CCCBDB calculation results Page

using model chemistry: B3LYPultrafine/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 B3LYPultrafine/daug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/daug-cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYPultrafine/daug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYPultrafine/daug-cc-pVTZ

	hartrees
Energy at 0K	-194.438146
Energy at 298.15K
HF Energy	-194.438146
Nuclear repulsion energy	132.410248

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 B3LYPultrafine/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	3829	3829	31.57	113.64	0.22	0.36
2	A	3105	3105	25.01	35.12	0.74	0.85
3	A	3082	3082	47.51	62.45	0.50	0.67
4	A	3051	3051	24.15	80.18	0.66	0.80
5	A	3025	3025	22.23	189.30	0.02	0.05
6	A	3023	3023	56.36	136.08	0.07	0.13
7	A	3000	3000	30.69	93.25	0.73	0.85
8	A	2972	2972	59.49	133.70	0.09	0.16
9	A	1519	1519	2.92	3.52	0.69	0.82
10	A	1509	1509	7.03	2.07	0.74	0.85
11	A	1496	1496	7.05	6.28	0.75	0.86
12	A	1479	1479	2.38	7.07	0.75	0.85
13	A	1444	1444	5.56	0.56	0.26	0.42
14	A	1410	1410	2.45	0.15	0.40	0.57
15	A	1383	1383	1.58	0.77	0.73	0.84
16	A	1323	1323	15.08	4.71	0.72	0.84
17	A	1270	1270	0.28	2.94	0.72	0.84
18	A	1242	1242	36.51	1.97	0.25	0.40
19	A	1159	1159	4.52	1.45	0.12	0.21
20	A	1111	1111	6.96	3.41	0.54	0.70
21	A	1059	1059	45.15	2.57	0.63	0.78
22	A	978	978	54.18	3.47	0.70	0.83
23	A	926	926	2.54	0.47	0.72	0.84
24	A	859	859	1.40	11.68	0.09	0.16
25	A	773	773	0.96	0.43	0.27	0.43
26	A	475	475	8.22	0.27	0.47	0.64
27	A	324	324	5.67	0.40	0.28	0.44
28	A	243	243	101.45	1.64	0.72	0.84
29	A	219	219	2.54	0.07	0.39	0.56
30	A	139	139	8.85	0.14	0.73	0.84

Unscaled Zero Point Vibrational Energy (zpe) 23711.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23711.7 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 B3LYPultrafine/daug-cc-pVTZ

A	B	C
0.48474	0.16826	0.14289

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

Geometric Data calculated at B3LYPultrafine/daug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.552	-0.513	0.128
C2	-0.634	0.634	-0.292
C3	0.763	0.543	0.296
O4	1.400	-0.631	-0.216
H5	-2.542	-0.405	-0.317
H6	-1.677	-0.538	1.213
H7	-1.144	-1.473	-0.184
H8	-0.548	0.664	-1.381
H9	-1.065	1.591	0.015
H10	0.706	0.498	1.390
H11	1.339	1.435	0.024
H12	2.273	-0.712	0.177

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5278	2.5504	2.9748	1.0906	1.0923	1.0891	2.1613	2.1622	2.7777	3.4878	3.8310
C2	1.5278		1.5188	2.3969	2.1721	2.1740	2.1706	1.0928	1.0934	2.1556	2.1533	3.2381
C3	2.5504	1.5188		1.4304	3.4925	2.8223	2.8168	2.1322	2.1254	1.0970	1.0956	1.9671
O4	2.9748	2.3969	1.4304		3.9500	3.3940	2.6806	2.6138	3.3265	2.0820	2.0805	0.9607
H5	1.0906	2.1721	3.4925	3.9500		1.7627	1.7643	2.4998	2.5048	3.7790	4.3085	4.8502
H6	1.0923	2.1740	2.8223	3.3940	1.7627		1.7633	3.0740	2.5181	2.6048	3.7951	4.0875
H7	1.0891	2.1706	2.8168	2.6806	1.7643	1.7633		2.5213	3.0714	3.1286	3.8299	3.5199
H8	2.1613	1.0928	2.1322	2.6138	2.4998	3.0740	2.5213		1.7539	3.0468	2.4764	3.5046
H9	2.1622	1.0934	2.1254	3.3265	2.5048	2.5181	3.0714	1.7539		2.4943	2.4090	4.0584
H10	2.7777	2.1556	1.0970	2.0820	3.7790	2.6048	3.1286	3.0468	2.4943		1.7731	2.3217
H11	3.4878	2.1533	1.0956	2.0805	4.3085	3.7951	3.8299	2.4764	2.4090	1.7731		2.3460
H12	3.8310	3.2381	1.9671	0.9607	4.8502	4.0875	3.5199	3.5046	4.0584	2.3217	2.3460

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	113.676	C1	C2	H8	110.013
C1	C2	H9	110.052	C2	C1	H5	111.006
C2	C1	H6	111.057	C2	C1	H7	110.977
C2	C3	O4	108.689	C2	C3	H10	109.939
C2	C3	H11	109.841	C3	C2	H8	108.353
C3	C2	H9	107.790	C3	O4	H12	109.132
O4	C3	H10	110.233	O4	C3	H11	110.203
H5	C1	H6	107.710	H5	C1	H7	108.082
H6	C1	H7	107.867	H8	C2	H9	106.692
H10	C3	H11	107.932

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-1.215
2	C	0.001
3	C	-0.308
4	O	-0.719
5	H	0.226
6	H	0.366
7	H	0.201
8	H	0.298
9	H	0.359
10	H	0.480
11	H	0.311
12	H	-0.002

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

	x	y	z	Total
	0.580	0.989	0.962	1.497
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.486	-0.075	2.025
y	-0.075	-27.680	-0.564
z	2.025	-0.564	-27.256

Traceless
	x	y	z
x	3.982	-0.075	2.025
y	-0.075	-2.309	-0.564
z	2.025	-0.564	-1.673

Polar
3z²-r²	-3.346
x²-y²	4.194
xy	-0.075
xz	2.025
yz	-0.564

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

	x	y	z
x	7.441	0.083	0.069
y	0.083	6.728	-0.008
z	0.069	-0.008	6.312

<r²> (average value of r²) Å²

<r²>	96.195
(<r²>)^1/2	9.808

	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: B3LYPultrafine/daug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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