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

Vibrational Frequencies calculated at CISD/3-21G*

Rotational Constants (cm^-1) from geometry optimized at CISD/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at CISD/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CISD/3-21G*

	hartrees
Energy at 0K	-192.426497
Energy at 298.15K
HF Energy	-192.042602
Nuclear repulsion energy	132.064587

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/3-21G*

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	3636	3397	0.52
2	A	3215	3004	15.71
3	A	3174	2966	49.59
4	A	3158	2951	12.06
5	A	3125	2920	29.69
6	A	3110	2906	31.94
7	A	3096	2893	47.38
8	A	3068	2867	44.55
9	A	1641	1533	2.78
10	A	1627	1521	6.48
11	A	1609	1504	7.38
12	A	1592	1487	2.99
13	A	1525	1425	7.79
14	A	1497	1399	5.00
15	A	1462	1366	0.27
16	A	1400	1308	12.54
17	A	1332	1245	8.15
18	A	1308	1222	33.73
19	A	1210	1131	6.92
20	A	1166	1090	4.36
21	A	1072	1001	37.70
22	A	1014	947	36.99
23	A	981	916	5.79
24	A	877	819	2.91
25	A	815	761	1.14
26	A	495	463	8.89
27	A	340	318	16.57
28	A	281	262	136.10
29	A	253	236	3.30
30	A	163	152	7.52

Unscaled Zero Point Vibrational Energy (zpe) 24619.9 cm^-1
Scaled (by 0.9344) 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 CISD/3-21G*

A	B	C
0.45086	0.17686	0.14602

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

Geometric Data calculated at CISD/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.499	-0.545	0.138
C2	-0.647	0.669	-0.296
C3	0.767	0.585	0.294
O4	1.344	-0.656	-0.222
H5	-2.480	-0.529	-0.342
H6	-1.644	-0.540	1.223
H7	-0.974	-1.458	-0.140
H8	-0.556	0.685	-1.385
H9	-1.114	1.605	0.024
H10	0.707	0.574	1.390
H11	1.359	1.457	-0.009
H12	2.221	-0.800	0.198

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5453	2.5368	2.8678	1.0926	1.0943	1.0893	2.1728	2.1872	2.7720	3.4919	3.7289
C2	1.5453		1.5342	2.3926	2.1909	2.1823	2.1573	1.0927	1.0940	2.1641	2.1735	3.2594
C3	2.5368	1.5342		1.4633	3.4916	2.8178	2.7188	2.1400	2.1565	1.0970	1.0963	2.0102
O4	2.8678	2.3926	1.4633		3.8285	3.3209	2.4537	2.6003	3.3489	2.1252	2.1238	0.9830
H5	1.0926	2.1909	3.4916	3.8285		1.7739	1.7815	2.5033	2.5604	3.7913	4.3350	4.7400
H6	1.0943	2.1823	2.8178	3.3209	1.7739		1.7744	3.0796	2.5142	2.6068	3.8105	4.0066
H7	1.0893	2.1573	2.7188	2.4537	1.7815	1.7744		2.5133	3.0705	3.0482	3.7351	3.2791
H8	2.1728	1.0927	2.1400	2.6003	2.5033	3.0796	2.5133		1.7720	3.0505	2.4805	3.5246
H9	2.1872	1.0940	2.1565	3.3489	2.5604	2.5142	3.0705	1.7720		2.4993	2.4770	4.1150
H10	2.7720	2.1641	1.0970	2.1252	3.7913	2.6068	3.0482	3.0505	2.4993		1.7780	2.3657
H11	3.4919	2.1735	1.0963	2.1238	4.3350	3.8105	3.7351	2.4805	2.4770	1.7780		2.4245
H12	3.7289	3.2594	2.0102	0.9830	4.7400	4.0066	3.2791	3.5246	4.1150	2.3657	2.4245

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	110.930		C1	C2	H8	109.722
C1	C2	H9	110.778		C2	C1	H5	111.150
C2	C1	H6	110.367		C2	C1	H7	108.702
C2	C3	O4	105.893		C2	C3	H10	109.546
C2	C3	H11	110.328		C3	C2	H8	107.926
C3	C2	H9	109.132		C3	O4	H12	108.937
O4	C3	H10	111.406		O4	C3	H11	111.341
H5	C1	H6	108.418		H5	C1	H7	109.471
H6	C1	H7	108.695		H8	C2	H9	108.268
H10	C3	H11	108.315

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability