CCCBDB calculation results Page

using model chemistry: B2PLYP=FULLultrafine/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 B2PLYP=FULLultrafine/STO-3G

Rotational Constants (cm^-1) from geometry optimized at B2PLYP=FULLultrafine/STO-3G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP=FULLultrafine/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP=FULLultrafine/STO-3G

	hartrees
Energy at 0K	-191.552280
Energy at 298.15K
HF Energy	-191.484483
Nuclear repulsion energy	130.188989

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 B2PLYP=FULLultrafine/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	3784	3784	46.00	56.13	0.30	0.47
2	A	3533	3533	1.67	16.61	0.74	0.85
3	A	3527	3527	3.41	24.84	0.73	0.84
4	A	3495	3495	2.17	37.94	0.75	0.86
5	A	3390	3390	18.88	25.83	0.25	0.40
6	A	3382	3382	4.32	43.10	0.44	0.61
7	A	3354	3354	2.86	39.15	0.02	0.04
8	A	3283	3283	14.94	37.75	0.15	0.26
9	A	1722	1722	1.63	7.67	0.74	0.85
10	A	1713	1713	1.88	1.36	0.75	0.86
11	A	1709	1709	3.93	23.15	0.75	0.86
12	A	1686	1686	0.23	22.19	0.75	0.86
13	A	1641	1641	5.47	3.08	0.68	0.81
14	A	1600	1600	0.31	5.36	0.73	0.85
15	A	1526	1526	9.20	0.98	0.75	0.86
16	A	1465	1465	17.33	17.88	0.75	0.86
17	A	1396	1396	7.80	7.21	0.74	0.85
18	A	1353	1353	2.14	12.61	0.71	0.83
19	A	1237	1237	1.30	3.77	0.44	0.61
20	A	1230	1230	1.97	2.34	0.72	0.84
21	A	1173	1173	9.51	5.39	0.69	0.82
22	A	1084	1084	7.78	4.71	0.69	0.81
23	A	1010	1010	2.34	0.77	0.64	0.78
24	A	941	941	1.56	9.08	0.19	0.32
25	A	842	842	1.64	0.53	0.45	0.62
26	A	482	482	3.28	0.26	0.67	0.80
27	A	350	350	43.27	5.43	0.75	0.86
28	A	297	297	24.34	2.96	0.72	0.84
29	A	208	208	1.21	0.06	0.65	0.79
30	A	121	121	3.10	0.07	0.75	0.85

Unscaled Zero Point Vibrational Energy (zpe) 26267.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 26267.0 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 B2PLYP=FULLultrafine/STO-3G

A	B	C
0.45757	0.16618	0.13969

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

Geometric Data calculated at B2PLYP=FULLultrafine/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.552	-0.533	0.140
C2	-0.659	0.660	-0.300
C3	0.782	0.561	0.294
O4	1.398	-0.663	-0.226
H5	-2.545	-0.467	-0.328
H6	-1.682	-0.539	1.232
H7	-1.086	-1.483	-0.159
H8	-0.587	0.682	-1.400
H9	-1.111	1.612	0.026
H10	0.722	0.550	1.406
H11	1.361	1.467	0.003
H12	2.313	-0.638	0.227

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5534	2.5818	2.9754	1.0998	1.0999	1.0996	2.1859	2.1925	2.8193	3.5357	3.8673
C2	1.5534		1.5611	2.4467	2.1971	2.1977	2.1896	1.1027	1.1030	2.1972	2.1958	3.2853
C3	2.5818	1.5611		1.4655	3.5369	2.8567	2.8054	2.1807	2.1814	1.1138	1.1140	1.9458
O4	2.9754	2.4467	1.4655		3.9493	3.4101	2.6167	2.6697	3.3960	2.1431	2.1428	1.0213
H5	1.0998	2.1971	3.5369	3.9493		1.7842	1.7864	2.5107	2.5498	3.8361	4.3707	4.8927
H6	1.0999	2.1977	2.8567	3.4101	1.7842		1.7835	3.1012	2.5310	2.6454	3.8461	4.1208
H7	1.0996	2.1896	2.8054	2.6167	1.7864	1.7835		2.5453	3.1005	3.1389	3.8360	3.5236
H8	2.1859	1.1027	2.1807	2.6697	2.5107	3.1012	2.5453		1.7809	3.0987	2.5251	3.5775
H9	2.1925	1.1030	2.1814	3.3960	2.5498	2.5310	3.1005	1.7809		2.5278	2.4759	4.1018
H10	2.8193	2.1972	1.1138	2.1431	3.8361	2.6454	3.1389	3.0987	2.5278		1.7931	2.3094
H11	3.5357	2.1958	1.1140	2.1428	4.3707	3.8461	3.8360	2.5251	2.4759	1.7931		2.3213
H12	3.8673	3.2853	1.9458	1.0213	4.8927	4.1208	3.5236	3.5775	4.1018	2.3094	2.3213

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	111.980	C1	C2	H8	109.598
C1	C2	H9	110.091	C2	C1	H5	110.642
C2	C1	H6	110.680	C2	C1	H7	110.065
C2	C3	O4	107.836	C2	C3	H10	109.310
C2	C3	H11	109.193	C3	C2	H8	108.672
C3	C2	H9	108.708	C3	O4	H12	101.473
O4	C3	H10	111.656	O4	C3	H11	111.618
H5	C1	H6	108.400	H5	C1	H7	108.628
H6	C1	H7	108.358	H8	C2	H9	107.683
H10	C3	H11	107.195

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.200
2	C	-0.117
3	C	-0.031
4	O	-0.249
5	H	0.065
6	H	0.063
7	H	0.075
8	H	0.068
9	H	0.063
10	H	0.052
11	H	0.052
12	H	0.159

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

	x	y	z	Total
	0.533	0.838	0.808	1.280
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.864	0.329	1.506
y	0.329	-25.185	-0.417
z	1.506	-0.417	-24.633

Traceless
	x	y	z
x	3.045	0.329	1.506
y	0.329	-1.936	-0.417
z	1.506	-0.417	-1.109

Polar
3z²-r²	-2.217
x²-y²	3.321
xy	0.329
xz	1.506
yz	-0.417

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

	x	y	z
x	3.361	-0.219	0.144
y	-0.219	2.751	0.069
z	0.144	0.069	2.494

<r²> (average value of r²) Å²

<r²>	96.643
(<r²>)^1/2	9.831

	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: B2PLYP=FULLultrafine/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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