All results from a given calculation for C₃H₇OH (1-Propanol)

Vibrational Frequencies calculated at CISD/6-31G

Rotational Constants (cm^-1) from geometry optimized at CISD/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at CISD/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CISD/6-31G

	hartrees
Energy at 0K	-193.415911
Energy at 298.15K
HF Energy	-193.030581
Nuclear repulsion energy	131.557957

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 CISD/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	3788	3552	7.83
2	A	3196	2997	25.09
3	A	3159	2962	64.51
4	A	3135	2940	23.25
5	A	3103	2910	63.01
6	A	3093	2901	46.56
7	A	3085	2893	17.82
8	A	3060	2870	44.48
9	A	1613	1513	2.21
10	A	1600	1500	8.10
11	A	1585	1486	6.84
12	A	1577	1479	1.55
13	A	1518	1423	7.75
14	A	1499	1405	2.36
15	A	1469	1377	1.08
16	A	1382	1296	10.37
17	A	1324	1242	7.36
18	A	1295	1215	36.75
19	A	1212	1136	8.08
20	A	1162	1089	0.62
21	A	1110	1041	42.47
22	A	1006	943	52.70
23	A	974	914	8.86
24	A	895	840	1.15
25	A	814	763	1.36
26	A	493	463	10.57
27	A	337	316	14.22
28	A	271	254	167.09
29	A	234	219	6.30
30	A	146	137	11.35

Unscaled Zero Point Vibrational Energy (zpe) 24566.2 cm^-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 23038.2 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 CISD/6-31G

A	B	C
0.46501	0.16981	0.14245

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

Geometric Data calculated at CISD/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.539	-0.530	0.133
C2	-0.642	0.646	-0.297
C3	0.764	0.574	0.297
O4	1.388	-0.644	-0.213
H5	-2.535	-0.446	-0.316
H6	-1.660	-0.549	1.224
H7	-1.094	-1.478	-0.178
H8	-0.551	0.665	-1.390
H9	-1.095	1.600	0.007
H10	0.713	0.546	1.395
H11	1.351	1.453	0.001
H12	2.271	-0.777	0.162

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5400	2.5585	2.9495	1.0955	1.0972	1.0928	2.1735	2.1786	2.7966	3.5070	3.8185
C2	1.5400		1.5283	2.4073	2.1847	2.1857	2.1745	1.0963	1.0986	2.1705	2.1710	3.2751
C3	2.5585	1.5283		1.4605	3.5062	2.8274	2.8077	2.1403	2.1428	1.0993	1.0981	2.0286
O4	2.9495	2.4073	1.4605		3.9290	3.3712	2.6180	2.6189	3.3540	2.1113	2.1087	0.9688
H5	1.0955	2.1847	3.5062	3.9290		1.7733	1.7779	2.5148	2.5218	3.8024	4.3362	4.8412
H6	1.0972	2.1857	2.8274	3.3712	1.7733		1.7745	3.0879	2.5326	2.6196	3.8170	4.0791
H7	1.0928	2.1745	2.8077	2.6180	1.7779	1.7745		2.5210	3.0829	3.1361	3.8207	3.4541
H8	2.1735	1.0963	2.1403	2.6189	2.5148	3.0879	2.5210		1.7667	3.0602	2.4840	3.5287
H9	2.1786	1.0986	2.1428	3.3540	2.5218	2.5326	3.0829	1.7667		2.5109	2.4503	4.1237
H10	2.7966	2.1705	1.0993	2.1113	3.8024	2.6196	3.1361	3.0602	2.5109		1.7808	2.3873
H11	3.5070	2.1710	1.0981	2.1087	4.3362	3.8170	3.8207	2.4840	2.4503	1.7808		2.4180
H12	3.8185	3.2751	2.0286	0.9688	4.8412	4.0791	3.4541	3.5287	4.1237	2.3873	2.4180

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.994		C1	C2	H8	109.924
C1	C2	H9	110.189		C2	C1	H5	110.853
C2	C1	H6	110.835		C2	C1	H7	110.211
C2	C3	O4	107.280		C2	C3	H10	110.323
C2	C3	H11	110.431		C3	C2	H8	108.138
C3	C2	H9	108.205		C3	O4	H12	111.645
O4	C3	H10	110.337		O4	C3	H11	110.205
H5	C1	H6	107.939		H5	C1	H7	108.670
H6	C1	H7	108.246		H8	C2	H9	107.197
H10	C3	H11	108.273

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability