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

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

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

	hartrees
Energy at 0K	-193.873496
Energy at 298.15K
HF Energy	-193.188404
Nuclear repulsion energy	133.738289

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 CISD/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	4080	3761	51.80
2	A	3232	2979	25.04
3	A	3208	2957	48.97
4	A	3181	2933	20.14
5	A	3149	2903	64.42
6	A	3138	2893	36.43
7	A	3133	2888	3.93
8	A	3103	2860	54.61
9	A	1598	1473	2.81
10	A	1580	1457	7.97
11	A	1566	1444	6.89
12	A	1550	1429	2.16
13	A	1527	1408	4.35
14	A	1487	1370	3.21
15	A	1448	1335	1.04
16	A	1384	1276	21.03
17	A	1337	1233	1.88
18	A	1301	1199	48.88
19	A	1222	1127	9.75
20	A	1186	1093	21.00
21	A	1126	1038	40.97
22	A	1042	961	31.49
23	A	967	892	1.77
24	A	908	837	1.64
25	A	808	744	0.62
26	A	497	458	8.51
27	A	339	313	6.62
28	A	258	238	112.20
29	A	236	218	4.69
30	A	147	135	8.53

Unscaled Zero Point Vibrational Energy (zpe) 24869.2 cm^-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 22924.5 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 CISD/6-311+G(3df,2p)

A	B	C
0.48985	0.17297	0.14636

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

Geometric Data calculated at CISD/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	0.536	0.293
O4	1.373	-0.626	-0.214
H5	-2.519	-0.404	-0.303
H6	-1.639	-0.549	1.205
H7	-1.121	-1.458	-0.200
H8	-0.546	0.676	-1.370
H9	-1.058	1.584	0.031
H10	0.705	0.491	1.380
H11	1.340	1.417	0.024
H12	2.239	-0.719	0.157

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5192	2.5259	2.9258	1.0834	1.0851	1.0819	2.1490	2.1500	2.7521	3.4598	3.7750
C2	1.5192		1.5107	2.3691	2.1589	2.1589	2.1558	1.0854	1.0861	2.1406	2.1400	3.2037
C3	2.5259	1.5107		1.4076	3.4647	2.7881	2.7867	2.1204	2.1166	1.0892	1.0877	1.9427
O4	2.9258	2.3691	1.4076		3.8998	3.3310	2.6294	2.5914	3.2948	2.0586	2.0571	0.9464
H5	1.0834	2.1589	3.4647	3.8998		1.7523	1.7544	2.4894	2.4890	3.7454	4.2798	4.7906
H6	1.0851	2.1589	2.7881	3.3310	1.7523		1.7528	3.0538	2.5024	2.5702	3.7597	4.0208
H7	1.0819	2.1558	2.7867	2.6294	1.7544	1.7528		2.5010	3.0515	3.1037	3.7914	3.4586
H8	2.1490	1.0854	2.1204	2.5914	2.4894	3.0538	2.5010		1.7458	3.0265	2.4594	3.4690
H9	2.1500	1.0861	2.1166	3.2948	2.4890	2.5024	3.0515	1.7458		2.4739	2.4044	4.0236
H10	2.7521	2.1406	1.0892	2.0586	3.7454	2.5702	3.1037	3.0265	2.4739		1.7604	2.3054
H11	3.4598	2.1400	1.0877	2.0571	4.2798	3.7597	3.7914	2.4594	2.4044	1.7604		2.3211
H12	3.7750	3.2037	1.9427	0.9464	4.7906	4.0208	3.4586	3.4690	4.0236	2.3054	2.3211

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.947		C1	C2	H8	110.078
C1	C2	H9	110.112		C2	C1	H5	110.983
C2	C1	H6	110.879		C2	C1	H7	110.829
C2	C3	O4	108.492		C2	C3	H10	109.772
C2	C3	H11	109.816		C3	C2	H8	108.409
C3	C2	H9	108.073		C3	O4	H12	109.680
O4	C3	H10	110.429		O4	C3	H11	110.398
H5	C1	H6	107.815		H5	C1	H7	108.243
H6	C1	H7	107.967		H8	C2	H9	107.021
H10	C3	H11	107.930

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability