CCCBDB calculation results Page

using model chemistry: HSEh1PBE/Def2TZVPP

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/Def2TZVPP

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/Def2TZVPP
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/Def2TZVPP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/Def2TZVPP

	hartrees
Energy at 0K	-194.219226
Energy at 298.15K
HF Energy	-194.219226
Nuclear repulsion energy	133.140881

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/Def2TZVPP

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	3900	3900	35.10	107.62	0.25	0.40
2	A	3137	3137	21.49	37.11	0.75	0.86
3	A	3116	3116	42.00	55.64	0.56	0.71
4	A	3084	3084	18.19	87.64	0.69	0.81
5	A	3048	3048	55.26	96.95	0.08	0.15
6	A	3046	3046	18.06	185.89	0.01	0.03
7	A	3019	3019	38.42	92.70	0.75	0.86
8	A	2985	2985	62.56	131.21	0.09	0.16
9	A	1515	1515	3.20	4.53	0.66	0.79
10	A	1503	1503	8.36	3.51	0.75	0.86
11	A	1489	1489	7.91	9.28	0.75	0.86
12	A	1470	1470	3.14	9.16	0.75	0.86
13	A	1451	1451	3.57	1.55	0.15	0.25
14	A	1407	1407	4.58	0.43	0.75	0.86
15	A	1377	1377	0.61	1.00	0.75	0.85
16	A	1324	1324	20.16	7.60	0.73	0.84
17	A	1273	1273	1.05	5.18	0.73	0.85
18	A	1247	1247	36.33	2.08	0.41	0.58
19	A	1162	1162	6.24	1.00	0.08	0.15
20	A	1133	1133	21.47	3.75	0.55	0.71
21	A	1081	1081	35.60	2.58	0.69	0.81
22	A	996	996	46.26	3.20	0.75	0.86
23	A	926	926	2.08	0.19	0.57	0.73
24	A	880	880	1.88	9.83	0.12	0.21
25	A	773	773	0.65	0.28	0.60	0.75
26	A	478	478	7.98	0.21	0.47	0.64
27	A	326	326	5.62	0.27	0.36	0.52
28	A	242	242	105.31	2.40	0.75	0.85
29	A	223	223	1.96	0.05	0.51	0.68
30	A	145	145	8.64	0.15	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 23877.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23877.8 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/Def2TZVPP

A	B	C
0.48653	0.17152	0.14531

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

Geometric Data calculated at HSEh1PBE/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.535	-0.512	0.127
C2	-0.631	0.636	-0.289
C3	0.761	0.539	0.293
O4	1.382	-0.628	-0.217
H5	-2.525	-0.419	-0.324
H6	-1.666	-0.534	1.212
H7	-1.112	-1.469	-0.178
H8	-0.545	0.671	-1.379
H9	-1.062	1.591	0.023
H10	0.699	0.496	1.390
H11	1.338	1.433	0.025
H12	2.247	-0.719	0.183

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5195	2.5306	2.9401	1.0912	1.0932	1.0901	2.1562	2.1584	2.7576	3.4714	3.7882
C2	1.5195		1.5116	2.3777	2.1684	2.1667	2.1617	1.0940	1.0941	2.1465	2.1475	3.2151
C3	2.5306	1.5116		1.4168	3.4776	2.8076	2.7852	2.1259	2.1226	1.0991	1.0976	1.9498
O4	2.9401	2.3777	1.4168		3.9139	3.3675	2.6319	2.5979	3.3104	2.0766	2.0752	0.9569
H5	1.0912	2.1684	3.4776	3.9139		1.7640	1.7664	2.4945	2.5105	3.7643	4.2985	4.8076
H6	1.0932	2.1667	2.8076	3.3675	1.7640		1.7641	3.0699	2.5096	2.5856	3.7817	4.0496
H7	1.0901	2.1617	2.7852	2.6319	1.7664	1.7641		2.5185	3.0673	3.0979	3.8029	3.4597
H8	2.1562	1.0940	2.1259	2.5979	2.4945	3.0699	2.5185		1.7553	3.0407	2.4699	3.4875
H9	2.1584	1.0941	2.1226	3.3104	2.5105	2.5096	3.0673	1.7553		2.4845	2.4060	4.0390
H10	2.7576	2.1465	1.0991	2.0766	3.7643	2.5856	3.0979	3.0407	2.4845		1.7740	2.3082
H11	3.4714	2.1475	1.0976	2.0752	4.2985	3.7817	3.8029	2.4699	2.4060	1.7740		2.3408
H12	3.7882	3.2151	1.9498	0.9569	4.8076	4.0496	3.4597	3.4875	4.0390	2.3082	2.3408

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	113.205	C1	C2	H8	110.118
C1	C2	H9	110.288	C2	C1	H5	111.260
C2	C1	H6	111.001	C2	C1	H7	110.785
C2	C3	O4	108.523	C2	C3	H10	109.596
C2	C3	H11	109.764	C3	C2	H8	108.281
C3	C2	H9	108.025	C3	O4	H12	108.902
O4	C3	H10	110.620	O4	C3	H11	110.607
H5	C1	H6	107.709	H5	C1	H7	108.141
H6	C1	H7	107.801	H8	C2	H9	106.684
H10	C3	H11	107.723

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.237
2	C	-0.077
3	C	0.002
4	O	-0.338
5	H	0.077
6	H	0.061
7	H	0.091
8	H	0.059
9	H	0.049
10	H	0.058
11	H	0.071
12	H	0.184

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

	x	y	z	Total
	0.687	0.884	0.951	1.468
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.009	-0.263	1.971
y	-0.263	-27.241	-0.567
z	1.971	-0.567	-26.894

Traceless
	x	y	z
x	4.059	-0.263	1.971
y	-0.263	-2.289	-0.567
z	1.971	-0.567	-1.770

Polar
3z²-r²	-3.540
x²-y²	4.232
xy	-0.263
xz	1.971
yz	-0.567

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

	x	y	z
x	7.002	0.100	0.109
y	0.100	6.288	-0.002
z	0.109	-0.002	5.927

<r²> (average value of r²) Å²

<r²>	94.761
(<r²>)^1/2	9.735

	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/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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