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

Vibrational Frequencies calculated at QCISD(T)/6-311G*

Rotational Constants (cm^-1) from geometry optimized at QCISD(T)/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at QCISD(T)/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD(T)/6-311G*

	hartrees
Energy at 0K	-193.830126
Energy at 298.15K
HF Energy	-193.150767
Nuclear repulsion energy	132.525117

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 QCISD(T)/6-311G*

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	3817	3675
2	A	3122	3006
3	A	3090	2975
4	A	3065	2951
5	A	3026	2913
6	A	3020	2908
7	A	3002	2891
8	A	2967	2857
9	A	1550	1492
10	A	1531	1474
11	A	1517	1460
12	A	1504	1449
13	A	1482	1427
14	A	1438	1385
15	A	1395	1343
16	A	1344	1294
17	A	1285	1237
18	A	1272	1224
19	A	1177	1133
20	A	1135	1093
21	A	1093	1052
22	A	1000	963
23	A	932	897
24	A	881	848
25	A	777	748
26	A	485	467
27	A	331	319
28	A	252	242
29	A	233	224
30	A	144	139

Unscaled Zero Point Vibrational Energy (zpe) 23933.1 cm^-1
Scaled (by 0.9628) Zero Point Vibrational Energy (zpe) 23042.8 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 QCISD(T)/6-311G*

A	B	C
0.47288	0.17269	0.14491

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

Geometric Data calculated at QCISD(T)/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.530	-0.521	0.129
C2	-0.634	0.651	-0.287
C3	0.771	0.550	0.291
O4	1.366	-0.644	-0.216
H5	-2.534	-0.424	-0.303
H6	-1.636	-0.561	1.222
H7	-1.099	-1.470	-0.206
H8	-0.551	0.694	-1.383
H9	-1.074	1.605	0.041
H10	0.719	0.525	1.394
H11	1.362	1.435	-0.002
H12	2.239	-0.733	0.175

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5325	2.5431	2.9184	1.0978	1.0994	1.0951	2.1719	2.1757	2.7844	3.4935	3.7749
C2	1.5325		1.5228	2.3834	2.1833	2.1800	2.1734	1.0999	1.1009	2.1621	2.1631	3.2224
C3	2.5431	1.5228		1.4266	3.4968	2.8103	2.7972	2.1381	2.1409	1.1053	1.1039	1.9528
O4	2.9184	2.3834	1.4266		3.9070	3.3294	2.5992	2.6125	3.3286	2.0923	2.0905	0.9613
H5	1.0978	2.1833	3.4968	3.9070		1.7757	1.7793	2.5192	2.5229	3.7904	4.3273	4.8071
H6	1.0994	2.1800	2.8103	3.3294	1.7757		1.7756	3.0886	2.5306	2.5993	3.8043	4.0174
H7	1.0951	2.1734	2.7972	2.5992	1.7793	1.7756		2.5237	3.0854	3.1377	3.8130	3.4392
H8	2.1719	1.0999	2.1381	2.6125	2.5192	3.0886	2.5237		1.7701	3.0590	2.4733	3.5001
H9	2.1757	1.1009	2.1409	3.3286	2.5229	2.5306	3.0854	1.7701		2.4933	2.4427	4.0578
H10	2.7844	2.1621	1.1053	2.0923	3.7904	2.5993	3.1377	3.0590	2.4933		1.7868	2.3190
H11	3.4935	2.1631	1.1039	2.0905	4.3273	3.8043	3.8130	2.4733	2.4427	1.7868		2.3462
H12	3.7749	3.2224	1.9528	0.9613	4.8071	4.0174	3.4392	3.5001	4.0578	2.3190	2.3462

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.680		C1	C2	H8	110.107
C1	C2	H9	110.344		C2	C1	H5	111.132
C2	C1	H6	110.773		C2	C1	H7	110.505
C2	C3	O4	107.776		C2	C3	H10	109.689
C2	C3	H11	109.850		C3	C2	H8	108.136
C3	C2	H9	108.298		C3	O4	H12	108.142
O4	C3	H10	110.818		O4	C3	H11	110.753
H5	C1	H6	107.838		H5	C1	H7	108.463
H6	C1	H7	108.019		H8	C2	H9	107.086
H10	C3	H11	107.955

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability