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

Vibrational Frequencies calculated at CCSD(T)/6-31+G**

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

Geometric Data calculated at CCSD(T)/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCSD(T)/6-31+G**

	hartrees
Energy at 0K	-193.829102
Energy at 298.15K
HF Energy	-193.132289
Nuclear repulsion energy	132.459652

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(T)/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	3876	3720
2	A	3184	3055
3	A	3155	3028
4	A	3126	3000
5	A	3089	2964
6	A	3080	2955
7	A	3074	2950
8	A	3039	2917
9	A	1562	1499
10	A	1545	1482
11	A	1532	1470
12	A	1516	1455
13	A	1473	1413
14	A	1451	1393
15	A	1407	1350
16	A	1338	1284
17	A	1285	1233
18	A	1259	1208
19	A	1181	1133
20	A	1129	1083
21	A	1092	1048
22	A	996	956
23	A	939	901
24	A	885	849
25	A	783	752
26	A	482	462
27	A	329	316
28	A	252	241
29	A	230	221
30	A	140	134

Unscaled Zero Point Vibrational Energy (zpe) 24213.6 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 23235.4 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 CCSD(T)/6-31+G**

A	B	C
0.47491	0.17151	0.14440

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

Geometric Data calculated at CCSD(T)/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.534	-0.521	0.130
C2	-0.636	0.644	-0.293
C3	0.764	0.554	0.295
O4	1.378	-0.640	-0.216
H5	-2.530	-0.423	-0.306
H6	-1.643	-0.548	1.219
H7	-1.107	-1.472	-0.192
H8	-0.548	0.677	-1.384
H9	-1.077	1.596	0.025
H10	0.709	0.516	1.391
H11	1.352	1.436	0.010
H12	2.256	-0.725	0.173

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5304	2.5421	2.9341	1.0927	1.0944	1.0908	2.1674	2.1680	2.7735	3.4882	3.7956
C2	1.5304		1.5209	2.3895	2.1744	2.1730	2.1699	1.0948	1.0961	2.1589	2.1607	3.2338
C3	2.5421	1.5209		1.4369	3.4886	2.8045	2.8006	2.1341	2.1323	1.0985	1.0970	1.9696
O4	2.9341	2.3895	1.4369		3.9151	3.3456	2.6202	2.6091	3.3292	2.0898	2.0887	0.9648
H5	1.0927	2.1744	3.4886	3.9151		1.7689	1.7716	2.5099	2.5095	3.7755	4.3157	4.8202
H6	1.0944	2.1730	2.8045	3.3456	1.7689		1.7696	3.0779	2.5187	2.5872	3.7905	4.0411
H7	1.0908	2.1699	2.8006	2.6202	1.7716	1.7696		2.5195	3.0753	3.1232	3.8131	3.4645
H8	2.1674	1.0948	2.1341	2.6091	2.5099	3.0779	2.5195		1.7630	3.0506	2.4753	3.5008
H9	2.1680	1.0961	2.1323	3.3292	2.5095	2.5187	3.0753	1.7630		2.4944	2.4338	4.0645
H10	2.7735	2.1589	1.0985	2.0898	3.7755	2.5872	3.1232	3.0506	2.4944		1.7800	2.3278
H11	3.4882	2.1607	1.0970	2.0887	4.3157	3.7905	3.8131	2.4753	2.4338	1.7800		2.3487
H12	3.7956	3.2338	1.9696	0.9648	4.8202	4.0411	3.4645	3.5008	4.0645	2.3278	2.3487

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.838		C1	C2	H8	110.199
C1	C2	H9	110.170		C2	C1	H5	110.880
C2	C1	H6	110.667		C2	C1	H7	110.635
C2	C3	O4	107.741		C2	C3	H10	109.961
C2	C3	H11	110.191		C3	C2	H8	108.243
C3	C2	H9	108.034		C3	O4	H12	108.586
O4	C3	H10	110.307		O4	C3	H11	110.312
H5	C1	H6	107.950		H5	C1	H7	108.459
H6	C1	H7	108.150		H8	C2	H9	107.164
H10	C3	H11	108.332

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability