CCCBDB calculation results Page

using model chemistry: TPSSh/3-21G*

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/3-21G*

Rotational Constants (cm^-1) from geometry optimized at TPSSh/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at TPSSh/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at TPSSh/3-21G*

	hartrees
Energy at 0K	-193.293154
Energy at 298.15K
HF Energy	-193.293154
Nuclear repulsion energy	132.004641

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/3-21G*

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	3466	3347	1.17	152.98	0.32	0.48
2	A	3145	3037	19.06	25.80	0.72	0.83
3	A	3109	3003	56.84	47.00	0.58	0.73
4	A	3090	2984	12.64	93.10	0.67	0.81
5	A	3055	2950	33.45	111.01	0.09	0.17
6	A	3041	2937	31.92	85.36	0.07	0.14
7	A	3007	2904	68.50	86.66	0.75	0.86
8	A	2977	2874	59.61	95.00	0.15	0.27
9	A	1583	1529	4.57	3.29	0.59	0.74
10	A	1582	1527	4.70	18.86	0.74	0.85
11	A	1560	1506	9.68	30.31	0.75	0.86
12	A	1536	1483	4.13	16.97	0.75	0.85
13	A	1464	1414	8.16	1.59	0.65	0.79
14	A	1434	1384	5.82	3.34	0.72	0.84
15	A	1404	1355	0.28	5.33	0.75	0.86
16	A	1354	1308	12.46	17.07	0.74	0.85
17	A	1280	1236	9.21	8.19	0.75	0.86
18	A	1259	1216	23.30	17.28	0.71	0.83
19	A	1155	1115	4.37	4.85	0.65	0.79
20	A	1121	1082	3.81	2.81	0.59	0.74
21	A	1036	1001	22.51	3.21	0.69	0.81
22	A	965	932	48.73	1.91	0.56	0.72
23	A	943	910	13.66	3.46	0.72	0.83
24	A	864	834	2.92	11.32	0.17	0.30
25	A	783	756	2.23	1.34	0.42	0.59
26	A	472	455	8.41	0.49	0.56	0.72
27	A	324	313	13.96	0.70	0.72	0.84
28	A	266	257	115.26	8.79	0.74	0.85
29	A	243	235	3.36	0.24	0.74	0.85
30	A	160	155	9.07	0.16	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 23837.9 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 23020.3 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 TPSSh/3-21G*

A	B	C
0.44493	0.17897	0.14723

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

Geometric Data calculated at TPSSh/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.485	-0.548	0.141
C2	-0.647	0.672	-0.299
C3	0.764	0.592	0.296
O4	1.332	-0.660	-0.229
H5	-2.459	-0.567	-0.362
H6	-1.655	-0.525	1.227
H7	-0.926	-1.455	-0.107
H8	-0.551	0.681	-1.392
H9	-1.120	1.611	0.016
H10	0.697	0.581	1.397
H11	1.359	1.468	-0.008
H12	2.204	-0.809	0.232

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5436	2.5261	2.8436	1.0966	1.0986	1.0940	2.1755	2.1934	2.7591	3.4889	3.6991
C2	1.5436		1.5337	2.3864	2.1952	2.1846	2.1532	1.0973	1.0982	2.1658	2.1776	3.2560
C3	2.5261	1.5337		1.4714	3.4875	2.8217	2.6846	2.1418	2.1610	1.1026	1.1018	2.0096
O4	2.8436	2.3864	1.4714		3.7944	3.3254	2.3969	2.5876	3.3516	2.1416	2.1394	0.9974
H5	1.0966	2.1952	3.4875	3.7944		1.7813	1.7901	2.5011	2.5841	3.7911	4.3403	4.7066
H6	1.0986	2.1846	2.8217	3.3254	1.7813		1.7818	3.0866	2.5127	2.6044	3.8178	3.9947
H7	1.0940	2.1532	2.6846	2.3969	1.7901	1.7818		2.5206	3.0748	3.0067	3.7110	3.2134
H8	2.1755	1.0973	2.1418	2.5876	2.5011	3.0866	2.5206		1.7806	3.0570	2.4861	3.5279
H9	2.1934	1.0982	2.1610	3.3516	2.5841	2.5127	3.0748	1.7806		2.5047	2.4833	4.1176
H10	2.7591	2.1658	1.1026	2.1416	3.7911	2.6044	3.0067	3.0570	2.5047		1.7885	2.3576
H11	3.4889	2.1776	1.1018	2.1394	4.3403	3.8178	3.7110	2.4861	2.4833	1.7885		2.4406
H12	3.6991	3.2560	2.0096	0.9974	4.7066	3.9947	3.2134	3.5279	4.1176	2.3576	2.4406

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	110.346	C1	C2	H8	109.775
C1	C2	H9	111.133	C2	C1	H5	111.373
C2	C1	H6	110.407	C2	C1	H7	108.227
C2	C3	O4	105.124	C2	C3	H10	109.388
C2	C3	H11	110.357	C3	C2	H8	107.840
C3	C2	H9	109.269	C3	O4	H12	107.419
O4	C3	H10	111.812	O4	C3	H11	111.678
H5	C1	H6	108.479	H5	C1	H7	109.607
H6	C1	H7	108.709	H8	C2	H9	108.397
H10	C3	H11	108.446

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.586
2	C	-0.434
3	C	-0.166
4	O	-0.548
5	H	0.193
6	H	0.187
7	H	0.228
8	H	0.221
9	H	0.197
10	H	0.182
11	H	0.186
12	H	0.339

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

	x	y	z	Total
	0.932	0.862	1.135	1.703
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	5.811	-0.097	0.190
y	-0.097	5.088	0.035
z	0.190	0.035	4.725

<r²> (average value of r²) Å²

<r²>	93.815
(<r²>)^1/2	9.686

	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/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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