CCCBDB calculation results Page

using model chemistry: M06-2X/STO-3G

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/STO-3G

Rotational Constants (cm^-1) from geometry optimized at M06-2X/STO-3G
See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at M06-2X/STO-3G

	hartrees
Energy at 0K	-191.866912
Energy at 298.15K
HF Energy	-191.866912
Nuclear repulsion energy	131.141767

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/STO-3G

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	3844	3844	34.05	58.25	0.30	0.47
2	A	3564	3564	0.17	16.15	0.73	0.85
3	A	3560	3560	1.05	22.49	0.73	0.84
4	A	3531	3531	0.64	37.59	0.75	0.86
5	A	3428	3428	12.32	25.35	0.34	0.51
6	A	3420	3420	1.88	42.64	0.37	0.54
7	A	3390	3390	1.28	37.80	0.02	0.04
8	A	3323	3323	10.28	37.40	0.15	0.26
9	A	1712	1712	1.82	8.24	0.74	0.85
10	A	1705	1705	3.61	3.21	0.75	0.86
11	A	1697	1697	3.94	20.93	0.75	0.86
12	A	1675	1675	0.38	21.90	0.75	0.86
13	A	1643	1643	5.05	2.65	0.69	0.82
14	A	1592	1592	1.03	5.21	0.73	0.85
15	A	1519	1519	6.29	0.88	0.75	0.86
16	A	1459	1459	20.33	17.58	0.75	0.86
17	A	1389	1389	6.76	7.64	0.74	0.85
18	A	1351	1351	2.54	12.78	0.72	0.83
19	A	1248	1248	0.71	4.56	0.50	0.67
20	A	1236	1236	2.90	2.21	0.59	0.74
21	A	1180	1180	10.08	5.24	0.71	0.83
22	A	1091	1091	8.55	4.68	0.70	0.82
23	A	1008	1008	2.64	0.57	0.63	0.77
24	A	954	954	1.94	9.02	0.20	0.34
25	A	842	842	2.11	0.44	0.51	0.67
26	A	483	483	3.37	0.25	0.66	0.80
27	A	340	340	30.77	3.76	0.74	0.85
28	A	291	291	42.24	4.75	0.74	0.85
29	A	210	210	1.64	0.08	0.66	0.80
30	A	126	126	4.03	0.07	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 26404.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 26404.7 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/STO-3G

A	B	C
0.46108	0.16984	0.14245

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

Geometric Data calculated at M06-2X/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.531	-0.534	0.139
C2	-0.656	0.660	-0.298
C3	0.774	0.558	0.293
O4	1.381	-0.657	-0.226
H5	-2.520	-0.484	-0.330
H6	-1.662	-0.536	1.227
H7	-1.048	-1.473	-0.153
H8	-0.582	0.682	-1.394
H9	-1.110	1.605	0.029
H10	0.708	0.543	1.400
H11	1.353	1.460	0.009
H12	2.296	-0.641	0.218

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5432	2.5551	2.9375	1.0955	1.0957	1.0954	2.1747	2.1824	2.7861	3.5085	3.8293
C2	1.5432		1.5510	2.4268	2.1867	2.1831	2.1731	1.0981	1.0983	2.1818	2.1842	3.2671
C3	2.5551	1.5510		1.4541	3.5102	2.8281	2.7647	2.1680	2.1715	1.1091	1.1091	1.9391
O4	2.9375	2.4268	1.4541		3.9059	3.3739	2.5638	2.6478	3.3744	2.1302	2.1305	1.0171
H5	1.0955	2.1867	3.5102	3.9059		1.7789	1.7816	2.4991	2.5452	3.8034	4.3462	4.8492
H6	1.0957	2.1831	2.8281	3.3739	1.7789		1.7773	3.0849	2.5140	2.6089	3.8146	4.0853
H7	1.0954	2.1731	2.7647	2.5638	1.7816	1.7773		2.5300	3.0835	3.0918	3.7940	3.4660
H8	2.1747	1.0981	2.1680	2.6478	2.4991	3.0849	2.5300		1.7759	3.0807	2.5132	3.5541
H9	2.1824	1.0983	2.1715	3.3744	2.5452	2.5140	3.0835	1.7759		2.5129	2.4671	4.0843
H10	2.7861	2.1818	1.1091	2.1302	3.8034	2.6089	3.0918	3.0807	2.5129		1.7870	2.3068
H11	3.5085	2.1842	1.1091	2.1305	4.3462	3.8146	3.7940	2.5132	2.4671	1.7870		2.3130
H12	3.8293	3.2671	1.9391	1.0171	4.8492	4.0853	3.4660	3.5541	4.0843	2.3068	2.3130

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	111.336	C1	C2	H8	109.693
C1	C2	H9	110.282	C2	C1	H5	110.788
C2	C1	H6	110.497	C2	C1	H7	109.723
C2	C3	O4	107.673	C2	C3	H10	109.076
C2	C3	H11	109.267	C3	C2	H8	108.640
C3	C2	H9	108.904	C3	O4	H12	101.926
O4	C3	H10	111.710	O4	C3	H11	111.740
H5	C1	H6	108.551	H5	C1	H7	108.811
H6	C1	H7	108.412	H8	C2	H9	107.905
H10	C3	H11	107.336

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.210
2	C	-0.126
3	C	-0.039
4	O	-0.260
5	H	0.069
6	H	0.066
7	H	0.080
8	H	0.073
9	H	0.067
10	H	0.056
11	H	0.057
12	H	0.167

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

	x	y	z	Total
	0.580	0.850	0.833	1.324
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.670	0.299	1.530
y	0.299	-25.106	-0.434
z	1.530	-0.434	-24.552

Traceless
	x	y	z
x	3.159	0.299	1.530
y	0.299	-1.995	-0.434
z	1.530	-0.434	-1.164

Polar
3z²-r²	-2.329
x²-y²	3.436
xy	0.299
xz	1.530
yz	-0.434

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

	x	y	z
x	3.324	-0.221	0.143
y	-0.221	2.704	0.063
z	0.143	0.063	2.472

<r²> (average value of r²) Å²

<r²>	95.108
(<r²>)^1/2	9.752

	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/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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