CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/aug-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/aug-cc-pVDZ

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-194.124412
Energy at 298.15K
HF Energy	-194.124412
Nuclear repulsion energy	131.551098

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/aug-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	3720	3697	21.51	125.28	0.22	0.37
2	A	3066	3047	22.18	41.02	0.75	0.86
3	A	3046	3027	42.77	58.48	0.55	0.71
4	A	3013	2995	18.03	90.81	0.72	0.83
5	A	2974	2955	53.75	119.30	0.07	0.12
6	A	2970	2952	21.45	218.61	0.01	0.02
7	A	2945	2927	38.53	105.92	0.75	0.86
8	A	2905	2887	67.89	150.66	0.07	0.13
9	A	1441	1432	2.26	3.55	0.67	0.81
10	A	1431	1422	8.39	1.89	0.73	0.85
11	A	1418	1409	7.36	7.35	0.74	0.85
12	A	1402	1393	3.11	7.55	0.75	0.85
13	A	1378	1370	3.82	0.67	0.42	0.59
14	A	1340	1332	4.50	0.37	0.72	0.84
15	A	1308	1300	0.78	0.90	0.69	0.82
16	A	1270	1262	19.34	4.87	0.75	0.86
17	A	1213	1205	0.70	3.55	0.70	0.82
18	A	1201	1194	26.10	2.95	0.18	0.31
19	A	1110	1104	2.92	1.63	0.19	0.32
20	A	1077	1070	22.22	3.38	0.51	0.68
21	A	1047	1041	23.92	2.85	0.71	0.83
22	A	948	942	57.79	2.67	0.73	0.84
23	A	886	880	1.81	0.34	0.46	0.63
24	A	852	847	1.09	10.74	0.09	0.16
25	A	739	735	0.84	0.24	0.54	0.70
26	A	460	457	7.34	0.25	0.41	0.58
27	A	319	317	9.91	0.52	0.43	0.60
28	A	251	249	90.51	1.94	0.72	0.84
29	A	210	209	1.81	0.08	0.35	0.52
30	A	131	130	8.37	0.15	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 23033.7 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 22893.1 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/aug-cc-pVDZ

A	B	C
0.47695	0.16716	0.14193

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.556	-0.514	0.130
C2	-0.636	0.635	-0.296
C3	0.766	0.547	0.297
O4	1.402	-0.637	-0.218
H5	-2.558	-0.410	-0.326
H6	-1.686	-0.531	1.230
H7	-1.137	-1.489	-0.177
H8	-0.545	0.661	-1.400
H9	-1.071	1.608	0.010
H10	0.704	0.504	1.409
H11	1.350	1.453	0.021
H12	2.283	-0.709	0.187

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5324	2.5584	2.9805	1.1057	1.1076	1.1046	2.1782	2.1795	2.7890	3.5106	3.8439
C2	1.5324		1.5247	2.4031	2.1883	2.1891	2.1854	1.1083	1.1087	2.1724	2.1709	3.2491
C3	2.5584	1.5247		1.4395	3.5148	2.8363	2.8273	2.1479	2.1403	1.1139	1.1124	1.9725
O4	2.9805	2.4031	1.4395		3.9674	3.4117	2.6784	2.6213	3.3472	2.1055	2.1042	0.9722
H5	1.1057	2.1883	3.5148	3.9674		1.7876	1.7895	2.5209	2.5292	3.8060	4.3433	4.8767
H6	1.1076	2.1891	2.8363	3.4117	1.7876		1.7883	3.1052	2.5380	2.6107	3.8229	4.1070
H7	1.1046	2.1854	2.8273	2.6784	1.7895	1.7883		2.5432	3.1027	3.1428	3.8575	3.5266
H8	2.1782	1.1083	2.1479	2.6213	2.5209	3.1052	2.5432		1.7783	3.0783	2.4978	3.5201
H9	2.1795	1.1087	2.1403	3.3472	2.5292	2.5380	3.1027	1.7783		2.5152	2.4258	4.0797
H10	2.7890	2.1724	1.1139	2.1055	3.8060	2.6107	3.1428	3.0783	2.5152		1.8009	2.3354
H11	3.5106	2.1709	1.1124	2.1042	4.3433	3.8229	3.8575	2.4978	2.4258	1.8009		2.3604
H12	3.8439	3.2491	1.9725	0.9722	4.8767	4.1070	3.5266	3.5201	4.0797	2.3354	2.3604

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	113.621	C1	C2	H8	110.112
C1	C2	H9	110.192	C2	C1	H5	111.067
C2	C1	H6	111.005	C2	C1	H7	110.899
C2	C3	O4	108.296	C2	C3	H10	109.856
C2	C3	H11	109.830	C3	C2	H8	108.289
C3	C2	H9	107.687	C3	O4	H12	108.183
O4	C3	H10	110.445	O4	C3	H11	110.436
H5	C1	H6	107.736	H5	C1	H7	108.122
H6	C1	H7	107.875	H8	C2	H9	106.672
H10	C3	H11	107.976

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.589
2	C	0.682
3	C	0.961
4	O	-0.444
5	H	-0.216
6	H	-0.207
7	H	-0.166
8	H	-0.327
9	H	-0.289
10	H	-0.349
11	H	-0.319
12	H	0.086

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

	x	y	z	Total
	0.570	0.935	0.915	1.427
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.691	-0.144	1.984
y	-0.144	-27.865	-0.541
z	1.984	-0.541	-27.478

Traceless
	x	y	z
x	3.980	-0.144	1.984
y	-0.144	-2.280	-0.541
z	1.984	-0.541	-1.700

Polar
3z²-r²	-3.400
x²-y²	4.173
xy	-0.144
xz	1.984
yz	-0.541

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

	x	y	z
x	7.853	0.094	0.083
y	0.094	7.076	-0.010
z	0.083	-0.010	6.641

<r²> (average value of r²) Å²

<r²>	97.064
(<r²>)^1/2	9.852

	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/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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