CCCBDB calculation results Page

using model chemistry: TPSSh/Def2TZVPP

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 TPSSh/Def2TZVPP

Rotational Constants (cm^-1) from geometry optimized at TPSSh/Def2TZVPP
See section I.F.4 to change rotational constant units

Geometric Data calculated at TPSSh/Def2TZVPP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at TPSSh/Def2TZVPP

	hartrees
Energy at 0K	-194.442272
Energy at 298.15K
HF Energy	-194.442272
Nuclear repulsion energy	132.495339

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 TPSSh/Def2TZVPP

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	3809	3809	22.45	118.51	0.26	0.41
2	A	3109	3109	28.79	35.56	0.74	0.85
3	A	3086	3086	53.79	59.36	0.54	0.70
4	A	3056	3056	22.73	84.90	0.70	0.82
5	A	3025	3025	16.62	263.58	0.01	0.02
6	A	3024	3024	66.63	28.81	0.51	0.67
7	A	2997	2997	40.11	96.07	0.74	0.85
8	A	2968	2968	64.68	127.39	0.09	0.17
9	A	1525	1525	1.75	4.29	0.66	0.80
10	A	1518	1518	5.86	3.62	0.75	0.86
11	A	1504	1504	6.38	9.97	0.75	0.86
12	A	1484	1484	2.26	9.65	0.75	0.86
13	A	1445	1445	5.43	1.59	0.16	0.28
14	A	1411	1411	1.86	0.36	0.67	0.81
15	A	1379	1379	2.03	0.95	0.74	0.85
16	A	1323	1323	15.81	7.76	0.73	0.84
17	A	1265	1265	0.28	5.19	0.74	0.85
18	A	1242	1242	35.30	2.83	0.48	0.65
19	A	1157	1157	4.75	1.14	0.08	0.15
20	A	1109	1109	7.35	3.59	0.57	0.73
21	A	1059	1059	41.90	2.85	0.66	0.80
22	A	974	974	53.45	3.57	0.75	0.86
23	A	918	918	2.36	0.36	0.71	0.83
24	A	861	861	1.26	11.12	0.12	0.21
25	A	764	764	0.95	0.34	0.51	0.67
26	A	464	464	7.89	0.24	0.46	0.63
27	A	314	314	7.11	0.32	0.41	0.58
28	A	240	240	98.82	2.70	0.75	0.85
29	A	214	214	1.67	0.06	0.57	0.72
30	A	139	139	8.15	0.17	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 23690.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23690.1 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 TPSSh/Def2TZVPP

A	B	C
0.48092	0.16985	0.14382

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

Geometric Data calculated at TPSSh/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.544	-0.515	0.129
C2	-0.634	0.638	-0.293
C3	0.764	0.546	0.296
O4	1.389	-0.634	-0.219
H5	-2.533	-0.420	-0.324
H6	-1.673	-0.533	1.215
H7	-1.119	-1.473	-0.174
H8	-0.547	0.668	-1.383
H9	-1.068	1.594	0.017
H10	0.706	0.501	1.392
H11	1.345	1.436	0.022
H12	2.257	-0.721	0.188

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5281	2.5452	2.9555	1.0923	1.0939	1.0907	2.1634	2.1647	2.7732	3.4876	3.8069
C2	1.5281		1.5194	2.3903	2.1737	2.1740	2.1690	1.0943	1.0950	2.1577	2.1571	3.2306
C3	2.5452	1.5194		1.4309	3.4906	2.8194	2.8006	2.1339	2.1288	1.0989	1.0976	1.9619
O4	2.9555	2.3903	1.4309		3.9289	3.3829	2.6452	2.6072	3.3249	2.0854	2.0839	0.9627
H5	1.0923	2.1737	3.4906	3.9289		1.7666	1.7691	2.4995	2.5130	3.7797	4.3130	4.8267
H6	1.0939	2.1740	2.8194	3.3829	1.7666		1.7669	3.0762	2.5149	2.6006	3.7963	4.0671
H7	1.0907	2.1690	2.8006	2.6452	1.7691	1.7669		2.5239	3.0731	3.1119	3.8174	3.4779
H8	2.1634	1.0943	2.1339	2.6072	2.4995	3.0762	2.5239		1.7583	3.0503	2.4793	3.5016
H9	2.1647	1.0950	2.1288	3.3249	2.5130	2.5149	3.0731	1.7583		2.4971	2.4187	4.0557
H10	2.7732	2.1577	1.0989	2.0854	3.7797	2.6006	3.1119	3.0503	2.4971		1.7777	2.3133
H11	3.4876	2.1571	1.0976	2.0839	4.3130	3.7963	3.8174	2.4793	2.4187	1.7777		2.3479
H12	3.8069	3.2306	1.9619	0.9627	4.8267	4.0671	3.4779	3.5016	4.0557	2.3133	2.3479

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	113.265	C1	C2	H8	110.065
C1	C2	H9	110.133	C2	C1	H5	111.012
C2	C1	H6	110.930	C2	C1	H7	110.725
C2	C3	O4	108.186	C2	C3	H10	109.954
C2	C3	H11	109.980	C3	C2	H8	108.359
C3	C2	H9	107.926	C3	O4	H12	108.512
O4	C3	H10	110.352	O4	C3	H11	110.309
H5	C1	H6	107.818	H5	C1	H7	108.275
H6	C1	H7	107.957	H8	C2	H9	106.862
H10	C3	H11	108.061

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.150
2	C	0.008
3	C	0.061
4	O	-0.351
5	H	0.044
6	H	0.032
7	H	0.062
8	H	0.025
9	H	0.013
10	H	0.030
11	H	0.042
12	H	0.184

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

	x	y	z	Total
	0.649	0.905	0.951	1.464
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	7.134	0.089	0.115
y	0.089	6.367	0.001
z	0.115	0.001	5.965

<r²> (average value of r²) Å²

<r²>	95.538
(<r²>)^1/2	9.774

	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: TPSSh/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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