CCCBDB calculation results Page

using model chemistry: HSEh1PBE/TZVP

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/TZVP

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

Geometric Data calculated at HSEh1PBE/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/TZVP

	hartrees
Energy at 0K	-194.208777
Energy at 298.15K
HF Energy	-194.208777
Nuclear repulsion energy	133.024734

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/TZVP

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	3885	3730	32.65	110.19	0.27	0.43
2	A	3141	3016	21.78	39.38	0.75	0.86
3	A	3119	2994	45.00	56.46	0.56	0.72
4	A	3088	2964	18.73	90.86	0.72	0.84
5	A	3051	2929	49.36	126.03	0.07	0.13
6	A	3048	2926	23.93	154.71	0.02	0.04
7	A	3021	2901	42.84	95.59	0.75	0.86
8	A	2986	2867	64.49	130.94	0.10	0.18
9	A	1520	1459	4.02	5.55	0.64	0.78
10	A	1507	1447	8.69	5.23	0.75	0.86
11	A	1492	1432	9.42	12.45	0.75	0.86
12	A	1473	1414	3.62	12.14	0.74	0.85
13	A	1455	1397	2.37	2.22	0.24	0.38
14	A	1413	1357	5.34	0.99	0.75	0.86
15	A	1381	1326	1.24	1.37	0.74	0.85
16	A	1329	1276	18.93	11.65	0.73	0.85
17	A	1279	1228	0.77	7.00	0.75	0.86
18	A	1247	1198	37.16	2.93	0.57	0.73
19	A	1165	1118	6.01	0.78	0.12	0.21
20	A	1132	1087	17.29	4.29	0.57	0.72
21	A	1082	1039	38.96	3.12	0.68	0.81
22	A	998	958	49.96	4.01	0.75	0.86
23	A	929	892	2.50	0.21	0.72	0.84
24	A	880	845	2.07	9.27	0.16	0.27
25	A	776	745	0.84	0.42	0.74	0.85
26	A	480	461	9.01	0.23	0.55	0.71
27	A	330	316	7.93	0.39	0.36	0.53
28	A	250	240	119.54	2.52	0.74	0.85
29	A	226	217	2.58	0.06	0.33	0.50
30	A	147	141	8.83	0.14	0.68	0.81

Unscaled Zero Point Vibrational Energy (zpe) 23914.6 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 22960.4 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/TZVP

A	B	C
0.48515	0.17143	0.14506

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

Geometric Data calculated at HSEh1PBE/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.535	-0.513	0.127
C2	-0.632	0.637	-0.288
C3	0.762	0.540	0.291
O4	1.383	-0.630	-0.217
H5	-2.528	-0.417	-0.319
H6	-1.660	-0.542	1.213
H7	-1.113	-1.470	-0.186
H8	-0.550	0.677	-1.379
H9	-1.064	1.591	0.030
H10	0.700	0.503	1.389
H11	1.338	1.435	0.019
H12	2.249	-0.718	0.186

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5201	2.5325	2.9405	1.0923	1.0942	1.0910	2.1576	2.1590	2.7608	3.4732	3.7900
C2	1.5201		1.5123	2.3806	2.1695	2.1684	2.1628	1.0948	1.0953	2.1458	2.1473	3.2180
C3	2.5325	1.5123		1.4188	3.4801	2.8084	2.7897	2.1281	2.1230	1.1003	1.0987	1.9504
O4	2.9405	2.3806	1.4188		3.9178	3.3632	2.6335	2.6062	3.3139	2.0807	2.0792	0.9592
H5	1.0923	2.1695	3.4801	3.9178		1.7654	1.7682	2.4969	2.5096	3.7659	4.2998	4.8127
H6	1.0942	2.1684	2.8084	3.3632	1.7654		1.7657	3.0725	2.5117	2.5869	3.7848	4.0452
H7	1.0910	2.1628	2.7897	2.6335	1.7682	1.7657		2.5192	3.0688	3.1080	3.8062	3.4651
H8	2.1576	1.0948	2.1281	2.6062	2.4969	3.0725	2.5192		1.7567	3.0422	2.4681	3.4964
H9	2.1590	1.0953	2.1230	3.3139	2.5096	2.5117	3.0688	1.7567		2.4786	2.4068	4.0411
H10	2.7608	2.1458	1.1003	2.0807	3.7659	2.5869	3.1080	3.0422	2.4786		1.7761	2.3100
H11	3.4732	2.1473	1.0987	2.0792	4.2998	3.7848	3.8062	2.4681	2.4068	1.7761		2.3438
H12	3.7900	3.2180	1.9504	0.9592	4.8127	4.0452	3.4651	3.4964	4.0411	2.3100	2.3438

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	113.260	C1	C2	H8	110.138
C1	C2	H9	110.215	C2	C1	H5	111.234
C2	C1	H6	111.029	C2	C1	H7	110.775
C2	C3	O4	108.578	C2	C3	H10	109.424
C2	C3	H11	109.632	C3	C2	H8	108.367
C3	C2	H9	107.943	C3	O4	H12	108.659
O4	C3	H10	110.741	O4	C3	H11	110.715
H5	C1	H6	107.686	H5	C1	H7	108.166
H6	C1	H7	107.808	H8	C2	H9	106.674
H10	C3	H11	107.737

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.378
2	C	-0.176
3	C	-0.138
4	O	-0.378
5	H	0.126
6	H	0.103
7	H	0.143
8	H	0.117
9	H	0.109
10	H	0.098
11	H	0.109
12	H	0.265

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

	x	y	z	Total
	0.737	0.973	1.039	1.603
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.838	-0.171	2.116
y	-0.171	-27.354	-0.630
z	2.116	-0.630	-26.989

Traceless
	x	y	z
x	4.334	-0.171	2.116
y	-0.171	-2.440	-0.630
z	2.116	-0.630	-1.893

Polar
3z²-r²	-3.787
x²-y²	4.516
xy	-0.171
xz	2.116
yz	-0.630

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

	x	y	z
x	6.689	0.068	0.098
y	0.068	6.063	0.010
z	0.098	0.010	5.755

<r²> (average value of r²) Å²

<r²>	94.879
(<r²>)^1/2	9.741

	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/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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