.5068	2.7818	2.1707	2.1761	1.0996	1.0990	1.1015
Cl4	1.8101	2.7575	3.2463		2.3605	2.3646	3.7097	2.9273	4.2327	2.8488	3.6420
H5	1.0973	2.1833	3.5068	2.3605		1.7936	2.4523	2.5069	4.3418	3.8454	3.8003
H6	1.0989	2.1816	2.7818	2.3646	1.7936		2.5240	3.0789	3.7913	3.1391	2.5839
H7	2.1233	1.1043	2.1707	3.7097	2.4523	2.5240		1.7745	2.5107	3.0889	2.5263
H8	2.1498	1.1015	2.1761	2.9273	2.5069	3.0789	1.7745		2.5235	2.5309	3.0932
H9	3.4995	2.1790	1.0996	4.2327	4.3418	3.7913	2.5107	2.5235		1.7812	1.7806
H10	2.8304	2.1779	1.0990	2.8488	3.8454	3.1391	3.0889	2.5309	1.7812		1.7814
H11	2.8014	2.1786	1.1015	3.6420	3.8003	2.5839	2.5263	3.0932	1.7806	1.7814

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	113.237		C1	C2	H7	106.791
C1	C2	H8	108.974		C2	C1	Cl4	111.384
C2	C1	H5	111.881		C2	C1	H6	111.647
C2	C3	H9	110.868		C2	C3	H10	110.825
C2	C3	H11	110.726		C3	C2	H7	109.942
C3	C2	H8	110.532		Cl4	C1	H5	105.946
Cl4	C1	H6	106.165		H5	C1	H6	109.508
H7	C2	H8	107.120		H9	C3	H10	108.223
H9	C3	H11	107.986		H10	C3	H11	108.102

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability