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

Vibrational Frequencies calculated at CID/6-311+G(3df,2p)

Rotational Constants (cm^-1) from geometry optimized at CID/6-311+G(3df,2p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at CID/6-311+G(3df,2p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CID/6-311+G(3df,2p)

	hartrees
Energy at 0K	-193.871159
Energy at 298.15K
HF Energy	-193.188414
Nuclear repulsion energy	133.766439

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/6-311+G(3df,2p)

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	4088	3777	53.52
2	A	3236	2990	24.56
3	A	3212	2968	48.09
4	A	3186	2944	19.57
5	A	3153	2913	65.12
6	A	3142	2903	34.78
7	A	3137	2899	3.59
8	A	3106	2870	54.38
9	A	1599	1478	2.91
10	A	1581	1461	8.08
11	A	1567	1448	6.95
12	A	1551	1433	2.18
13	A	1529	1413	4.29
14	A	1488	1375	3.27
15	A	1449	1339	1.01
16	A	1385	1280	21.47
17	A	1339	1237	2.05
18	A	1302	1203	49.37
19	A	1223	1130	10.07
20	A	1188	1098	21.25
21	A	1127	1041	40.57
22	A	1044	965	30.76
23	A	968	894	1.76
24	A	909	840	1.69
25	A	808	747	0.60
26	A	497	459	8.52
27	A	339	314	6.73
28	A	259	239	112.76
29	A	237	219	4.61
30	A	147	136	8.47

Unscaled Zero Point Vibrational Energy (zpe) 24897.0 cm^-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 23004.8 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/6-311+G(3df,2p)

A	B	C
0.49018	0.17301	0.14640

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

Geometric Data calculated at CID/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.531	-0.512	0.126
C2	-0.629	0.638	-0.288
C3	0.762	0.535	0.293
O4	1.373	-0.626	-0.214
H5	-2.519	-0.403	-0.303
H6	-1.639	-0.549	1.205
H7	-1.121	-1.458	-0.200
H8	-0.546	0.676	-1.369
H9	-1.058	1.583	0.031
H10	0.704	0.491	1.380
H11	1.340	1.416	0.024
H12	2.238	-0.719	0.156

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5191	2.5257	2.9255	1.0832	1.0849	1.0816	2.1487	2.1496	2.7517	3.4593	3.7747
C2	1.5191		1.5107	2.3686	2.1585	2.1586	2.1555	1.0851	1.0858	2.1401	2.1396	3.2032
C3	2.5257	1.5107		1.4068	3.4643	2.7878	2.7864	2.1201	2.1164	1.0890	1.0875	1.9423
O4	2.9255	2.3686	1.4068		3.8994	3.3307	2.6295	2.5910	3.2940	2.0579	2.0564	0.9460
H5	1.0832	2.1585	3.4643	3.8994		1.7519	1.7540	2.4889	2.4886	3.7447	4.2790	4.7900
H6	1.0849	2.1586	2.7878	3.3307	1.7519		1.7524	3.0532	2.5020	2.5699	3.7591	4.0207
H7	1.0816	2.1555	2.7864	2.6295	1.7540	1.7524		2.5006	3.0509	3.1032	3.7909	3.4585
H8	2.1487	1.0851	2.1201	2.5910	2.4889	3.0532	2.5006		1.7454	3.0258	2.4590	3.4682
H9	2.1496	1.0858	2.1164	3.2940	2.4886	2.5020	3.0509	1.7454		2.4734	2.4037	4.0229
H10	2.7517	2.1401	1.0890	2.0579	3.7447	2.5699	3.1032	3.0258	2.4734		1.7599	2.3054
H11	3.4593	2.1396	1.0875	2.0564	4.2790	3.7591	3.7909	2.4590	2.4037	1.7599		2.3206
H12	3.7747	3.2032	1.9423	0.9460	4.7900	4.0207	3.4585	3.4682	4.0229	2.3054	2.3206

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.948		C1	C2	H8	110.075
C1	C2	H9	110.110		C2	C1	H5	110.982
C2	C1	H6	110.880		C2	C1	H7	110.830
C2	C3	O4	108.506		C2	C3	H10	109.759
C2	C3	H11	109.800		C3	C2	H8	108.408
C3	C2	H9	108.077		C3	O4	H12	109.726
O4	C3	H10	110.441		O4	C3	H11	110.410
H5	C1	H6	107.816		H5	C1	H7	108.241
H6	C1	H7	107.967		H8	C2	H9	107.022
H10	C3	H11	107.921

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability