CCCBDB calculation results Page

using model chemistry: B2PLYP=FULLultrafine/daug-cc-pVTZ

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/daug-cc-pVTZ

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

Geometric Data calculated at B2PLYP=FULLultrafine/daug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP=FULLultrafine/daug-cc-pVTZ

	hartrees
Energy at 0K	-194.288221
Energy at 298.15K
HF Energy	-194.010461
Nuclear repulsion energy	132.875565

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/daug-cc-pVTZ

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	3848	3848	33.25	110.71	0.21	0.34
2	A	3136	3136	22.37	33.06	0.74	0.85
3	A	3114	3114	44.50	57.70	0.52	0.68
4	A	3084	3084	21.23	75.25	0.69	0.82
5	A	3054	3054	51.93	176.74	0.05	0.09
6	A	3052	3052	33.95	136.40	0.04	0.08
7	A	3037	3037	17.05	93.53	0.60	0.75
8	A	3006	3006	56.90	127.94	0.08	0.15
9	A	1533	1533	2.77	3.24	0.72	0.84
10	A	1524	1524	6.74	2.19	0.74	0.85
11	A	1511	1511	6.95	6.03	0.75	0.86
12	A	1492	1492	2.53	6.63	0.74	0.85
13	A	1456	1456	5.35	0.72	0.23	0.38
14	A	1421	1421	2.79	0.14	0.68	0.81
15	A	1392	1392	1.28	0.79	0.73	0.84
16	A	1334	1334	14.24	4.57	0.71	0.83
17	A	1281	1281	0.25	2.73	0.72	0.84
18	A	1251	1251	35.93	1.74	0.26	0.42
19	A	1170	1170	4.97	1.47	0.10	0.18
20	A	1120	1120	8.36	3.67	0.49	0.66
21	A	1075	1075	42.93	2.72	0.61	0.76
22	A	987	987	52.78	3.54	0.67	0.80
23	A	934	934	2.34	0.38	0.71	0.83
24	A	874	874	1.15	12.27	0.08	0.15
25	A	777	777	0.99	0.38	0.26	0.41
26	A	478	478	8.13	0.25	0.50	0.67
27	A	327	327	5.94	0.36	0.29	0.45
28	A	246	246	97.44	1.49	0.72	0.83
29	A	222	222	5.21	0.08	0.48	0.64
30	A	138	138	9.75	0.13	0.73	0.85

Unscaled Zero Point Vibrational Energy (zpe) 23936.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23936.3 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/daug-cc-pVTZ

A	B	C
0.48323	0.17095	0.14463

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

Geometric Data calculated at B2PLYP=FULLultrafine/daug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.537	-0.515	0.128
C2	-0.633	0.637	-0.292
C3	0.760	0.546	0.295
O4	1.386	-0.632	-0.216
H5	-2.528	-0.416	-0.312
H6	-1.656	-0.541	1.212
H7	-1.120	-1.468	-0.186
H8	-0.547	0.668	-1.379
H9	-1.067	1.589	0.019
H10	0.702	0.501	1.387
H11	1.339	1.431	0.021
H12	2.258	-0.715	0.176

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5239	2.5358	2.9457	1.0886	1.0903	1.0871	2.1574	2.1587	2.7622	3.4750	3.8006
C2	1.5239		1.5142	2.3859	2.1674	2.1669	2.1634	1.0908	1.0915	2.1495	2.1493	3.2256
C3	2.5358	1.5142		1.4285	3.4785	2.8028	2.7964	2.1268	2.1215	1.0946	1.0931	1.9617
O4	2.9457	2.3859	1.4285		3.9206	3.3612	2.6414	2.6032	3.3173	2.0786	2.0774	0.9596
H5	1.0886	2.1674	3.4785	3.9206		1.7608	1.7626	2.4973	2.5021	3.7626	4.2983	4.8195
H6	1.0903	2.1669	2.8028	3.3612	1.7608		1.7612	3.0668	2.5109	2.5831	3.7786	4.0518
H7	1.0871	2.1634	2.7964	2.6414	1.7626	1.7612		2.5130	3.0644	3.1095	3.8074	3.4792
H8	2.1574	1.0908	2.1268	2.6032	2.4973	3.0668	2.5130		1.7534	3.0394	2.4697	3.4922
H9	2.1587	1.0915	2.1215	3.3173	2.5021	2.5109	3.0644	1.7534		2.4868	2.4116	4.0482
H10	2.7622	2.1495	1.0946	2.0786	3.7626	2.5831	3.1095	3.0394	2.4868		1.7716	2.3163
H11	3.4750	2.1493	1.0931	2.0774	4.2983	3.7786	3.8074	2.4697	2.4116	1.7716		2.3398
H12	3.8006	3.2256	1.9617	0.9596	4.8195	4.0518	3.4792	3.4922	4.0482	2.3163	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	113.159	C1	C2	H8	110.094
C1	C2	H9	110.162	C2	C1	H5	111.023
C2	C1	H6	110.882	C2	C1	H7	110.795
C2	C3	O4	108.306	C2	C3	H10	109.918
C2	C3	H11	109.989	C3	C2	H8	108.362
C3	C2	H9	107.914	C3	O4	H12	108.873
O4	C3	H10	110.238	O4	C3	H11	110.233
H5	C1	H6	107.825	H5	C1	H7	108.221
H6	C1	H7	107.970	H8	C2	H9	106.928
H10	C3	H11	108.156

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-1.285
2	C	-0.188
3	C	-0.486
4	O	-0.729
5	H	0.295
6	H	0.404
7	H	0.288
8	H	0.355
9	H	0.401
10	H	0.513
11	H	0.416
12	H	0.015

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

	x	y	z	Total
	0.592	0.999	0.970	1.513
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.521	-0.090	2.005
y	-0.090	-27.687	-0.546
z	2.005	-0.546	-27.246

Traceless
	x	y	z
x	3.945	-0.090	2.005
y	-0.090	-2.304	-0.546
z	2.005	-0.546	-1.642

Polar
3z²-r²	-3.283
x²-y²	4.166
xy	-0.090
xz	2.005
yz	-0.546

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

	x	y	z
x	7.311	0.075	0.064
y	0.075	6.634	-0.007
z	0.064	-0.007	6.214

<r²> (average value of r²) Å²

<r²>	95.330
(<r²>)^1/2	9.764

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

using model chemistry: B2PLYP=FULLultrafine/daug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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