CCCBDB calculation results Page

using model chemistry: M06-2X/6-311G**

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/6-311G**

Rotational Constants (cm^-1) from geometry optimized at M06-2X/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at M06-2X/6-311G**

	hartrees
Energy at 0K	-194.311344
Energy at 298.15K
HF Energy	-194.311344
Nuclear repulsion energy	133.247459

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/6-311G**

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	3916	3916	40.00	101.82	0.30	0.47
2	A	3157	3157	18.03	41.06	0.75	0.86
3	A	3135	3135	40.09	52.38	0.57	0.72
4	A	3107	3107	16.51	90.98	0.71	0.83
5	A	3069	3069	51.89	89.66	0.09	0.17
6	A	3064	3064	16.57	147.34	0.02	0.04
7	A	3046	3046	37.86	87.84	0.74	0.85
8	A	3007	3007	56.24	111.57	0.11	0.20
9	A	1533	1533	3.04	4.86	0.72	0.84
10	A	1517	1517	8.93	5.37	0.75	0.86
11	A	1501	1501	8.96	12.65	0.75	0.86
12	A	1482	1482	3.37	11.63	0.71	0.83
13	A	1463	1463	2.39	1.75	0.10	0.18
14	A	1416	1416	5.63	0.92	0.63	0.77
15	A	1381	1381	1.02	1.31	0.70	0.82
16	A	1331	1331	25.66	10.93	0.73	0.85
17	A	1283	1283	2.01	6.39	0.75	0.86
18	A	1254	1254	42.04	2.81	0.58	0.73
19	A	1169	1169	9.91	0.58	0.20	0.34
20	A	1146	1146	17.38	4.60	0.55	0.71
21	A	1085	1085	39.15	2.78	0.68	0.81
22	A	1006	1006	33.21	4.15	0.75	0.86
23	A	931	931	2.54	0.23	0.59	0.74
24	A	885	885	2.86	10.29	0.15	0.26
25	A	782	782	0.59	0.42	0.60	0.75
26	A	485	485	8.45	0.20	0.49	0.66
27	A	334	334	8.10	0.32	0.42	0.59
28	A	266	266	110.91	3.70	0.73	0.85
29	A	238	238	7.31	0.12	0.68	0.81
30	A	149	149	7.34	0.14	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 24068.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 24068.5 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/6-311G**

A	B	C
0.47595	0.17509	0.14689

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

Geometric Data calculated at M06-2X/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.516	-0.521	0.129
C2	-0.633	0.652	-0.287
C3	0.766	0.547	0.293
O4	1.357	-0.636	-0.221
H5	-2.506	-0.455	-0.327
H6	-1.645	-0.543	1.214
H7	-1.057	-1.462	-0.175
H8	-0.547	0.689	-1.377
H9	-1.076	1.599	0.036
H10	0.706	0.510	1.390
H11	1.355	1.430	0.013
H12	2.218	-0.747	0.185

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5263	2.5252	2.8965	1.0912	1.0935	1.0903	2.1615	2.1674	2.7550	3.4731	3.7416
C2	1.5263		1.5178	2.3710	2.1758	2.1696	2.1588	1.0938	1.0940	2.1503	2.1554	3.2107
C3	2.5252	1.5178		1.4188	3.4772	2.8019	2.7527	2.1284	2.1360	1.0991	1.0972	1.9483
O4	2.8965	2.3710	1.4188		3.8682	3.3286	2.5512	2.5913	3.3130	2.0806	2.0789	0.9587
H5	1.0912	2.1758	3.4772	3.8682		1.7671	1.7713	2.5001	2.5286	3.7669	4.3093	4.7605
H6	1.0935	2.1696	2.8019	3.3286	1.7671		1.7671	3.0724	2.5101	2.5818	3.7860	4.0032
H7	1.0903	2.1588	2.7527	2.5512	1.7713	1.7671		2.5161	3.0681	3.0728	3.7699	3.3712
H8	2.1615	1.0938	2.1284	2.5913	2.5001	3.0724	2.5161		1.7615	3.0420	2.4689	3.4851
H9	2.1674	1.0940	2.1360	3.3130	2.5286	2.5101	3.0681	1.7615		2.4886	2.4363	4.0465
H10	2.7550	2.1503	1.0991	2.0806	3.7669	2.5818	3.0728	3.0420	2.4886		1.7783	2.3058
H11	3.4731	2.1554	1.0972	2.0789	4.3093	3.7860	3.7699	2.4689	2.4363	1.7783		2.3481
H12	3.7416	3.2107	1.9483	0.9587	4.7605	4.0032	3.3712	3.4851	4.0465	2.3058	2.3481

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	112.104	C1	C2	H8	110.077
C1	C2	H9	110.526	C2	C1	H5	111.367
C2	C1	H6	110.728	C2	C1	H7	110.071
C2	C3	O4	107.638	C2	C3	H10	109.472
C2	C3	H11	109.987	C3	C2	H8	108.075
C3	C2	H9	108.653	C3	O4	H12	108.519
O4	C3	H10	110.814	O4	C3	H11	110.795
H5	C1	H6	107.967	H5	C1	H7	108.577
H6	C1	H7	108.028	H8	C2	H9	107.251
H10	C3	H11	108.132

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.386
2	C	-0.330
3	C	-0.067
4	O	-0.425
5	H	0.137
6	H	0.127
7	H	0.155
8	H	0.152
9	H	0.138
10	H	0.117
11	H	0.124
12	H	0.257

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

	x	y	z	Total
	0.806	0.910	1.033	1.595
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.890	-0.287	2.000
y	-0.287	-27.201	-0.598
z	2.000	-0.598	-26.924

Traceless
	x	y	z
x	4.172	-0.287	2.000
y	-0.287	-2.294	-0.598
z	2.000	-0.598	-1.878

Polar
3z²-r²	-3.756
x²-y²	4.311
xy	-0.287
xz	2.000
yz	-0.598

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

	x	y	z
x	6.391	0.067	0.151
y	0.067	5.677	-0.015
z	0.151	-0.015	5.356

<r²> (average value of r²) Å²

<r²>	94.005
(<r²>)^1/2	9.696

	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/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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