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

Vibrational Frequencies calculated at CCSD/6-311G**

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

Geometric Data calculated at CCSD/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCSD/6-311G**

	hartrees
Energy at 0K	-193.878411
Energy at 298.15K
HF Energy	-193.168637
Nuclear repulsion energy	132.721606

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/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	3928	3928	25.22
2	A	3151	3151	26.99
3	A	3123	3123	55.18
4	A	3099	3099	20.72
5	A	3062	3062	50.47
6	A	3053	3053	42.49
7	A	3043	3043	29.41
8	A	3008	3008	59.17
9	A	1552	1552	3.20
10	A	1533	1533	6.34
11	A	1517	1517	6.57
12	A	1502	1502	1.96
13	A	1494	1494	1.67
14	A	1444	1444	3.53
15	A	1404	1404	1.18
16	A	1351	1351	27.40
17	A	1301	1301	1.30
18	A	1283	1283	39.68
19	A	1188	1188	6.78
20	A	1155	1155	13.59
21	A	1102	1102	36.22
22	A	1013	1013	30.86
23	A	942	942	2.30
24	A	889	889	1.72
25	A	788	788	0.82
26	A	486	486	8.37
27	A	331	331	6.15
28	A	248	248	76.28
29	A	235	235	33.65
30	A	142	142	10.09

Unscaled Zero Point Vibrational Energy (zpe) 24183.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 24183.5 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 CCSD/6-311G**

A	B	C
0.47565	0.17263	0.14511

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

Geometric Data calculated at CCSD/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.530	-0.520	0.128
C2	-0.634	0.651	-0.287
C3	0.772	0.545	0.291
O4	1.367	-0.642	-0.218
H5	-2.532	-0.422	-0.305
H6	-1.635	-0.556	1.220
H7	-1.098	-1.468	-0.203
H8	-0.553	0.694	-1.381
H9	-1.073	1.601	0.045
H10	0.714	0.515	1.391
H11	1.359	1.431	0.004
H12	2.233	-0.719	0.184

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5318	2.5416	2.9209	1.0958	1.0976	1.0936	2.1692	2.1709	2.7749	3.4882	3.7686
C2	1.5318		1.5232	2.3831	2.1807	2.1754	2.1704	1.0974	1.0983	2.1565	2.1595	3.2112
C3	2.5416	1.5232		1.4222	3.4937	2.8055	2.7912	2.1383	2.1390	1.1022	1.1008	1.9347
O4	2.9209	2.3831	1.4222		3.9067	3.3305	2.5999	2.6128	3.3244	2.0864	2.0850	0.9571
H5	1.0958	2.1807	3.4937	3.9067		1.7742	1.7781	2.5138	2.5191	3.7801	4.3208	4.7989
H6	1.0976	2.1754	2.8055	3.3305	1.7742		1.7734	3.0821	2.5198	2.5873	3.7937	4.0076
H7	1.0936	2.1704	2.7912	2.5999	1.7781	1.7734		2.5217	3.0788	3.1227	3.8055	3.4353
H8	2.1692	1.0974	2.1383	2.6128	2.5138	3.0821	2.5217		1.7680	3.0531	2.4736	3.4939
H9	2.1709	1.0983	2.1390	3.3244	2.5191	2.5198	3.0788	1.7680		2.4863	2.4373	4.0402
H10	2.7749	2.1565	1.1022	2.0864	3.7801	2.5873	3.1227	3.0531	2.4863		1.7830	2.2988
H11	3.4882	2.1595	1.1008	2.0850	4.3208	3.7937	3.8055	2.4736	2.4373	1.7830		2.3279
H12	3.7686	3.2112	1.9347	0.9571	4.7989	4.0076	3.4353	3.4939	4.0402	2.2988	2.3279

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.601		C1	C2	H8	110.087
C1	C2	H9	110.174		C2	C1	H5	111.102
C2	C1	H6	110.567		C2	C1	H7	110.411
C2	C3	O4	107.968		C2	C3	H10	109.407
C2	C3	H11	109.728		C3	C2	H8	108.271
C3	C2	H9	108.277		C3	O4	H12	107.192
O4	C3	H10	110.843		O4	C3	H11	110.823
H5	C1	H6	107.981		H5	C1	H7	108.614
H6	C1	H7	108.069		H8	C2	H9	107.260
H10	C3	H11	108.064

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability