CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/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 PBEPBEultrafine/TZVP

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

Geometric Data calculated at PBEPBEultrafine/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/TZVP

	hartrees
Energy at 0K	-194.169016
Energy at 298.15K
HF Energy	-194.169016
Nuclear repulsion energy	131.931160

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 PBEPBEultrafine/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	3719	3677	19.11	126.48	0.27	0.43
2	A	3058	3023	21.30	41.50	0.75	0.86
3	A	3036	3002	42.93	60.61	0.56	0.71
4	A	3001	2967	19.76	92.15	0.71	0.83
5	A	2969	2935	37.92	89.15	0.06	0.12
6	A	2967	2933	29.43	200.06	0.03	0.06
7	A	2926	2893	51.54	103.07	0.74	0.85
8	A	2894	2861	68.23	142.70	0.09	0.16
9	A	1468	1451	3.78	5.34	0.59	0.74
10	A	1461	1444	7.40	6.44	0.74	0.85
11	A	1446	1430	9.28	14.00	0.75	0.86
12	A	1424	1408	4.01	12.46	0.75	0.86
13	A	1400	1384	2.93	2.48	0.35	0.52
14	A	1362	1347	5.07	1.23	0.72	0.84
15	A	1335	1320	1.14	1.54	0.74	0.85
16	A	1286	1271	16.48	12.03	0.74	0.85
17	A	1230	1216	0.08	8.16	0.75	0.86
18	A	1208	1194	30.34	4.43	0.52	0.68
19	A	1122	1109	3.52	0.89	0.17	0.29
20	A	1083	1071	8.23	3.64	0.58	0.73
21	A	1042	1030	35.34	3.09	0.69	0.81
22	A	952	941	63.38	3.53	0.75	0.86
23	A	899	889	2.74	0.28	0.74	0.85
24	A	850	840	1.85	8.83	0.16	0.28
25	A	750	742	1.08	0.43	0.75	0.86
26	A	464	459	8.69	0.27	0.49	0.65
27	A	319	316	6.28	0.44	0.38	0.55
28	A	237	235	111.01	3.07	0.75	0.86
29	A	217	214	2.08	0.07	0.37	0.54
30	A	143	141	9.65	0.16	0.69	0.82

Unscaled Zero Point Vibrational Energy (zpe) 23134.0 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 22870.3 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 PBEPBEultrafine/TZVP

A	B	C
0.47799	0.16844	0.14265

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

Geometric Data calculated at PBEPBEultrafine/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.549	-0.516	0.129
C2	-0.636	0.637	-0.292
C3	0.766	0.547	0.294
O4	1.397	-0.637	-0.219
H5	-2.545	-0.422	-0.328
H6	-1.684	-0.535	1.222
H7	-1.123	-1.482	-0.174
H8	-0.551	0.672	-1.391
H9	-1.071	1.601	0.020
H10	0.701	0.512	1.400
H11	1.343	1.451	0.017
H12	2.269	-0.714	0.201

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5297	2.5523	2.9691	1.0998	1.1017	1.0985	2.1721	2.1730	2.7814	3.4989	3.8244
C2	1.5297		1.5215	2.4001	2.1837	2.1829	2.1774	1.1026	1.1031	2.1604	2.1617	3.2417
C3	2.5523	1.5215		1.4363	3.5052	2.8342	2.8111	2.1414	2.1348	1.1088	1.1073	1.9649
O4	2.9691	2.4001	1.4363		3.9494	3.4028	2.6585	2.6233	3.3400	2.1031	2.1015	0.9711
H5	1.0998	2.1837	3.5052	3.9494		1.7771	1.7799	2.5109	2.5280	3.7946	4.3293	4.8522
H6	1.1017	2.1829	2.8342	3.4028	1.7771		1.7775	3.0935	2.5265	2.6109	3.8152	4.0871
H7	1.0985	2.1774	2.8111	2.6585	1.7799	1.7775		2.5397	3.0897	3.1272	3.8364	3.4985
H8	2.1721	1.1026	2.1414	2.6233	2.5109	3.0935	2.5397		1.7680	3.0632	2.4848	3.5226
H9	2.1730	1.1031	2.1348	3.3400	2.5280	2.5265	3.0897	1.7680		2.4961	2.4181	4.0681
H10	2.7814	2.1604	1.1088	2.1031	3.7946	2.6109	3.1272	3.0632	2.4961		1.7904	2.3236
H11	3.4989	2.1617	1.1073	2.1015	4.3293	3.8152	3.8364	2.4848	2.4181	1.7904		2.3619
H12	3.8244	3.2417	1.9649	0.9711	4.8522	4.0871	3.4985	3.5226	4.0681	2.3236	2.3619

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	113.544	C1	C2	H8	110.155
C1	C2	H9	110.200	C2	C1	H5	111.245
C2	C1	H6	111.061	C2	C1	H7	110.820
C2	C3	O4	108.440	C2	C3	H10	109.439
C2	C3	H11	109.625	C3	C2	H8	108.327
C3	C2	H9	107.791	C3	O4	H12	107.851
O4	C3	H10	110.789	O4	C3	H11	110.758
H5	C1	H6	107.653	H5	C1	H7	108.133
H6	C1	H7	107.781	H8	C2	H9	106.553
H10	C3	H11	107.777

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.373
2	C	-0.177
3	C	-0.162
4	O	-0.351
5	H	0.126
6	H	0.103
7	H	0.140
8	H	0.116
9	H	0.109
10	H	0.099
11	H	0.112
12	H	0.257

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

	x	y	z	Total
	0.708	0.937	1.009	1.548
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.192	-0.185	2.114
y	-0.185	-27.649	-0.616
z	2.114	-0.616	-27.299

Traceless
	x	y	z
x	4.281	-0.185	2.114
y	-0.185	-2.404	-0.616
z	2.114	-0.616	-1.878

Polar
3z²-r²	-3.756
x²-y²	4.457
xy	-0.185
xz	2.114
yz	-0.616

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

	x	y	z
x	7.090	0.075	0.114
y	0.075	6.376	0.012
z	0.114	0.012	6.024

<r²> (average value of r²) Å²

<r²>	96.393
(<r²>)^1/2	9.818

	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: PBEPBEultrafine/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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