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

Vibrational Frequencies calculated at CID/Def2TZVPP

Rotational Constants (cm^-1) from geometry optimized at CID/Def2TZVPP
See section I.F.4 to change rotational constant units

Geometric Data calculated at CID/Def2TZVPP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CID/Def2TZVPP

	hartrees
Energy at 0K	-193.885522
Energy at 298.15K
HF Energy	-193.198514
Nuclear repulsion energy	133.794492

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/Def2TZVPP

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	4072	4072	50.71
2	A	3242	3242	24.79
3	A	3218	3218	49.38
4	A	3193	3193	18.34
5	A	3160	3160	64.54
6	A	3148	3148	39.21
7	A	3145	3145	4.03
8	A	3113	3113	54.93
9	A	1596	1596	2.67
10	A	1577	1577	7.83
11	A	1563	1563	6.80
12	A	1546	1546	2.18
13	A	1532	1532	3.81
14	A	1486	1486	3.39
15	A	1447	1447	0.95
16	A	1386	1386	21.90
17	A	1339	1339	2.03
18	A	1305	1305	47.93
19	A	1222	1222	9.83
20	A	1189	1189	20.86
21	A	1128	1128	39.57
22	A	1043	1043	32.05
23	A	967	967	2.00
24	A	909	909	1.52
25	A	808	808	0.64
26	A	496	496	8.34
27	A	338	338	7.33
28	A	259	259	108.05
29	A	234	234	5.48
30	A	145	145	8.16

Unscaled Zero Point Vibrational Energy (zpe) 24903.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 24903.7 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/Def2TZVPP

A	B	C
0.49018	0.17309	0.14643

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

Geometric Data calculated at CID/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.529	-0.512	0.126
C2	-0.629	0.638	-0.288
C3	0.761	0.536	0.292
O4	1.374	-0.626	-0.215
H5	-2.517	-0.406	-0.304
H6	-1.639	-0.549	1.204
H7	-1.118	-1.457	-0.199
H8	-0.548	0.676	-1.368
H9	-1.059	1.581	0.032
H10	0.703	0.494	1.378
H11	1.336	1.417	0.023
H12	2.235	-0.717	0.167

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5182	2.5244	2.9259	1.0824	1.0842	1.0809	2.1469	2.1480	2.7497	3.4566	3.7701
C2	1.5182		1.5098	2.3703	2.1575	2.1569	2.1534	1.0841	1.0848	2.1375	2.1374	3.2010
C3	2.5244	1.5098		1.4086	3.4625	2.7867	2.7828	2.1184	2.1150	1.0878	1.0864	1.9385
O4	2.9259	2.3703	1.4086		3.8986	3.3313	2.6269	2.5921	3.2949	2.0594	2.0577	0.9460
H5	1.0824	2.1575	3.4625	3.8986		1.7510	1.7534	2.4867	2.4878	3.7423	4.2759	4.7854
H6	1.0842	2.1569	2.7867	3.3313	1.7510		1.7514	3.0506	2.4991	2.5687	3.7563	4.0134
H7	1.0809	2.1534	2.7828	2.6269	1.7534	1.7514		2.4986	3.0481	3.0995	3.7863	3.4528
H8	2.1469	1.0841	2.1184	2.5921	2.4867	3.0506	2.4986		1.7440	3.0224	2.4565	3.4697
H9	2.1480	1.0848	2.1150	3.2949	2.4878	2.4991	3.0481	1.7440		2.4695	2.4013	4.0188
H10	2.7497	2.1375	1.0878	2.0594	3.7423	2.5687	3.0995	3.0224	2.4695		1.7575	2.2971
H11	3.4566	2.1374	1.0864	2.0577	4.2759	3.7563	3.7863	2.4565	2.4013	1.7575		2.3200
H12	3.7701	3.2010	1.9385	0.9460	4.7854	4.0134	3.4528	3.4697	4.0188	2.2971	2.3200

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.954		C1	C2	H8	110.059
C1	C2	H9	110.100		C2	C1	H5	111.003
C2	C1	H6	110.850		C2	C1	H7	110.766
C2	C3	O4	108.573		C2	C3	H10	109.675
C2	C3	H11	109.755		C3	C2	H8	108.394
C3	C2	H9	108.088		C3	O4	H12	109.248
O4	C3	H10	110.504		O4	C3	H11	110.463
H5	C1	H6	107.838		H5	C1	H7	108.285
H6	C1	H7	107.977		H8	C2	H9	107.047
H10	C3	H11	107.864

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability