CCCBDB calculation results Page

using model chemistry: M06-2X/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 M06-2X/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at M06-2X/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at M06-2X/aug-cc-pVDZ

	hartrees
Energy at 0K	-194.283643
Energy at 298.15K
HF Energy	-194.283643
Nuclear repulsion energy	132.857578

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 M06-2X/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	3903	3903	45.84	99.37	0.22	0.36
2	A	3159	3159	19.77	39.30	0.75	0.86
3	A	3138	3138	43.25	52.71	0.53	0.70
4	A	3112	3112	16.39	89.30	0.71	0.83
5	A	3074	3074	62.86	135.73	0.07	0.13
6	A	3064	3064	22.54	177.06	0.01	0.03
7	A	3059	3059	19.14	100.36	0.60	0.75
8	A	3019	3019	57.58	136.41	0.08	0.15
9	A	1501	1501	2.62	2.95	0.71	0.83
10	A	1483	1483	10.21	1.10	0.74	0.85
11	A	1470	1470	7.19	6.49	0.74	0.85
12	A	1458	1458	2.38	7.43	0.73	0.84
13	A	1437	1437	3.66	0.84	0.14	0.24
14	A	1395	1395	5.07	0.59	0.71	0.83
15	A	1356	1356	0.59	0.83	0.69	0.81
16	A	1313	1313	25.72	4.91	0.73	0.84
17	A	1264	1264	2.60	2.89	0.71	0.83
18	A	1241	1241	35.80	1.52	0.25	0.40
19	A	1157	1157	9.02	1.33	0.18	0.31
20	A	1139	1139	27.53	4.38	0.44	0.61
21	A	1085	1085	24.38	3.11	0.66	0.80
22	A	996	996	36.27	3.00	0.73	0.84
23	A	914	914	1.77	0.35	0.25	0.40
24	A	886	886	1.86	12.21	0.09	0.16
25	A	765	765	0.55	0.23	0.46	0.63
26	A	478	478	7.80	0.23	0.51	0.68
27	A	328	328	6.47	0.34	0.31	0.47
28	A	238	238	85.52	1.51	0.71	0.83
29	A	224	224	16.56	0.18	0.68	0.81
30	A	134	134	12.13	0.11	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 23894.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23894.8 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 M06-2X/aug-cc-pVDZ

A	B	C
0.47725	0.17315	0.14571

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

Geometric Data calculated at M06-2X/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.525	-0.520	0.128
C2	-0.634	0.646	-0.290
C3	0.764	0.548	0.294
O4	1.367	-0.637	-0.215
H5	-2.526	-0.427	-0.310
H6	-1.635	-0.551	1.221
H7	-1.090	-1.470	-0.197
H8	-0.548	0.682	-1.385
H9	-1.074	1.599	0.034
H10	0.706	0.507	1.394
H11	1.354	1.433	0.009
H12	2.249	-0.724	0.158

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5260	2.5309	2.9155	1.0963	1.0985	1.0954	2.1653	2.1684	2.7636	3.4810	3.7803
C2	1.5260		1.5176	2.3785	2.1753	2.1721	2.1669	1.0985	1.0988	2.1570	2.1589	3.2236
C3	2.5309	1.5176		1.4233	3.4836	2.7965	2.7833	2.1340	2.1331	1.1031	1.1013	1.9604
O4	2.9155	2.3785	1.4233		3.9001	3.3293	2.5946	2.6033	3.3201	2.0822	2.0814	0.9612
H5	1.0963	2.1753	3.4836	3.9001		1.7758	1.7786	2.5093	2.5167	3.7718	4.3146	4.8071
H6	1.0985	2.1721	2.7965	3.3293	1.7758		1.7762	3.0807	2.5191	2.5752	3.7866	4.0310
H7	1.0954	2.1669	2.7833	2.5946	1.7786	1.7762		2.5172	3.0784	3.1096	3.8001	3.4394
H8	2.1653	1.0985	2.1340	2.6033	2.5093	3.0807	2.5172		1.7694	3.0539	2.4747	3.4902
H9	2.1684	1.0988	2.1331	3.3201	2.5167	2.5191	3.0784	1.7694		2.4923	2.4342	4.0569
H10	2.7636	2.1570	1.1031	2.0822	3.7718	2.5752	3.1096	3.0539	2.4923		1.7873	2.3296
H11	3.4810	2.1589	1.1013	2.0814	4.3146	3.7866	3.8001	2.4747	2.4342	1.7873		2.3398
H12	3.7803	3.2236	1.9604	0.9612	4.8071	4.0310	3.4394	3.4902	4.0569	2.3296	2.3398

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	112.516	C1	C2	H8	110.118
C1	C2	H9	110.351	C2	C1	H5	111.045
C2	C1	H6	110.655	C2	C1	H7	110.430
C2	C3	O4	107.909	C2	C3	H10	109.766
C2	C3	H11	110.030	C3	C2	H8	108.248
C3	C2	H9	108.164	C3	O4	H12	109.067
O4	C3	H10	110.369	O4	C3	H11	110.418
H5	C1	H6	108.017	H5	C1	H7	108.487
H6	C1	H7	108.108	H8	C2	H9	107.271
H10	C3	H11	108.349

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.764
2	C	0.739
3	C	1.065
4	O	-0.451
5	H	-0.242
6	H	-0.262
7	H	-0.225
8	H	-0.389
9	H	-0.333
10	H	-0.414
11	H	-0.349
12	H	0.097

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

	x	y	z	Total
	0.667	0.969	0.932	1.501
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.186	-0.153	1.892
y	-0.153	-27.544	-0.534
z	1.892	-0.534	-27.143

Traceless
	x	y	z
x	4.157	-0.153	1.892
y	-0.153	-2.379	-0.534
z	1.892	-0.534	-1.778

Polar
3z²-r²	-3.557
x²-y²	4.358
xy	-0.153
xz	1.892
yz	-0.534

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

	x	y	z
x	7.307	0.102	0.081
y	0.102	6.616	-0.017
z	0.081	-0.017	6.210

<r²> (average value of r²) Å²

<r²>	94.805
(<r²>)^1/2	9.737

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C3H7OH (1-Propanol)

using model chemistry: M06-2X/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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