CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/cc-pVDZ

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/cc-pVDZ

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-194.100136
Energy at 298.15K
HF Energy	-194.100136
Nuclear repulsion energy	131.886405

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/cc-pVDZ

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	3679	3658	16.80	126.74	0.30	0.46
2	A	3070	3052	18.70	49.78	0.75	0.86
3	A	3048	3030	38.04	62.73	0.60	0.75
4	A	3009	2992	20.56	104.09	0.70	0.83
5	A	2970	2953	19.99	169.52	0.02	0.03
6	A	2968	2951	46.06	90.91	0.10	0.19
7	A	2904	2888	70.89	109.46	0.73	0.85
8	A	2874	2857	74.45	131.59	0.10	0.18
9	A	1443	1435	3.09	6.86	0.63	0.78
10	A	1434	1426	6.93	8.37	0.75	0.86
11	A	1414	1406	7.33	20.18	0.75	0.86
12	A	1399	1391	4.80	14.19	0.74	0.85
13	A	1397	1388	1.07	2.56	0.58	0.73
14	A	1343	1336	4.57	3.30	0.75	0.86
15	A	1313	1305	1.23	1.55	0.74	0.85
16	A	1276	1268	23.54	11.71	0.75	0.86
17	A	1214	1207	5.06	10.93	0.71	0.83
18	A	1206	1199	25.61	3.95	0.53	0.69
19	A	1112	1106	4.93	1.08	0.34	0.51
20	A	1091	1084	20.68	2.87	0.61	0.76
21	A	1049	1043	25.89	2.99	0.74	0.85
22	A	960	954	51.17	3.49	0.75	0.85
23	A	892	886	2.15	0.32	0.49	0.66
24	A	860	855	2.14	8.89	0.18	0.31
25	A	749	745	0.88	0.50	0.63	0.78
26	A	463	461	6.91	0.29	0.41	0.58
27	A	321	319	5.89	0.27	0.56	0.72
28	A	247	245	90.59	4.75	0.74	0.85
29	A	221	220	3.01	0.22	0.73	0.84
30	A	148	147	7.88	0.17	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 23035.9 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 22902.3 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/cc-pVDZ

A	B	C
0.47203	0.17039	0.14376

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.539	-0.516	0.131
C2	-0.635	0.645	-0.289
C3	0.773	0.546	0.292
O4	1.379	-0.640	-0.226
H5	-2.532	-0.458	-0.358
H6	-1.704	-0.520	1.229
H7	-1.073	-1.483	-0.142
H8	-0.546	0.676	-1.397
H9	-1.074	1.618	0.021
H10	0.712	0.521	1.410
H11	1.358	1.458	0.016
H12	2.236	-0.745	0.228

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5308	2.5497	2.9426	1.1084	1.1108	1.1077	2.1778	2.1867	2.7892	3.5082	3.7836
C2	1.5308		1.5258	2.3892	2.1962	2.1925	2.1774	1.1120	1.1116	2.1715	2.1738	3.2312
C3	2.5497	1.5258		1.4292	3.5150	2.8547	2.7768	2.1469	2.1524	1.1198	1.1184	1.9528
O4	2.9426	2.3892	1.4292		3.9177	3.4109	2.5936	2.6093	3.3429	2.1135	2.1123	0.9757
H5	1.1084	2.1962	3.5150	3.9177		1.7919	1.7968	2.5123	2.5648	3.8223	4.3530	4.8129
H6	1.1108	2.1925	2.8547	3.4109	1.7919		1.7905	3.1098	2.5353	2.6366	3.8422	4.0711
H7	1.1077	2.1774	2.7768	2.5936	1.7968	1.7905		2.5520	3.1048	3.0995	3.8188	3.4098
H8	2.1778	1.1120	2.1469	2.6093	2.5123	3.1098	2.5520		1.7824	3.0800	2.4969	3.5215
H9	2.1867	1.1116	2.1524	3.3429	2.5648	2.5353	3.1048	1.7824		2.5147	2.4375	4.0724
H10	2.7892	2.1715	1.1198	2.1135	3.8223	2.6366	3.0995	3.0800	2.5147		1.8000	2.3068
H11	3.5082	2.1738	1.1184	2.1123	4.3530	3.8422	3.8188	2.4969	2.4375	1.8000		2.3817
H12	3.7836	3.2312	1.9528	0.9757	4.8129	4.0711	3.4098	3.5215	4.0724	2.3068	2.3817

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	113.057	C1	C2	H8	109.976
C1	C2	H9	110.695	C2	C1	H5	111.637
C2	C1	H6	111.199	C2	C1	H7	110.192
C2	C3	O4	107.865	C2	C3	H10	109.375
C2	C3	H11	109.626	C3	C2	H8	107.932
C3	C2	H9	108.371	C3	O4	H12	107.074
O4	C3	H10	111.448	O4	C3	H11	111.440
H5	C1	H6	107.693	H5	C1	H7	108.352
H6	C1	H7	107.623	H8	C2	H9	106.563
H10	C3	H11	107.072

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.059
2	C	-0.074
3	C	0.080
4	O	-0.241
5	H	0.026
6	H	0.025
7	H	0.042
8	H	0.030
9	H	0.016
10	H	0.008
11	H	0.008
12	H	0.138

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

	x	y	z	Total
	0.775	0.660	0.918	1.371
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.988	-0.495	1.921
y	-0.495	-26.986	-0.570
z	1.921	-0.570	-26.774

Traceless
	x	y	z
x	3.892	-0.495	1.921
y	-0.495	-2.105	-0.570
z	1.921	-0.570	-1.787

Polar
3z²-r²	-3.574
x²-y²	3.998
xy	-0.495
xz	1.921
yz	-0.570

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

	x	y	z
x	6.639	0.078	0.184
y	0.078	5.864	-0.009
z	0.184	-0.009	5.517

<r²> (average value of r²) Å²

<r²>	95.719
(<r²>)^1/2	9.784

	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/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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