CCCBDB calculation results Page

using model chemistry: HSEh1PBE/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 HSEh1PBE/daug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/daug-cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/daug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/daug-cc-pVTZ

	hartrees
Energy at 0K	-194.215194
Energy at 298.15K
HF Energy	-194.215194
Nuclear repulsion energy	133.052434

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 HSEh1PBE/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	3883	3883	36.35	108.68	0.22	0.36
2	A	3133	3133	21.35	35.78	0.75	0.86
3	A	3112	3112	41.26	56.85	0.53	0.70
4	A	3080	3080	18.30	84.54	0.68	0.81
5	A	3045	3045	53.72	118.66	0.07	0.12
6	A	3043	3043	20.04	200.45	0.01	0.02
7	A	3019	3019	32.61	92.19	0.74	0.85
8	A	2985	2985	61.33	138.82	0.08	0.14
9	A	1513	1513	3.44	3.51	0.68	0.81
10	A	1501	1501	8.47	1.96	0.74	0.85
11	A	1488	1488	7.80	6.22	0.75	0.85
12	A	1469	1469	3.13	6.75	0.75	0.85
13	A	1447	1447	4.24	0.59	0.24	0.38
14	A	1406	1406	4.28	0.24	0.67	0.80
15	A	1376	1376	0.67	0.77	0.70	0.83
16	A	1323	1323	18.77	4.57	0.73	0.84
17	A	1271	1271	0.81	2.90	0.71	0.83
18	A	1244	1244	35.15	1.84	0.21	0.35
19	A	1161	1161	5.58	1.42	0.15	0.26
20	A	1130	1130	22.77	3.79	0.49	0.66
21	A	1079	1079	35.18	2.37	0.68	0.81
22	A	994	994	47.61	2.83	0.73	0.84
23	A	924	924	1.86	0.24	0.55	0.71
24	A	878	878	1.70	10.79	0.09	0.16
25	A	771	771	0.70	0.25	0.39	0.56
26	A	476	476	7.94	0.23	0.47	0.64
27	A	325	325	6.39	0.36	0.32	0.48
28	A	246	246	102.22	1.59	0.72	0.84
29	A	221	221	2.09	0.07	0.37	0.54
30	A	142	142	8.50	0.14	0.73	0.85

Unscaled Zero Point Vibrational Energy (zpe) 23841.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23841.4 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 HSEh1PBE/daug-cc-pVTZ

A	B	C
0.48717	0.17093	0.14492

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

Geometric Data calculated at HSEh1PBE/daug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.538	-0.512	0.127
C2	-0.632	0.634	-0.289
C3	0.760	0.539	0.293
O4	1.386	-0.628	-0.216
H5	-2.530	-0.412	-0.317
H6	-1.661	-0.540	1.213
H7	-1.122	-1.469	-0.186
H8	-0.547	0.670	-1.379
H9	-1.063	1.590	0.023
H10	0.700	0.495	1.389
H11	1.337	1.432	0.025
H12	2.255	-0.713	0.179

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5195	2.5324	2.9466	1.0911	1.0930	1.0900	2.1558	2.1577	2.7598	3.4724	3.7984
C2	1.5195		1.5119	2.3813	2.1676	2.1668	2.1625	1.0938	1.0940	2.1475	2.1476	3.2195
C3	2.5324	1.5119		1.4185	3.4785	2.8055	2.7934	2.1267	2.1217	1.0987	1.0971	1.9525
O4	2.9466	2.3813	1.4185		3.9231	3.3667	2.6455	2.6025	3.3126	2.0759	2.0749	0.9578
H5	1.0911	2.1676	3.4785	3.9231		1.7638	1.7656	2.4962	2.5055	3.7638	4.2979	4.8195
H6	1.0930	2.1668	2.8055	3.3667	1.7638		1.7639	3.0698	2.5122	2.5839	3.7802	4.0536
H7	1.0900	2.1625	2.7934	2.6455	1.7656	1.7639		2.5159	3.0673	3.1080	3.8093	3.4794
H8	2.1558	1.0938	2.1267	2.6025	2.4962	3.0698	2.5159		1.7550	3.0416	2.4705	3.4909
H9	2.1577	1.0940	2.1217	3.3126	2.5055	2.5122	3.0673	1.7550		2.4847	2.4049	4.0413
H10	2.7598	2.1475	1.0987	2.0759	3.7638	2.5839	3.1080	3.0416	2.4847		1.7738	2.3111
H11	3.4724	2.1476	1.0971	2.0749	4.2979	3.7802	3.8093	2.4705	2.4049	1.7738		2.3381
H12	3.7984	3.2195	1.9525	0.9578	4.8195	4.0536	3.4794	3.4909	4.0413	2.3111	2.3381

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	113.311	C1	C2	H8	110.100
C1	C2	H9	110.236	C2	C1	H5	111.203
C2	C1	H6	111.022	C2	C1	H7	110.862
C2	C3	O4	108.661	C2	C3	H10	109.672
C2	C3	H11	109.774	C3	C2	H8	108.337
C3	C2	H9	107.932	C3	O4	H12	108.960
O4	C3	H10	110.470	O4	C3	H11	110.491
H5	C1	H6	107.717	H5	C1	H7	108.090
H6	C1	H7	107.800	H8	C2	H9	106.678
H10	C3	H11	107.765

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-1.183
2	C	-0.011
3	C	-0.309
4	O	-0.718
5	H	0.220
6	H	0.352
7	H	0.239
8	H	0.292
9	H	0.352
10	H	0.467
11	H	0.308
12	H	-0.008

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

	x	y	z	Total
	0.620	0.936	0.950	1.470
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.160	-0.168	1.993
y	-0.168	-27.387	-0.569
z	1.993	-0.569	-26.995

Traceless
	x	y	z
x	4.031	-0.168	1.993
y	-0.168	-2.310	-0.569
z	1.993	-0.569	-1.721

Polar
3z²-r²	-3.442
x²-y²	4.227
xy	-0.168
xz	1.993
yz	-0.569

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

	x	y	z
x	7.339	0.097	0.073
y	0.097	6.649	-0.012
z	0.073	-0.012	6.247

<r²> (average value of r²) Å²

<r²>	95.022
(<r²>)^1/2	9.748

	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: HSEh1PBE/daug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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