CCCBDB calculation results Page

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

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

Geometric Data calculated at PBEPBE/daug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/daug-cc-pVTZ

	hartrees
Energy at 0K	-194.175515
Energy at 298.15K
HF Energy	-194.175515
Nuclear repulsion energy	131.943498

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 PBEPBE/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	3721	3721	23.19	125.26	0.22	0.36
2	A	3048	3048	20.86	38.85	0.75	0.86
3	A	3029	3029	39.60	62.58	0.53	0.69
4	A	2993	2993	19.17	88.98	0.67	0.80
5	A	2964	2964	35.10	125.02	0.04	0.08
6	A	2960	2960	33.57	212.63	0.03	0.05
7	A	2926	2926	39.60	103.26	0.75	0.86
8	A	2895	2895	64.39	154.41	0.07	0.14
9	A	1460	1460	3.23	3.52	0.65	0.79
10	A	1454	1454	7.24	2.48	0.72	0.84
11	A	1441	1441	7.68	6.96	0.74	0.85
12	A	1420	1420	3.33	6.99	0.75	0.86
13	A	1390	1390	4.83	0.50	0.53	0.69
14	A	1353	1353	3.49	0.24	0.47	0.64
15	A	1327	1327	1.11	0.79	0.72	0.84
16	A	1279	1279	15.77	4.51	0.74	0.85
17	A	1222	1222	0.11	3.12	0.73	0.84
18	A	1203	1203	28.29	3.04	0.18	0.31
19	A	1117	1117	3.05	1.60	0.18	0.31
20	A	1078	1078	12.94	3.39	0.53	0.69
21	A	1038	1038	33.41	2.35	0.70	0.82
22	A	948	948	61.11	2.71	0.73	0.84
23	A	893	893	2.05	0.32	0.60	0.75
24	A	847	847	1.39	10.43	0.09	0.16
25	A	744	744	0.90	0.25	0.47	0.64
26	A	460	460	7.72	0.27	0.42	0.59
27	A	314	314	5.83	0.46	0.36	0.53
28	A	236	236	94.23	1.92	0.72	0.84
29	A	211	211	1.70	0.09	0.36	0.53
30	A	136	136	8.99	0.14	0.73	0.85

Unscaled Zero Point Vibrational Energy (zpe) 23053.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23053.5 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 PBEPBE/daug-cc-pVTZ

A	B	C
0.48006	0.16785	0.14247

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

Geometric Data calculated at PBEPBE/daug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.552	-0.514	0.129
C2	-0.636	0.635	-0.294
C3	0.763	0.546	0.296
O4	1.401	-0.634	-0.218
H5	-2.549	-0.413	-0.321
H6	-1.679	-0.537	1.222
H7	-1.136	-1.481	-0.180
H8	-0.548	0.664	-1.392
H9	-1.069	1.600	0.013
H10	0.702	0.501	1.400
H11	1.342	1.447	0.024
H12	2.278	-0.706	0.190

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5290	2.5517	2.9762	1.0987	1.1006	1.0976	2.1704	2.1719	2.7796	3.4980	3.8352
C2	1.5290		1.5210	2.4015	2.1815	2.1813	2.1774	1.1017	1.1019	2.1629	2.1623	3.2441
C3	2.5517	1.5210		1.4367	3.5030	2.8269	2.8183	2.1402	2.1329	1.1070	1.1055	1.9682
O4	2.9762	2.4015	1.4367		3.9582	3.4015	2.6753	2.6197	3.3392	2.0973	2.0964	0.9696
H5	1.0987	2.1815	3.5030	3.9582		1.7759	1.7774	2.5128	2.5208	3.7903	4.3272	4.8630
H6	1.1006	2.1813	2.8269	3.4015	1.7759		1.7760	3.0910	2.5298	2.6028	3.8075	4.0923
H7	1.0976	2.1774	2.8183	2.6753	1.7774	1.7760		2.5334	3.0885	3.1316	3.8420	3.5203
H8	2.1704	1.1017	2.1402	2.6197	2.5128	3.0910	2.5334		1.7667	3.0633	2.4881	3.5165
H9	2.1719	1.1019	2.1329	3.3392	2.5208	2.5298	3.0885	1.7667		2.5037	2.4166	4.0688
H10	2.7796	2.1629	1.1070	2.0973	3.7903	2.6028	3.1316	3.0633	2.5037		1.7886	2.3254
H11	3.4980	2.1623	1.1055	2.0964	4.3272	3.8075	3.8420	2.4881	2.4166	1.7886		2.3539
H12	3.8352	3.2441	1.9682	0.9696	4.8630	4.0923	3.5203	3.5165	4.0688	2.3254	2.3539

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	113.566	C1	C2	H8	110.117
C1	C2	H9	110.225	C2	C1	H5	111.180
C2	C1	H6	111.045	C2	C1	H7	110.920
C2	C3	O4	108.541	C2	C3	H10	109.770
C2	C3	H11	109.821	C3	C2	H8	108.319
C3	C2	H9	107.750	C3	O4	H12	108.185
O4	C3	H10	110.401	O4	C3	H11	110.427
H5	C1	H6	107.704	H5	C1	H7	108.055
H6	C1	H7	107.789	H8	C2	H9	106.593
H10	C3	H11	107.876

Electronic energy levels

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

Number	Element	Mulliken
1	C	-1.174
2	C	0.068
3	C	-0.282
4	O	-0.657
5	H	0.179
6	H	0.331
7	H	0.200
8	H	0.288
9	H	0.350
10	H	0.441
11	H	0.240
12	H	0.018

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

	x	y	z	Total
	0.567	0.932	0.924	1.430
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.586	-0.137	2.009
y	-0.137	-27.755	-0.555
z	2.009	-0.555	-27.371

Traceless
	x	y	z
x	3.977	-0.137	2.009
y	-0.137	-2.276	-0.555
z	2.009	-0.555	-1.701

Polar
3z²-r²	-3.401
x²-y²	4.169
xy	-0.137
xz	2.009
yz	-0.555

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

	x	y	z
x	7.823	0.101	0.076
y	0.101	7.061	-0.013
z	0.076	-0.013	6.624

<r²> (average value of r²) Å²

<r²>	96.603
(<r²>)^1/2	9.829

	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: PBEPBE/daug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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