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

Vibrational Frequencies calculated at CCSD/6-31G**

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

Geometric Data calculated at CCSD/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCSD/6-31G**

	hartrees
Energy at 0K	-193.797901
Energy at 298.15K
HF Energy	-193.127068
Nuclear repulsion energy	132.891845

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 CCSD/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	3914	3651	16.95
2	A	3213	2997	25.35
3	A	3183	2969	50.21
4	A	3155	2942	23.29
5	A	3111	2902	26.78
6	A	3108	2898	56.54
7	A	3091	2882	42.03
8	A	3054	2848	58.75
9	A	1588	1481	3.03
10	A	1569	1464	5.48
11	A	1555	1450	5.14
12	A	1541	1437	1.30
13	A	1506	1405	6.58
14	A	1472	1373	2.20
15	A	1428	1332	2.41
16	A	1364	1272	19.65
17	A	1306	1218	1.20
18	A	1287	1200	49.05
19	A	1202	1121	8.29
20	A	1158	1080	8.62
21	A	1110	1035	41.63
22	A	1020	952	34.58
23	A	954	890	2.49
24	A	897	837	1.40
25	A	795	742	0.78
26	A	490	457	8.27
27	A	336	313	11.84
28	A	268	250	114.06
29	A	239	223	3.56
30	A	148	138	7.65

Unscaled Zero Point Vibrational Energy (zpe) 24530.7 cm^-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 22877.3 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 CCSD/6-31G**

A	B	C
0.47641	0.17318	0.14544

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

Geometric Data calculated at CCSD/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.527	-0.520	0.130
C2	-0.634	0.647	-0.288
C3	0.768	0.550	0.289
O4	1.367	-0.641	-0.216
H5	-2.524	-0.424	-0.302
H6	-1.634	-0.556	1.216
H7	-1.097	-1.464	-0.199
H8	-0.554	0.686	-1.377
H9	-1.074	1.595	0.035
H10	0.717	0.527	1.386
H11	1.352	1.433	0.003
H12	2.237	-0.729	0.184

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5271	2.5371	2.9167	1.0906	1.0922	1.0885	2.1610	2.1645	2.7761	3.4812	3.7699
C2	1.5271		1.5196	2.3809	2.1718	2.1694	2.1630	1.0926	1.0937	2.1540	2.1562	3.2186
C3	2.5371	1.5196		1.4262	3.4835	2.8018	2.7882	2.1310	2.1328	1.0978	1.0966	1.9508
O4	2.9167	2.3809	1.4262		3.8973	3.3259	2.5973	2.6068	3.3198	2.0868	2.0858	0.9618
H5	1.0906	2.1718	3.4835	3.8973		1.7649	1.7687	2.5033	2.5082	3.7753	4.3087	4.7949
H6	1.0922	2.1694	2.8018	3.3259	1.7649		1.7651	3.0708	2.5161	2.5932	3.7872	4.0096
H7	1.0885	2.1630	2.7882	2.5973	1.7687	1.7651		2.5110	3.0680	3.1248	3.7989	3.4351
H8	2.1610	1.0926	2.1310	2.6068	2.5033	3.0708	2.5110		1.7582	3.0446	2.4686	3.4963
H9	2.1645	1.0937	2.1328	3.3198	2.5082	2.5161	3.0680	1.7582		2.4838	2.4321	4.0478
H10	2.7761	2.1540	1.0978	2.0868	3.7753	2.5932	3.1248	3.0446	2.4838		1.7712	2.3096
H11	3.4812	2.1562	1.0966	2.0858	4.3087	3.7872	3.7989	2.4686	2.4321	1.7712		2.3429
H12	3.7699	3.2186	1.9508	0.9618	4.7949	4.0096	3.4351	3.4963	4.0478	2.3096	2.3429

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.764		C1	C2	H8	110.047
C1	C2	H9	110.260		C2	C1	H5	111.027
C2	C1	H6	110.740		C2	C1	H7	110.454
C2	C3	O4	107.809		C2	C3	H10	109.715
C2	C3	H11	109.956		C3	C2	H8	108.219
C3	C2	H9	108.296		C3	O4	H12	107.969
O4	C3	H10	110.872		O4	C3	H11	110.861
H5	C1	H6	107.911		H5	C1	H7	108.521
H6	C1	H7	108.085		H8	C2	H9	107.064
H10	C3	H11	107.633

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability