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

Vibrational Frequencies calculated at CCSD=FULL/cc-pVDZ

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

Geometric Data calculated at CCSD=FULL/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCSD=FULL/cc-pVDZ

	hartrees
Energy at 0K	-193.814849
Energy at 298.15K
HF Energy	-193.128916
Nuclear repulsion energy	132.374484

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/cc-pVDZ

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	3873	3873	25.76
2	A	3171	3171	22.83
3	A	3142	3142	46.70
4	A	3114	3114	22.78
5	A	3071	3071	31.34
6	A	3064	3064	52.97
7	A	3044	3044	47.02
8	A	3007	3007	63.23
9	A	1530	1530	2.87
10	A	1513	1513	7.35
11	A	1496	1496	5.96
12	A	1484	1484	3.73
13	A	1479	1479	0.77
14	A	1426	1426	3.11
15	A	1386	1386	1.62
16	A	1337	1337	30.52
17	A	1281	1281	4.34
18	A	1270	1270	35.90
19	A	1177	1177	8.06
20	A	1150	1150	17.76
21	A	1100	1100	26.50
22	A	1007	1007	32.92
23	A	932	932	2.26
24	A	890	890	1.46
25	A	781	781	0.62
26	A	482	482	7.59
27	A	334	334	11.41
28	A	268	268	97.39
29	A	240	240	3.90
30	A	147	147	6.59

Unscaled Zero Point Vibrational Energy (zpe) 24097.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 24097.4 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/cc-pVDZ

A	B	C
0.47254	0.17234	0.14482

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

Geometric Data calculated at CCSD=FULL/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.531	-0.519	0.129
C2	-0.634	0.652	-0.287
C3	0.774	0.546	0.290
O4	1.366	-0.643	-0.220
H5	-2.535	-0.434	-0.321
H6	-1.654	-0.548	1.228
H7	-1.085	-1.475	-0.188
H8	-0.552	0.692	-1.389
H9	-1.076	1.611	0.040
H10	0.719	0.522	1.399
H11	1.365	1.440	0.004
H12	2.233	-0.729	0.192

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5326	2.5445	2.9203	1.1037	1.1057	1.1020	2.1747	2.1803	2.7857	3.4992	3.7705
C2	1.5326		1.5255	2.3831	2.1894	2.1852	2.1765	1.1058	1.1062	2.1660	2.1689	3.2179
C3	2.5445	1.5255		1.4224	3.5048	2.8235	2.7873	2.1449	2.1499	1.1112	1.1097	1.9396
O4	2.9203	2.3831	1.4224		3.9074	3.3498	2.5879	2.6131	3.3336	2.0972	2.0960	0.9641
H5	1.1037	2.1894	3.5048	3.9074		1.7859	1.7904	2.5173	2.5380	3.8030	4.3394	4.8046
H6	1.1057	2.1852	2.8235	3.3498	1.7859		1.7853	3.0983	2.5315	2.6087	3.8167	4.0266
H7	1.1020	2.1765	2.7873	2.5879	1.7904	1.7853		2.5342	3.0951	3.1246	3.8134	3.4220
H8	2.1747	1.1058	2.1449	2.6131	2.5173	3.0983	2.5342		1.7786	3.0695	2.4861	3.5039
H9	2.1803	1.1062	2.1499	3.3336	2.5380	2.5315	3.0951	1.7786		2.5013	2.4476	4.0559
H10	2.7857	2.1660	1.1112	2.0972	3.8030	2.6087	3.1246	3.0695	2.5013		1.7909	2.3055
H11	3.4992	2.1689	1.1097	2.0960	4.3394	3.8167	3.8134	2.4861	2.4476	1.7909		2.3441
H12	3.7705	3.2179	1.9396	0.9641	4.8046	4.0266	3.4220	3.5039	4.0559	2.3055	2.3441

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.617		C1	C2	H8	109.968
C1	C2	H9	110.383		C2	C1	H5	111.252
C2	C1	H6	110.801		C2	C1	H7	110.336
C2	C3	O4	107.834		C2	C3	H10	109.462
C2	C3	H11	109.772		C3	C2	H8	108.146
C3	C2	H9	108.506		C3	O4	H12	107.167
O4	C3	H10	111.146		O4	C3	H11	111.137
H5	C1	H6	107.871		H5	C1	H7	108.531
H6	C1	H7	107.939		H8	C2	H9	107.035
H10	C3	H11	107.484

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability