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

Vibrational Frequencies calculated at CCSD/aug-cc-pVDZ

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

Geometric Data calculated at CCSD/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCSD/aug-cc-pVDZ

	hartrees
Energy at 0K	-193.850002
Energy at 298.15K
HF Energy	-193.143049
Nuclear repulsion energy	131.824170

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/aug-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	3861	3719	27.69
2	A	3133	3018	26.93
3	A	3109	2995	52.72
4	A	3084	2972	20.90
5	A	3053	2941	70.17
6	A	3038	2927	20.86
7	A	3035	2924	18.58
8	A	3006	2896	54.49
9	A	1517	1461	1.77
10	A	1500	1445	6.73
11	A	1488	1433	5.56
12	A	1473	1419	1.64
13	A	1454	1401	4.10
14	A	1412	1361	2.77
15	A	1374	1324	1.53
16	A	1324	1275	22.62
17	A	1269	1222	0.83
18	A	1255	1209	34.79
19	A	1165	1122	4.82
20	A	1123	1081	19.63
21	A	1088	1049	26.33
22	A	987	951	41.60
23	A	922	888	1.77
24	A	878	846	0.65
25	A	770	742	0.91
26	A	474	457	7.80
27	A	328	316	11.14
28	A	260	250	94.02
29	A	228	219	4.38
30	A	139	134	8.12

Unscaled Zero Point Vibrational Energy (zpe) 23872.1 cm^-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 22998.4 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/aug-cc-pVDZ

A	B	C
0.47184	0.16966	0.14306

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

Geometric Data calculated at CCSD/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.542	-0.521	0.130
C2	-0.637	0.647	-0.294
C3	0.769	0.551	0.296
O4	1.384	-0.643	-0.216
H5	-2.551	-0.415	-0.305
H6	-1.649	-0.555	1.230
H7	-1.121	-1.483	-0.203
H8	-0.552	0.682	-1.395
H9	-1.078	1.608	0.030
H10	0.713	0.512	1.403
H11	1.362	1.441	0.011
H12	2.267	-0.717	0.164

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5371	2.5531	2.9494	1.1035	1.1053	1.1019	2.1802	2.1810	2.7878	3.5072	3.8144
C2	1.5371		1.5276	2.3989	2.1892	2.1884	2.1857	1.1051	1.1060	2.1724	2.1728	3.2405
C3	2.5531	1.5276		1.4375	3.5096	2.8175	2.8206	2.1500	2.1443	1.1087	1.1071	1.9670
O4	2.9494	2.3989	1.4375		3.9430	3.3607	2.6419	2.6259	3.3450	2.0982	2.0966	0.9635
H5	1.1035	2.1892	3.5096	3.9430		1.7856	1.7878	2.5279	2.5251	3.7985	4.3430	4.8501
H6	1.1053	2.1884	2.8175	3.3607	1.7856		1.7865	3.1020	2.5383	2.5969	3.8124	4.0611
H7	1.1019	2.1857	2.8206	2.6419	1.7878	1.7865		2.5359	3.0998	3.1492	3.8419	3.4923
H8	2.1802	1.1051	2.1500	2.6259	2.5279	3.1020	2.5359		1.7793	3.0753	2.4939	3.5117
H9	2.1810	1.1060	2.1443	3.3450	2.5251	2.5383	3.0998	1.7793		2.5087	2.4460	4.0755
H10	2.7878	2.1724	1.1087	2.0982	3.7985	2.5969	3.1492	3.0753	2.5087		1.7950	2.3364
H11	3.5072	2.1728	1.1071	2.0966	4.3430	3.8124	3.8419	2.4939	2.4460	1.7950		2.3449
H12	3.8144	3.2405	1.9670	0.9635	4.8501	4.0611	3.4923	3.5117	4.0755	2.3364	2.3449

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.826		C1	C2	H8	110.135
C1	C2	H9	110.145		C2	C1	H5	110.937
C2	C1	H6	110.764		C2	C1	H7	110.757
C2	C3	O4	107.963		C2	C3	H10	109.964
C2	C3	H11	110.092		C3	C2	H8	108.434
C3	C2	H9	107.947		C3	O4	H12	108.401
O4	C3	H10	110.322		O4	C3	H11	110.289
H5	C1	H6	107.875		H5	C1	H7	108.322
H6	C1	H7	108.074		H8	C2	H9	107.163
H10	C3	H11	108.214

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability