CCCBDB calculation results Page

using model chemistry: PBE1PBE/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 PBE1PBE/6-311G*

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/6-311G*

	hartrees
Energy at 0K	-194.158830
Energy at 298.15K
HF Energy	-194.158830
Nuclear repulsion energy	133.185620

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 PBE1PBE/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	3862	3702	14.14	110.71	0.32	0.48
2	A	3148	3018	28.19	41.04	0.75	0.86
3	A	3121	2992	56.01	59.09	0.59	0.74
4	A	3092	2964	22.97	96.49	0.72	0.84
5	A	3056	2929	43.59	149.38	0.05	0.10
6	A	3052	2925	39.57	92.75	0.06	0.11
7	A	3018	2893	58.50	97.77	0.75	0.86
8	A	2986	2862	75.08	113.83	0.12	0.22
9	A	1538	1474	3.15	5.29	0.68	0.81
10	A	1525	1462	9.72	6.89	0.75	0.86
11	A	1509	1447	9.93	15.57	0.75	0.86
12	A	1487	1425	4.17	12.85	0.72	0.84
13	A	1474	1413	1.96	2.03	0.20	0.34
14	A	1423	1364	6.51	1.69	0.67	0.81
15	A	1387	1329	0.71	1.42	0.71	0.83
16	A	1344	1289	29.60	12.25	0.74	0.85
17	A	1286	1232	1.53	7.79	0.75	0.85
18	A	1264	1211	44.81	3.61	0.53	0.69
19	A	1172	1123	7.97	0.56	0.20	0.33
20	A	1143	1096	18.08	4.23	0.60	0.75
21	A	1091	1046	39.01	2.64	0.71	0.83
22	A	1007	965	41.88	3.87	0.75	0.86
23	A	933	894	2.77	0.18	0.67	0.80
24	A	887	850	2.73	8.59	0.17	0.30
25	A	778	746	0.70	0.49	0.69	0.82
26	A	482	462	9.39	0.22	0.44	0.61
27	A	334	320	19.26	0.58	0.58	0.73
28	A	276	265	123.40	3.64	0.73	0.84
29	A	229	219	2.36	0.06	0.48	0.65
30	A	152	146	6.53	0.15	0.75	0.85

Unscaled Zero Point Vibrational Energy (zpe) 24027.1 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 23030.0 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 PBE1PBE/6-311G*

A	B	C
0.48231	0.17314	0.14595

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

Geometric Data calculated at PBE1PBE/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.528	-0.513	0.127
C2	-0.630	0.642	-0.285
C3	0.766	0.541	0.290
O4	1.368	-0.634	-0.218
H5	-2.518	-0.433	-0.332
H6	-1.668	-0.539	1.213
H7	-1.090	-1.467	-0.174
H8	-0.546	0.682	-1.377
H9	-1.065	1.598	0.032
H10	0.713	0.512	1.390
H11	1.349	1.432	0.010
H12	2.232	-0.735	0.187

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5208	2.5307	2.9195	1.0934	1.0953	1.0916	2.1577	2.1636	2.7693	3.4753	3.7673
C2	1.5208		1.5132	2.3717	2.1733	2.1721	2.1615	1.0960	1.0965	2.1505	2.1508	3.2106
C3	2.5307	1.5132		1.4142	3.4815	2.8191	2.7736	2.1263	2.1301	1.1021	1.1006	1.9456
O4	2.9195	2.3717	1.4142		3.8927	3.3580	2.5958	2.5965	3.3110	2.0802	2.0782	0.9590
H5	1.0934	2.1733	3.4815	3.8927		1.7661	1.7694	2.4945	2.5234	3.7806	4.3066	4.7873
H6	1.0953	2.1721	2.8191	3.3580	1.7661		1.7662	3.0755	2.5152	2.6086	3.7997	4.0377
H7	1.0916	2.1615	2.7736	2.5958	1.7694	1.7662		2.5219	3.0714	3.1003	3.7926	3.4208
H8	2.1577	1.0960	2.1263	2.5965	2.4945	3.0755	2.5219		1.7581	3.0448	2.4651	3.4888
H9	2.1636	1.0965	2.1301	3.3110	2.5234	2.5152	3.0714	1.7581		2.4869	2.4198	4.0415
H10	2.7693	2.1505	1.1021	2.0802	3.7806	2.6086	3.1003	3.0448	2.4869		1.7769	2.3043
H11	3.4753	2.1508	1.1006	2.0782	4.3066	3.7997	3.7926	2.4651	2.4198	1.7769		2.3461
H12	3.7673	3.2106	1.9456	0.9590	4.7873	4.0377	3.4208	3.4888	4.0415	2.3043	2.3461

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	113.047	C1	C2	H8	110.028
C1	C2	H9	110.459	C2	C1	H5	111.424
C2	C1	H6	111.211	C2	C1	H7	110.587
C2	C3	O4	108.182	C2	C3	H10	109.622
C2	C3	H11	109.731	C3	C2	H8	108.091
C3	C2	H9	108.360	C3	O4	H12	108.615
O4	C3	H10	110.919	O4	C3	H11	110.841
H5	C1	H6	107.590	H5	C1	H7	108.150
H6	C1	H7	107.726	H8	C2	H9	106.619
H10	C3	H11	107.541

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.662
2	C	-0.466
3	C	-0.201
4	O	-0.575
5	H	0.222
6	H	0.212
7	H	0.244
8	H	0.228
9	H	0.214
10	H	0.190
11	H	0.199
12	H	0.395

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

	x	y	z	Total
	0.893	0.891	1.051	1.642
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.565	-0.371	2.074
y	-0.371	-27.212	-0.622
z	2.074	-0.622	-26.894

Traceless
	x	y	z
x	4.488	-0.371	2.074
y	-0.371	-2.482	-0.622
z	2.074	-0.622	-2.005

Polar
3z²-r²	-4.010
x²-y²	4.647
xy	-0.371
xz	2.074
yz	-0.622

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

	x	y	z
x	6.317	0.059	0.147
y	0.059	5.644	-0.000
z	0.147	-0.000	5.353

<r²> (average value of r²) Å²

<r²>	94.380
(<r²>)^1/2	9.715

	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: PBE1PBE/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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