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

Vibrational Frequencies calculated at CID/3-21G*

Rotational Constants (cm^-1) from geometry optimized at CID/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at CID/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CID/3-21G*

	hartrees
Energy at 0K	-192.424589
Energy at 298.15K
HF Energy	-192.042700
Nuclear repulsion energy	132.113819

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/3-21G*

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	3649	3395	0.63
2	A	3220	2996	15.56
3	A	3180	2959	49.02
4	A	3164	2944	11.71
5	A	3130	2912	30.01
6	A	3115	2899	31.36
7	A	3103	2887	45.90
8	A	3074	2860	43.80
9	A	1643	1529	2.70
10	A	1629	1516	6.63
11	A	1611	1499	7.35
12	A	1594	1483	3.04
13	A	1528	1422	7.64
14	A	1500	1395	5.17
15	A	1465	1363	0.27
16	A	1402	1305	12.92
17	A	1335	1242	8.04
18	A	1310	1219	33.94
19	A	1212	1128	6.92
20	A	1169	1088	3.96
21	A	1075	1001	39.23
22	A	1017	947	35.92
23	A	983	915	5.13
24	A	879	818	2.93
25	A	816	760	1.10
26	A	496	461	8.89
27	A	341	317	17.10
28	A	282	262	136.45
29	A	253	235	3.37
30	A	162	151	7.41

Unscaled Zero Point Vibrational Energy (zpe) 24667.2 cm^-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 22952.8 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/3-21G*

A	B	C
0.45171	0.17683	0.14606

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

Geometric Data calculated at CID/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.499	-0.544	0.138
C2	-0.646	0.668	-0.296
C3	0.767	0.584	0.294
O4	1.344	-0.656	-0.222
H5	-2.481	-0.526	-0.341
H6	-1.643	-0.541	1.222
H7	-0.976	-1.458	-0.142
H8	-0.556	0.685	-1.384
H9	-1.113	1.605	0.024
H10	0.707	0.572	1.389
H11	1.358	1.456	-0.009
H12	2.222	-0.798	0.196

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5446	2.5364	2.8684	1.0924	1.0940	1.0891	2.1720	2.1862	2.7718	3.4909	3.7299
C2	1.5446		1.5336	2.3918	2.1899	2.1815	2.1569	1.0924	1.0937	2.1633	2.1725	3.2584
C3	2.5364	1.5336		1.4617	3.4908	2.8170	2.7198	2.1393	2.1558	1.0968	1.0960	2.0091
O4	2.8684	2.3918	1.4617		3.8294	3.3202	2.4564	2.6001	3.3475	2.1235	2.1221	0.9822
H5	1.0924	2.1899	3.4908	3.8294		1.7735	1.7810	2.5025	2.5585	3.7903	4.3334	4.7410
H6	1.0940	2.1815	2.8170	3.3202	1.7735		1.7739	3.0786	2.5136	2.6062	3.8093	4.0069
H7	1.0891	2.1569	2.7198	2.4564	1.7810	1.7739		2.5124	3.0697	3.0496	3.7356	3.2825
H8	2.1720	1.0924	2.1393	2.6001	2.5025	3.0786	2.5124		1.7714	3.0496	2.4795	3.5232
H9	2.1862	1.0937	2.1558	3.3475	2.5585	2.5136	3.0697	1.7714		2.4983	2.4757	4.1134
H10	2.7718	2.1633	1.0968	2.1235	3.7903	2.6062	3.0496	3.0496	2.4983		1.7774	2.3652
H11	3.4909	2.1725	1.0960	2.1221	4.3334	3.8093	3.7356	2.4795	2.4757	1.7774		2.4224
H12	3.7299	3.2584	2.0091	0.9822	4.7410	4.0069	3.2825	3.5232	4.1134	2.3652	2.4224

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	110.976		C1	C2	H8	109.717
C1	C2	H9	110.759		C2	C1	H5	111.136
C2	C1	H6	110.372		C2	C1	H7	108.733
C2	C3	O4	105.952		C2	C3	H10	109.540
C2	C3	H11	110.306		C3	C2	H8	107.929
C3	C2	H9	109.126		C3	O4	H12	109.004
O4	C3	H10	111.395		O4	C3	H11	111.332
H5	C1	H6	108.416		H5	C1	H7	109.454
H6	C1	H7	108.690		H8	C2	H9	108.249
H10	C3	H11	108.306

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability