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

Vibrational Frequencies calculated at CCSD/TZVP

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

Geometric Data calculated at CCSD/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCSD/TZVP

	hartrees
Energy at 0K	-193.893512
Energy at 298.15K
HF Energy	-193.185367
Nuclear repulsion energy	132.838975

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 CCSD/TZVP

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	3892	3715	23.65
2	A	3159	3015	27.34
3	A	3131	2989	56.04
4	A	3109	2967	21.25
5	A	3073	2933	64.11
6	A	3063	2923	42.90
7	A	3058	2919	9.22
8	A	3024	2886	56.85
9	A	1555	1484	3.85
10	A	1532	1462	6.06
11	A	1519	1449	7.09
12	A	1503	1434	2.08
13	A	1494	1426	2.51
14	A	1451	1385	2.49
15	A	1413	1348	2.18
16	A	1347	1286	19.46
17	A	1303	1243	0.38
18	A	1276	1218	40.29
19	A	1192	1137	5.76
20	A	1148	1095	10.57
21	A	1097	1047	41.27
22	A	1008	962	35.27
23	A	945	902	2.22
24	A	884	844	1.36
25	A	786	750	1.31
26	A	487	465	9.17
27	A	330	315	5.64
28	A	247	236	44.09
29	A	221	211	70.26
30	A	139	133	14.66

Unscaled Zero Point Vibrational Energy (zpe) 24191.9 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 23088.7 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 CCSD/TZVP

A	B	C
0.47746	0.17273	0.14501

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

Geometric Data calculated at CCSD/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.528	-0.522	0.126
C2	-0.636	0.648	-0.285
C3	0.766	0.548	0.286
O4	1.372	-0.642	-0.213
H5	-2.538	-0.401	-0.269
H6	-1.599	-0.586	1.216
H7	-1.124	-1.465	-0.241
H8	-0.566	0.705	-1.375
H9	-1.073	1.590	0.060
H10	0.713	0.524	1.383
H11	1.350	1.429	-0.006
H12	2.250	-0.705	0.171

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5271	2.5362	2.9219	1.0920	1.0938	1.0900	2.1644	2.1617	2.7739	3.4791	3.7821
C2	1.5271		1.5177	2.3880	2.1720	2.1686	2.1690	1.0936	1.0946	2.1496	2.1526	3.2198
C3	2.5362	1.5177		1.4260	3.4827	2.7827	2.8116	2.1351	2.1255	1.0981	1.0964	1.9455
O4	2.9219	2.3880	1.4260		3.9181	3.2968	2.6283	2.6305	3.3218	2.0829	2.0814	0.9601
H5	1.0920	2.1720	3.4827	3.9181		1.7672	1.7704	2.5175	2.4945	3.7628	4.3054	4.8178
H6	1.0938	2.1686	2.7827	3.2968	1.7672		1.7667	3.0737	2.5200	2.5701	3.7749	3.9894
H7	1.0900	2.1690	2.8116	2.6283	1.7704	1.7667		2.5113	3.0709	3.1574	3.8147	3.4827
H8	2.1644	1.0936	2.1351	2.6305	2.5175	3.0737	2.5113		1.7612	3.0457	2.4632	3.5077
H9	2.1617	1.0946	2.1255	3.3218	2.4945	2.5200	3.0709	1.7612		2.4654	2.4288	4.0395
H10	2.7739	2.1496	1.0981	2.0829	3.7628	2.5701	3.1574	3.0457	2.4654		1.7763	2.3101
H11	3.4791	2.1526	1.0964	2.0814	4.3054	3.7749	3.8147	2.4632	2.4288	1.7763		2.3225
H12	3.7821	3.2198	1.9455	0.9601	4.8178	3.9894	3.4827	3.5077	4.0395	2.3101	2.3225

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.809		C1	C2	H8	110.262
C1	C2	H9	109.991		C2	C1	H5	110.965
C2	C1	H6	110.579		C2	C1	H7	110.845
C2	C3	O4	108.385		C2	C3	H10	109.477
C2	C3	H11	109.811		C3	C2	H8	108.604
C3	C2	H9	107.801		C3	O4	H12	107.635
O4	C3	H10	110.543		O4	C3	H11	110.531
H5	C1	H6	107.894		H5	C1	H7	108.452
H6	C1	H7	107.994		H8	C2	H9	107.185
H10	C3	H11	108.087

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability