CCCBDB calculation results Page

using model chemistry: TPSSh/aug-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 TPSSh/aug-cc-pVTZ

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

Geometric Data calculated at TPSSh/aug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at TPSSh/aug-cc-pVTZ

	hartrees
Energy at 0K	-194.438509
Energy at 298.15K
HF Energy	-194.438509
Nuclear repulsion energy	132.402069

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/aug-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	3797	3665	23.72	119.32	0.22	0.37
2	A	3106	2998	28.20	34.57	0.74	0.85
3	A	3083	2976	52.28	61.15	0.53	0.69
4	A	3054	2947	22.33	83.96	0.69	0.82
5	A	3023	2918	35.76	237.75	0.02	0.04
6	A	3022	2917	49.20	89.37	0.09	0.16
7	A	3000	2895	32.08	98.38	0.72	0.84
8	A	2970	2866	63.02	133.97	0.08	0.15
9	A	1523	1470	1.84	3.30	0.69	0.82
10	A	1517	1464	6.07	2.13	0.74	0.85
11	A	1504	1452	6.40	6.92	0.75	0.86
12	A	1484	1432	2.28	7.27	0.75	0.85
13	A	1441	1390	6.20	0.57	0.28	0.44
14	A	1411	1362	1.61	0.17	0.45	0.62
15	A	1378	1330	2.34	0.78	0.72	0.84
16	A	1322	1276	14.44	4.73	0.72	0.84
17	A	1265	1221	0.35	2.94	0.73	0.84
18	A	1239	1196	33.62	2.27	0.27	0.43
19	A	1157	1116	4.28	1.49	0.11	0.19
20	A	1106	1068	7.54	3.65	0.51	0.68
21	A	1057	1020	41.84	2.78	0.64	0.78
22	A	972	938	55.70	3.35	0.71	0.83
23	A	917	885	2.31	0.40	0.71	0.83
24	A	859	829	1.09	12.32	0.09	0.16
25	A	763	736	1.04	0.34	0.32	0.49
26	A	463	447	7.93	0.26	0.47	0.64
27	A	314	303	7.79	0.41	0.36	0.52
28	A	242	233	96.38	1.73	0.72	0.84
29	A	213	206	1.68	0.09	0.39	0.56
30	A	137	132	8.31	0.15	0.73	0.84

Unscaled Zero Point Vibrational Energy (zpe) 23667.9 cm^-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 22844.2 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/aug-cc-pVTZ

A	B	C
0.48098	0.16939	0.14347

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

Geometric Data calculated at TPSSh/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.546	-0.515	0.129
C2	-0.635	0.637	-0.293
C3	0.764	0.547	0.296
O4	1.392	-0.634	-0.217
H5	-2.537	-0.413	-0.317
H6	-1.669	-0.538	1.216
H7	-1.129	-1.473	-0.183
H8	-0.548	0.667	-1.384
H9	-1.068	1.594	0.018
H10	0.708	0.501	1.392
H11	1.346	1.435	0.020
H12	2.265	-0.716	0.182

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5287	2.5474	2.9603	1.0922	1.0939	1.0907	2.1636	2.1650	2.7763	3.4893	3.8162
C2	1.5287		1.5198	2.3934	2.1735	2.1745	2.1705	1.0943	1.0948	2.1589	2.1576	3.2345
C3	2.5474	1.5198		1.4331	3.4919	2.8177	2.8092	2.1345	2.1276	1.0984	1.0971	1.9651
O4	2.9603	2.3934	1.4331		3.9367	3.3805	2.6565	2.6111	3.3269	2.0847	2.0834	0.9633
H5	1.0922	2.1735	3.4919	3.9367		1.7666	1.7685	2.5020	2.5093	3.7802	4.3134	4.8375
H6	1.0939	2.1745	2.8177	3.3805	1.7666		1.7670	3.0765	2.5182	2.5999	3.7960	4.0709
H7	1.0907	2.1705	2.8092	2.6565	1.7685	1.7670		2.5218	3.0740	3.1228	3.8238	3.4959
H8	2.1636	1.0943	2.1345	2.6111	2.5020	3.0765	2.5218		1.7583	3.0512	2.4791	3.5036
H9	2.1650	1.0948	2.1276	3.3269	2.5093	2.5182	3.0740	1.7583		2.4973	2.4187	4.0579
H10	2.7763	2.1589	1.0984	2.0847	3.7802	2.5999	3.1228	3.0512	2.4973		1.7782	2.3172
H11	3.4893	2.1576	1.0971	2.0834	4.3134	3.7960	3.8238	2.4791	2.4187	1.7782		2.3447
H12	3.8162	3.2345	1.9651	0.9633	4.8375	4.0709	3.4959	3.5036	4.0579	2.3172	2.3447

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	113.362	C1	C2	H8	110.044
C1	C2	H9	110.121	C2	C1	H5	110.956
C2	C1	H6	110.934	C2	C1	H7	110.807
C2	C3	O4	108.267	C2	C3	H10	110.049
C2	C3	H11	110.022	C3	C2	H8	108.385
C3	C2	H9	107.819	C3	O4	H12	108.592
O4	C3	H10	110.177	O4	C3	H11	110.155
H5	C1	H6	107.824	H5	C1	H7	108.228
H6	C1	H7	107.967	H8	C2	H9	106.876
H10	C3	H11	108.172

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.341
2	C	0.031
3	C	0.204
4	O	-0.462
5	H	0.062
6	H	0.102
7	H	0.150
8	H	0.056
9	H	0.008
10	H	0.074
11	H	0.037
12	H	0.080

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

	x	y	z	Total
	0.582	0.964	0.948	1.472
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	7.486	0.086	0.075
y	0.086	6.751	-0.008
z	0.075	-0.008	6.310

<r²> (average value of r²) Å²

<r²>	95.807
(<r²>)^1/2	9.788

	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/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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