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

Vibrational Frequencies calculated at CCSD=FULL/TZVP

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

Geometric Data calculated at CCSD=FULL/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCSD=FULL/TZVP

	hartrees
Energy at 0K	-193.964656
Energy at 298.15K
HF Energy	-193.185459
Nuclear repulsion energy	132.910325

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=FULL/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	3894	3690	23.97
2	A	3159	2994	26.94
3	A	3132	2967	55.34
4	A	3109	2946	20.87
5	A	3073	2912	64.55
6	A	3062	2901	43.14
7	A	3058	2898	7.70
8	A	3024	2865	56.67
9	A	1555	1474	3.88
10	A	1533	1453	6.12
11	A	1519	1440	7.21
12	A	1503	1424	2.16
13	A	1495	1416	2.46
14	A	1453	1376	2.56
15	A	1414	1340	2.10
16	A	1348	1278	19.00
17	A	1304	1236	0.41
18	A	1276	1209	40.63
19	A	1193	1130	5.81
20	A	1149	1089	10.79
21	A	1098	1040	41.34
22	A	1010	957	35.34
23	A	946	897	2.22
24	A	885	839	1.40
25	A	787	745	1.28
26	A	487	462	9.18
27	A	331	313	5.74
28	A	247	234	46.87
29	A	222	210	67.92
30	A	139	131	14.51

Unscaled Zero Point Vibrational Energy (zpe) 24202.3 cm^-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 22931.7 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=FULL/TZVP

A	B	C
0.47832	0.17282	0.14514

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

Geometric Data calculated at CCSD=FULL/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.527	-0.522	0.126
C2	-0.636	0.647	-0.285
C3	0.765	0.548	0.287
O4	1.372	-0.641	-0.213
H5	-2.537	-0.401	-0.269
H6	-1.599	-0.586	1.215
H7	-1.124	-1.464	-0.240
H8	-0.565	0.704	-1.375
H9	-1.073	1.589	0.059
H10	0.712	0.522	1.382
H11	1.348	1.428	-0.005
H12	2.250	-0.704	0.171

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5260	2.5347	2.9215	1.0913	1.0931	1.0893	2.1630	2.1602	2.7717	3.4769	3.7816
C2	1.5260		1.5169	2.3870	2.1708	2.1672	2.1675	1.0929	1.0939	2.1483	2.1512	3.2190
C3	2.5347	1.5169		1.4251	3.4807	2.7811	2.8097	2.1339	2.1245	1.0974	1.0957	1.9452
O4	2.9215	2.3870	1.4251		3.9170	3.2965	2.6281	2.6289	3.3202	2.0815	2.0799	0.9599
H5	1.0913	2.1708	3.4807	3.9170		1.7659	1.7691	2.5159	2.4929	3.7602	4.3028	4.8166
H6	1.0931	2.1672	2.7811	3.2965	1.7659		1.7654	3.0718	2.5184	2.5682	3.7722	3.9893
H7	1.0893	2.1675	2.8097	2.6281	1.7691	1.7654		2.5096	3.0687	3.1544	3.8124	3.4824
H8	2.1630	1.0929	2.1339	2.6289	2.5159	3.0718	2.5096		1.7599	3.0438	2.4623	3.5062
H9	2.1602	1.0939	2.1245	3.3202	2.4929	2.5184	3.0687	1.7599		2.4647	2.4271	4.0383
H10	2.7717	2.1483	1.0974	2.0815	3.7602	2.5682	3.1544	3.0438	2.4647		1.7750	2.3095
H11	3.4769	2.1512	1.0957	2.0799	4.3028	3.7722	3.8124	2.4623	2.4271	1.7750		2.3215
H12	3.7816	3.2190	1.9452	0.9599	4.8166	3.9893	3.4824	3.5062	4.0383	2.3095	2.3215

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.808		C1	C2	H8	110.262
C1	C2	H9	109.980		C2	C1	H5	110.980
C2	C1	H6	110.590		C2	C1	H7	110.838
C2	C3	O4	108.418		C2	C3	H10	109.476
C2	C3	H11	109.807		C3	C2	H8	108.607
C3	C2	H9	107.821		C3	O4	H12	107.690
O4	C3	H10	110.541		O4	C3	H11	110.521
H5	C1	H6	107.889		H5	C1	H7	108.443
H6	C1	H7	107.988		H8	C2	H9	107.174
H10	C3	H11	108.070

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability