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

Energy calculated at CCD/6-31+G**

	hartrees
Energy at 0K	-577.801653
Energy at 298.15K	-577.809394
Nuclear repulsion energy	158.654184

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 CCD/6-31+G**

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'	3196	3011	30.54
2	A'	3154	2972	26.89
3	A'	3125	2945	12.01
4	A'	3105	2926	25.83
5	A'	1558	1468	5.47
6	A'	1543	1454	0.67
7	A'	1540	1451	2.69
8	A'	1471	1386	1.17
9	A'	1440	1357	14.36
10	A'	1346	1268	25.12
11	A'	1157	1090	0.26
12	A'	1086	1024	1.37
13	A'	940	886	10.33
14	A'	791	745	28.43
15	A'	376	354	2.02
16	A'	243	229	2.02
17	A"	3220	3034	22.80
18	A"	3189	3005	35.72
19	A"	3167	2984	0.13
20	A"	1548	1458	7.63
21	A"	1354	1276	0.03
22	A"	1290	1216	0.84
23	A"	1143	1077	1.00
24	A"	899	847	0.03
25	A"	770	726	1.48
26	A"	240	226	0.01
27	A"	121	114	1.50

Unscaled Zero Point Vibrational Energy (zpe) 21505.3 cm^-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 20264.4 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 CCD/6-31+G**

A	B	C
0.86980	0.07911	0.07557

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

Geometric Data calculated at CCD/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.585	0.000
C2	0.894	-0.644	0.000
C3	2.372	-0.252	0.000
Cl4	-1.737	0.144	0.000
H5	0.174	1.194	0.885
H6	0.174	1.194	-0.885
H7	0.667	-1.252	-0.878
H8	0.667	-1.252	0.878
H9	3.007	-1.139	0.000
H10	2.623	0.338	-0.883
H11	2.623	0.338	0.883

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5201	2.5158	1.7923	1.0884	1.0884	2.1422	2.1422	3.4656	2.7784	2.7784
C2	1.5201		1.5292	2.7474	2.1640	2.1640	1.0916	1.0916	2.1692	2.1756	2.1756
C3	2.5158	1.5292		4.1289	2.7765	2.7765	2.1633	2.1633	1.0901	1.0916	1.0916
Cl4	1.7923	2.7474	4.1289		2.3536	2.3536	2.9153	2.9153	4.9143	4.4529	4.4529
H5	1.0884	2.1640	2.7765	2.3536		1.7692	3.0553	2.4958	3.7750	3.1391	2.5941
H6	1.0884	2.1640	2.7765	2.3536	1.7692		2.4958	3.0553	3.7750	2.5941	3.1391
H7	2.1422	1.0916	2.1633	2.9153	3.0553	2.4958		1.7554	2.5017	2.5213	3.0753
H8	2.1422	1.0916	2.1633	2.9153	2.4958	3.0553	1.7554		2.5017	3.0753	2.5213
H9	3.4656	2.1692	1.0901	4.9143	3.7750	3.7750	2.5017	2.5017		1.7635	1.7635
H10	2.7784	2.1756	1.0916	4.4529	3.1391	2.5941	2.5213	3.0753	1.7635		1.7662
H11	2.7784	2.1756	1.0916	4.4529	2.5941	3.1391	3.0753	2.5213	1.7635	1.7662

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	111.186		C1	C2	H7	109.110
C1	C2	H8	109.110		C2	C1	Cl4	111.813
C2	C1	H5	111.034		C2	C1	H6	111.034
C2	C3	H9	110.709		C2	C3	H10	111.127
C2	C3	H11	111.127		C3	C2	H7	110.149
C3	C2	H8	110.149		Cl4	C1	H5	107.022
Cl4	C1	H6	107.022		H5	C1	H6	108.728
H7	C2	H8	107.035		H9	C3	H10	107.868
H9	C3	H11	107.868		H10	C3	H11	108.002

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/6-31+G**

	hartrees
Energy at 0K	-577.801408
Energy at 298.15K	-577.809259
Nuclear repulsion energy	162.640051

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 CCD/6-31+G**

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	3221	3035	13.91
2	A	3209	3023	24.02
3	A	3190	3006	38.81
4	A	3162	2979	27.16
5	A	3151	2969	5.74
6	A	3110	2931	19.50
7	A	3104	2925	28.66
8	A	1556	1466	5.57
9	A	1549	1459	5.42
10	A	1533	1445	3.90
11	A	1530	1442	4.38
12	A	1475	1389	5.83
13	A	1432	1350	0.44
14	A	1397	1316	37.57
15	A	1327	1250	1.38
16	A	1278	1205	0.69
17	A	1152	1085	0.38
18	A	1126	1061	0.95
19	A	1091	1028	2.69
20	A	932	878	6.20
21	A	896	845	3.82
22	A	821	774	12.87
23	A	703	663	14.50
24	A	434	409	1.19
25	A	303	286	0.35
26	A	223	210	0.79
27	A	135	127	0.83

Unscaled Zero Point Vibrational Energy (zpe) 21518.1 cm^-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 20276.5 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 CCD/6-31+G**

A	B	C
0.39814	0.10983	0.09457

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

Geometric Data calculated at CCD/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.189	0.878	0.309
C2	-1.142	0.565	-0.358
C3	-1.801	-0.717	0.145
Cl4	1.445	-0.347	-0.068
H5	0.579	1.836	-0.027
H6	0.086	0.901	1.393
H7	-1.800	1.417	-0.161
H8	-0.999	0.519	-1.440
H9	-2.770	-0.864	-0.333
H10	-1.182	-1.588	-0.069
H11	-1.961	-0.672	1.224

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5214	2.5555	1.7953	1.0874	1.0888	2.1136	2.1448	3.4927	2.8465	2.8041
C2	1.5214		1.5269	2.7589	2.1645	2.1648	1.0945	1.0921	2.1658	2.1725	2.1692
C3	2.5555	1.5269		3.2743	3.4942	2.7812	2.1564	2.1636	1.0902	1.0893	1.0920
Cl4	1.7953	2.7589	3.2743		2.3489	2.3540	3.6953	2.9338	4.2549	2.9057	3.6581
H5	1.0874	2.1645	3.4942	2.3489		1.7705	2.4190	2.4938	4.3118	3.8499	3.7826
H6	1.0888	2.1648	2.7812	2.3540	1.7705		2.4975	3.0574	3.7744	3.1525	2.5872
H7	2.1136	1.0945	2.1564	3.6953	2.4190	2.4975		1.7562	2.4844	3.0693	2.5121
H8	2.1448	1.0921	2.1636	2.9338	2.4938	3.0574	1.7562		2.5040	2.5197	3.0725
H9	3.4927	2.1658	1.0902	4.2549	4.3118	3.7744	2.4844	2.5040		1.7649	1.7649
H10	2.8465	2.1725	1.0893	2.9057	3.8499	3.1525	3.0693	2.5197	1.7649		1.7658
H11	2.8041	2.1692	1.0920	3.6581	3.7826	2.5872	2.5121	3.0725	1.7649	1.7658

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	113.936		C1	C2	H7	106.658
C1	C2	H8	109.195		C2	C1	Cl4	112.312
C2	C1	H5	111.040		C2	C1	H6	110.985
C2	C3	H9	110.590		C2	C3	H10	111.182
C2	C3	H11	110.751		C3	C2	H7	109.589
C3	C2	H8	110.303		Cl4	C1	H5	106.544
Cl4	C1	H6	106.847		H5	C1	H6	108.898
H7	C2	H8	106.867		H9	C3	H10	108.145
H9	C3	H11	107.954		H10	C3	H11	108.100

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability