CCCBDB calculation results Page

using model chemistry: HSEh1PBE/6-311G**

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/6-311G**

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/6-311G**

	hartrees
Energy at 0K	-194.191191
Energy at 298.15K
HF Energy	-194.191191
Nuclear repulsion energy	133.130415

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/6-311G**

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	3902	3747	32.13	103.63	0.30	0.46
2	A	3141	3017	24.23	42.79	0.75	0.86
3	A	3117	2994	48.98	59.22	0.58	0.74
4	A	3085	2963	20.85	97.40	0.71	0.83
5	A	3048	2928	47.87	126.74	0.07	0.12
6	A	3045	2925	28.12	128.55	0.03	0.06
7	A	3013	2894	52.06	97.88	0.75	0.86
8	A	2978	2860	67.73	120.61	0.11	0.20
9	A	1521	1460	3.19	5.73	0.68	0.81
10	A	1507	1447	8.69	6.03	0.75	0.86
11	A	1490	1431	8.88	13.99	0.75	0.86
12	A	1471	1413	3.76	12.20	0.73	0.84
13	A	1458	1401	1.68	1.81	0.18	0.31
14	A	1409	1353	5.92	1.39	0.71	0.83
15	A	1377	1322	0.83	1.25	0.72	0.84
16	A	1330	1277	24.95	10.96	0.74	0.85
17	A	1277	1226	1.81	7.30	0.74	0.85
18	A	1253	1204	37.07	3.01	0.51	0.68
19	A	1164	1118	7.49	0.55	0.19	0.32
20	A	1137	1092	19.14	4.02	0.60	0.75
21	A	1085	1042	36.33	2.64	0.71	0.83
22	A	1000	961	43.82	3.76	0.75	0.86
23	A	928	891	2.53	0.20	0.62	0.77
24	A	883	848	2.49	8.88	0.16	0.28
25	A	776	745	0.73	0.45	0.64	0.78
26	A	480	461	8.38	0.21	0.47	0.64
27	A	329	316	7.99	0.32	0.44	0.61
28	A	256	246	112.55	3.55	0.74	0.85
29	A	226	217	2.02	0.08	0.56	0.72
30	A	151	145	7.05	0.14	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 23919.2 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 22972.0 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/6-311G**

A	B	C
0.48164	0.17293	0.14585

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

Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.529	-0.515	0.128
C2	-0.631	0.642	-0.286
C3	0.766	0.542	0.291
O4	1.371	-0.633	-0.220
H5	-2.514	-0.442	-0.340
H6	-1.675	-0.530	1.213
H7	-1.080	-1.467	-0.163
H8	-0.546	0.679	-1.378
H9	-1.067	1.597	0.029
H10	0.707	0.509	1.390
H11	1.346	1.435	0.014
H12	2.226	-0.735	0.199

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5220	2.5316	2.9227	1.0931	1.0952	1.0918	2.1585	2.1640	2.7643	3.4752	3.7621
C2	1.5220		1.5145	2.3741	2.1737	2.1709	2.1598	1.0958	1.0961	2.1490	2.1505	3.2085
C3	2.5316	1.5145		1.4166	3.4820	2.8209	2.7657	2.1270	2.1310	1.1017	1.1001	1.9421
O4	2.9227	2.3741	1.4166		3.8914	3.3674	2.5896	2.5952	3.3132	2.0828	2.0809	0.9578
H5	1.0931	2.1737	3.4820	3.8914		1.7674	1.7713	2.4918	2.5274	3.7780	4.3064	4.7798
H6	1.0952	2.1709	2.8209	3.3674	1.7674		1.7675	3.0743	2.5093	2.6048	3.7980	4.0359
H7	1.0918	2.1598	2.7657	2.5896	1.7713	1.7675		2.5231	3.0698	3.0841	3.7862	3.4057
H8	2.1585	1.0958	2.1270	2.5952	2.4918	3.0743	2.5231		1.7593	3.0434	2.4668	3.4885
H9	2.1640	1.0961	2.1310	3.3132	2.5274	2.5093	3.0698	1.7593		2.4864	2.4182	4.0388
H10	2.7643	2.1490	1.1017	2.0828	3.7780	2.6048	3.0841	3.0434	2.4864		1.7778	2.2971
H11	3.4752	2.1505	1.1001	2.0809	4.3064	3.7980	3.7862	2.4668	2.4182	1.7778		2.3489
H12	3.7621	3.2085	1.9421	0.9578	4.7798	4.0359	3.4057	3.4885	4.0388	2.2971	2.3489

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	112.965	C1	C2	H8	110.021
C1	C2	H9	110.434	C2	C1	H5	111.396
C2	C1	H6	111.042	C2	C1	H7	110.363
C2	C3	O4	108.143	C2	C3	H10	109.439
C2	C3	H11	109.653	C3	C2	H8	108.070
C3	C2	H9	108.360	C3	O4	H12	108.196
O4	C3	H10	110.982	O4	C3	H11	110.925
H5	C1	H6	107.741	H5	C1	H7	108.328
H6	C1	H7	107.840	H8	C2	H9	106.767
H10	C3	H11	107.688

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.341
2	C	-0.295
3	C	-0.041
4	O	-0.400
5	H	0.121
6	H	0.112
7	H	0.140
8	H	0.134
9	H	0.121
10	H	0.100
11	H	0.108
12	H	0.241

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

	x	y	z	Total
	0.794	0.857	1.015	1.548
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.802	-0.314	2.021
y	-0.314	-27.063	-0.605
z	2.021	-0.605	-26.785

Traceless
	x	y	z
x	4.121	-0.314	2.021
y	-0.314	-2.269	-0.605
z	2.021	-0.605	-1.852

Polar
3z²-r²	-3.704
x²-y²	4.260
xy	-0.314
xz	2.021
yz	-0.605

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

	x	y	z
x	6.465	0.073	0.151
y	0.073	5.768	-0.007
z	0.151	-0.007	5.466

<r²> (average value of r²) Å²

<r²>	94.414
(<r²>)^1/2	9.717

	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/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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