CCCBDB calculation results Page

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

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

Geometric Data calculated at TPSSh/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at TPSSh/aug-cc-pVDZ

	hartrees
Energy at 0K	-194.389876
Energy at 298.15K
HF Energy	-194.389876
Nuclear repulsion energy	131.996644

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/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	3787	3663	21.24	119.18	0.23	0.37
2	A	3116	3014	33.39	36.07	0.75	0.86
3	A	3093	2992	61.54	59.53	0.53	0.69
4	A	3066	2966	22.91	87.20	0.72	0.84
5	A	3031	2932	62.03	179.79	0.05	0.09
6	A	3025	2926	42.66	151.80	0.03	0.06
7	A	3012	2914	25.59	100.87	0.68	0.81
8	A	2977	2879	68.41	131.27	0.08	0.15
9	A	1507	1458	1.36	3.25	0.70	0.82
10	A	1497	1448	6.20	1.79	0.74	0.85
11	A	1485	1436	5.90	7.32	0.75	0.86
12	A	1469	1421	2.05	7.97	0.74	0.85
13	A	1428	1381	5.28	0.71	0.25	0.40
14	A	1399	1353	2.10	0.25	0.71	0.83
15	A	1362	1317	2.40	0.83	0.68	0.81
16	A	1314	1271	16.97	5.14	0.73	0.85
17	A	1254	1213	0.12	3.12	0.72	0.84
18	A	1237	1197	32.97	2.49	0.28	0.43
19	A	1149	1112	3.82	1.51	0.11	0.21
20	A	1103	1066	12.35	3.71	0.51	0.68
21	A	1067	1032	33.43	3.14	0.66	0.79
22	A	970	938	55.12	3.36	0.71	0.83
23	A	911	881	2.10	0.36	0.62	0.77
24	A	865	837	0.72	12.76	0.09	0.16
25	A	759	734	1.05	0.30	0.37	0.54
26	A	464	449	7.60	0.25	0.46	0.63
27	A	320	309	13.34	0.47	0.44	0.61
28	A	257	248	90.51	1.73	0.72	0.83
29	A	215	208	1.83	0.08	0.36	0.53
30	A	134	129	7.75	0.16	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 23634.7 cm^-1
Scaled (by 0.9673) Zero Point Vibrational Energy (zpe) 22861.9 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/aug-cc-pVDZ

A	B	C
0.47726	0.16884	0.14292

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

Geometric Data calculated at TPSSh/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.549	-0.515	0.130
C2	-0.634	0.638	-0.294
C3	0.767	0.550	0.296
O4	1.391	-0.639	-0.216
H5	-2.546	-0.409	-0.319
H6	-1.672	-0.536	1.224
H7	-1.130	-1.480	-0.183
H8	-0.547	0.665	-1.391
H9	-1.070	1.601	0.017
H10	0.713	0.508	1.399
H11	1.353	1.441	0.012
H12	2.271	-0.717	0.177

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5318	2.5541	2.9627	1.0991	1.1008	1.0976	2.1707	2.1722	2.7880	3.5016	3.8250
C2	1.5318		1.5231	2.3956	2.1795	2.1822	2.1782	1.1007	1.1015	2.1682	2.1654	3.2399
C3	2.5541	1.5231		1.4374	3.5031	2.8265	2.8196	2.1417	2.1343	1.1050	1.1036	1.9700
O4	2.9627	2.3956	1.4374		3.9450	3.3863	2.6581	2.6147	3.3357	2.0937	2.0922	0.9667
H5	1.0991	2.1795	3.5031	3.9450		1.7783	1.7805	2.5095	2.5157	3.7968	4.3282	4.8518
H6	1.1008	2.1822	2.8265	3.3863	1.7783		1.7792	3.0902	2.5271	2.6097	3.8120	4.0833
H7	1.0976	2.1782	2.8196	2.6581	1.7805	1.7792		2.5298	3.0878	3.1393	3.8388	3.5041
H8	2.1707	1.1007	2.1417	2.6147	2.5095	3.0902	2.5298		1.7699	3.0658	2.4861	3.5083
H9	2.1722	1.1015	2.1343	3.3357	2.5157	2.5271	3.0878	1.7699		2.5068	2.4287	4.0689
H10	2.7880	2.1682	1.1050	2.0937	3.7968	2.6097	3.1393	3.0658	2.5068		1.7902	2.3277
H11	3.5016	2.1654	1.1036	2.0922	4.3282	3.8120	3.8388	2.4861	2.4287	1.7902		2.3501
H12	3.8250	3.2399	1.9700	0.9667	4.8518	4.0833	3.5041	3.5083	4.0689	2.3277	2.3501

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	113.461	C1	C2	H8	110.013
C1	C2	H9	110.084	C2	C1	H5	110.800
C2	C1	H6	110.910	C2	C1	H7	110.786
C2	C3	O4	108.001	C2	C3	H10	110.167
C2	C3	H11	110.025	C3	C2	H8	108.348
C3	C2	H9	107.732	C3	O4	H12	108.465
O4	C3	H10	110.194	O4	C3	H11	110.157
H5	C1	H6	107.870	H5	C1	H7	108.300
H6	C1	H7	108.061	H8	C2	H9	106.968
H10	C3	H11	108.298

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.428
2	C	0.437
3	C	0.858
4	O	-0.499
5	H	-0.150
6	H	-0.141
7	H	-0.102
8	H	-0.230
9	H	-0.191
10	H	-0.271
11	H	-0.244
12	H	0.105

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

	x	y	z	Total
	0.582	0.982	0.935	1.476
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	7.530	0.076	0.077
y	0.076	6.787	-0.005
z	0.077	-0.005	6.347

<r²> (average value of r²) Å²

<r²>	96.251
(<r²>)^1/2	9.811

	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/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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