CCCBDB calculation results Page

using model chemistry: TPSSh/daug-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 TPSSh/daug-cc-pVDZ

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

Geometric Data calculated at TPSSh/daug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at TPSSh/daug-cc-pVDZ

	hartrees
Energy at 0K	-194.390740
Energy at 298.15K
HF Energy	-194.390740
Nuclear repulsion energy	132.017925

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 TPSSh/daug-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	3786	3786	21.73	119.43	0.23	0.37
2	A	3113	3113	34.62	36.21	0.75	0.86
3	A	3091	3091	62.33	59.56	0.54	0.70
4	A	3063	3063	22.78	89.59	0.71	0.83
5	A	3029	3029	67.94	161.28	0.06	0.11
6	A	3022	3022	37.30	174.24	0.02	0.04
7	A	3009	3009	26.64	101.44	0.69	0.81
8	A	2974	2974	69.34	134.14	0.08	0.15
9	A	1507	1507	1.25	3.38	0.69	0.82
10	A	1498	1498	6.37	1.78	0.74	0.85
11	A	1485	1485	6.09	7.36	0.75	0.86
12	A	1466	1466	2.09	8.00	0.74	0.85
13	A	1427	1427	5.18	0.56	0.29	0.44
14	A	1397	1397	2.10	0.25	0.68	0.81
15	A	1360	1360	2.37	0.80	0.69	0.82
16	A	1312	1312	16.65	5.02	0.73	0.85
17	A	1253	1253	0.13	3.16	0.72	0.84
18	A	1235	1235	32.79	2.48	0.25	0.39
19	A	1148	1148	3.98	1.57	0.11	0.20
20	A	1101	1101	13.14	3.73	0.50	0.67
21	A	1065	1065	33.29	3.01	0.68	0.81
22	A	969	969	55.34	3.32	0.72	0.83
23	A	909	909	2.01	0.35	0.59	0.74
24	A	865	865	0.73	12.86	0.08	0.15
25	A	755	755	1.03	0.28	0.37	0.54
26	A	463	463	7.57	0.27	0.45	0.62
27	A	316	316	11.36	0.45	0.41	0.58
28	A	255	255	92.19	1.64	0.71	0.83
29	A	213	213	1.87	0.08	0.37	0.54
30	A	132	132	7.41	0.15	0.73	0.84

Unscaled Zero Point Vibrational Energy (zpe) 23608.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23608.8 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 TPSSh/daug-cc-pVDZ

A	B	C
0.47684	0.16904	0.14297

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

Geometric Data calculated at TPSSh/daug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.547	-0.516	0.130
C2	-0.635	0.639	-0.293
C3	0.767	0.551	0.295
O4	1.390	-0.639	-0.216
H5	-2.546	-0.408	-0.314
H6	-1.665	-0.543	1.224
H7	-1.130	-1.479	-0.190
H8	-0.550	0.670	-1.390
H9	-1.071	1.600	0.022
H10	0.714	0.510	1.398
H11	1.353	1.440	0.009
H12	2.269	-0.718	0.179

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5319	2.5537	2.9605	1.0987	1.1003	1.0972	2.1706	2.1720	2.7880	3.5008	3.8219
C2	1.5319		1.5232	2.3963	2.1796	2.1817	2.1778	1.1004	1.1012	2.1672	2.1648	3.2402
C3	2.5537	1.5232		1.4372	3.5027	2.8236	2.8203	2.1424	2.1335	1.1045	1.1031	1.9696
O4	2.9605	2.3963	1.4372		3.9445	3.3791	2.6567	2.6187	3.3356	2.0932	2.0921	0.9666
H5	1.0987	2.1796	3.5027	3.9445		1.7777	1.7798	2.5106	2.5150	3.7952	4.3276	4.8503
H6	1.1003	2.1817	2.8236	3.3791	1.7777		1.7784	3.0895	2.5274	2.6073	3.8101	4.0743
H7	1.0972	2.1778	2.8203	2.6567	1.7798	1.7784		2.5286	3.0870	3.1428	3.8379	3.5025
H8	2.1706	1.1004	2.1424	2.6187	2.5106	3.0895	2.5286		1.7695	3.0653	2.4851	3.5124
H9	2.1720	1.1012	2.1335	3.3356	2.5150	2.5274	3.0870	1.7695		2.5029	2.4289	4.0682
H10	2.7880	2.1672	1.1045	2.0932	3.7952	2.6073	3.1428	3.0653	2.5029		1.7894	2.3262
H11	3.5008	2.1648	1.1031	2.0921	4.3276	3.8101	3.8379	2.4851	2.4289	1.7894		2.3510
H12	3.8219	3.2402	1.9696	0.9666	4.8503	4.0743	3.5025	3.5124	4.0682	2.3262	2.3510

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	113.419	C1	C2	H8	110.023
C1	C2	H9	110.083	C2	C1	H5	110.828
C2	C1	H6	110.894	C2	C1	H7	110.779
C2	C3	O4	108.048	C2	C3	H10	110.103
C2	C3	H11	110.001	C3	C2	H8	108.417
C3	C2	H9	107.687	C3	O4	H12	108.455
O4	C3	H10	110.199	O4	C3	H11	110.191
H5	C1	H6	107.884	H5	C1	H7	108.292
H6	C1	H7	108.050	H8	C2	H9	106.980
H10	C3	H11	108.301

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.630
2	C	0.106
3	C	1.989
4	O	-0.816
5	H	-0.269
6	H	-0.153
7	H	-0.071
8	H	-0.354
9	H	-0.561
10	H	-0.438
11	H	-0.537
12	H	0.473

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

	x	y	z	Total
	0.580	0.980	0.935	1.474
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	7.557	0.080	0.069
y	0.080	6.831	-0.006
z	0.069	-0.006	6.393

<r²> (average value of r²) Å²

<r²>	96.208
(<r²>)^1/2	9.809

	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: TPSSh/daug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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