CCCBDB calculation results Page

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (CS)

Jump to S1C2

Vibrational Frequencies calculated at BLYP/aug-cc-pVDZ

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

Geometric Data calculated at BLYP/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-194.282463
Energy at 298.15K
HF Energy	-194.282463
Nuclear repulsion energy	130.778486

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 BLYP/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	3679	3672	18.50	129.68	0.23	0.37
2	A	3040	3034	27.49	38.95	0.74	0.85
3	A	3017	3011	51.51	64.70	0.52	0.68
4	A	2988	2982	23.09	86.28	0.72	0.84
5	A	2956	2950	51.34	178.42	0.05	0.09
6	A	2955	2949	33.16	163.42	0.03	0.06
7	A	2932	2927	34.08	106.10	0.73	0.85
8	A	2899	2894	65.58	141.06	0.08	0.15
9	A	1452	1449	1.74	3.47	0.69	0.82
10	A	1443	1440	6.84	1.92	0.73	0.84
11	A	1431	1428	6.61	7.26	0.75	0.86
12	A	1416	1413	2.13	8.14	0.74	0.85
13	A	1379	1376	5.12	0.69	0.42	0.59
14	A	1349	1347	2.42	0.24	0.60	0.75
15	A	1320	1317	2.29	0.86	0.71	0.83
16	A	1274	1271	16.38	5.10	0.75	0.85
17	A	1215	1212	0.12	3.27	0.73	0.84
18	A	1205	1203	29.40	3.24	0.23	0.37
19	A	1112	1110	2.67	1.60	0.16	0.28
20	A	1063	1061	3.60	3.26	0.57	0.73
21	A	1025	1023	32.40	3.14	0.65	0.79
22	A	928	927	63.33	3.47	0.70	0.82
23	A	889	887	4.27	0.68	0.72	0.84
24	A	832	831	0.71	12.32	0.09	0.17
25	A	741	740	1.45	0.43	0.32	0.49
26	A	459	458	7.68	0.29	0.43	0.61
27	A	318	318	9.29	0.54	0.37	0.54
28	A	250	249	90.46	1.99	0.72	0.84
29	A	209	208	2.00	0.09	0.39	0.56
30	A	127	127	8.21	0.16	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 22949.6 cm^-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 22906.0 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 BLYP/aug-cc-pVDZ

A	B	C
0.47435	0.16387	0.13957

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

Geometric Data calculated at BLYP/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.574	-0.514	0.132
C2	-0.638	0.633	-0.302
C3	0.769	0.552	0.302
O4	1.420	-0.639	-0.218
H5	-2.575	-0.398	-0.324
H6	-1.704	-0.527	1.232
H7	-1.168	-1.494	-0.175
H8	-0.543	0.649	-1.405
H9	-1.073	1.609	-0.005
H10	0.708	0.501	1.412
H11	1.352	1.456	0.027
H12	2.303	-0.708	0.186

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5432	2.5799	3.0169	1.1056	1.1073	1.1040	2.1860	2.1857	2.8070	3.5296	3.8826
C2	1.5432		1.5334	2.4211	2.1944	2.1984	2.1962	1.1075	1.1084	2.1831	2.1787	3.2696
C3	2.5799	1.5334		1.4539	3.5320	2.8533	2.8577	2.1553	2.1456	1.1121	1.1108	1.9891
O4	3.0169	2.4211	1.4539		4.0030	3.4452	2.7257	2.6307	3.3635	2.1127	2.1108	0.9740
H5	1.1056	2.1944	3.5320	4.0030		1.7876	1.7891	2.5284	2.5270	3.8211	4.3571	4.9142
H6	1.1073	2.1984	2.8533	3.4452	1.7876		1.7888	3.1116	2.5472	2.6283	3.8372	4.1449
H7	1.1040	2.1962	2.8577	2.7257	1.7891	1.7888		2.5490	3.1090	3.1655	3.8856	3.5774
H8	2.1860	1.1075	2.1553	2.6307	2.5284	3.1116	2.5490		1.7784	3.0856	2.5087	3.5320
H9	2.1857	1.1084	2.1456	3.3635	2.5270	2.5472	3.1090	1.7784		2.5310	2.4304	4.0994
H10	2.8070	2.1831	1.1121	2.1127	3.8211	2.6283	3.1655	3.0856	2.5310		1.8011	2.3471
H11	3.5296	2.1787	1.1108	2.1108	4.3571	3.8372	3.8856	2.5087	2.4304	1.8011		2.3696
H12	3.8826	3.2696	1.9891	0.9740	4.9142	4.1449	3.5774	3.5320	4.0994	2.3471	2.3696

picture of 1-Propanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.979	C1	C2	H8	110.028
C1	C2	H9	109.957	C2	C1	H5	110.793
C2	C1	H6	111.007	C2	C1	H7	111.038
C2	C3	O4	108.258	C2	C3	H10	110.206
C2	C3	H11	109.942	C3	C2	H8	108.316
C3	C2	H9	107.534	C3	O4	H12	108.397
O4	C3	H10	110.129	O4	C3	H11	110.059
H5	C1	H6	107.762	H5	C1	H7	108.130
H6	C1	H7	107.979	H8	C2	H9	106.746
H10	C3	H11	108.247

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.950
2	C	1.089
3	C	1.218
4	O	-0.398
5	H	-0.350
6	H	-0.347
7	H	-0.304
8	H	-0.488
9	H	-0.451
10	H	-0.504
11	H	-0.465
12	H	0.049

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.522	0.998	0.939	1.466
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.079	-0.032	2.029
y	-0.032	-28.164	-0.537
z	2.029	-0.537	-27.727

Traceless
	x	y	z
x	3.867	-0.032	2.029
y	-0.032	-2.261	-0.537
z	2.029	-0.537	-1.606

Polar
3z²-r²	-3.212
x²-y²	4.086
xy	-0.032
xz	2.029
yz	-0.537

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	7.940	0.077	0.081
y	0.077	7.134	-0.007
z	0.081	-0.007	6.685

<r²> (average value of r²) Å²

<r²>	98.489
(<r²>)^1/2	9.924

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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