CCCBDB calculation results Page

using model chemistry: PBE1PBE/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 PBE1PBE/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-194.149965
Energy at 298.15K
HF Energy	-194.149965
Nuclear repulsion energy	132.656911

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 PBE1PBE/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	3892	3743	34.85	107.52	0.22	0.36
2	A	3152	3031	22.47	37.44	0.75	0.86
3	A	3131	3011	43.91	53.15	0.56	0.72
4	A	3101	2982	17.24	86.02	0.71	0.83
5	A	3060	2943	56.28	148.12	0.05	0.10
6	A	3051	2934	29.20	169.16	0.02	0.03
7	A	3040	2924	24.53	95.36	0.69	0.82
8	A	2999	2884	63.70	133.57	0.08	0.14
9	A	1494	1436	2.63	3.35	0.70	0.82
10	A	1479	1422	9.82	1.44	0.75	0.86
11	A	1465	1409	7.39	6.77	0.74	0.85
12	A	1451	1396	2.92	7.26	0.74	0.85
13	A	1436	1381	3.12	0.68	0.22	0.36
14	A	1394	1340	5.09	0.49	0.74	0.85
15	A	1356	1304	0.51	0.79	0.68	0.81
16	A	1315	1265	23.42	4.80	0.74	0.85
17	A	1261	1213	2.32	3.18	0.69	0.82
18	A	1242	1194	32.07	1.79	0.20	0.34
19	A	1154	1109	6.56	1.37	0.18	0.30
20	A	1132	1088	30.96	3.93	0.45	0.62
21	A	1087	1045	22.03	2.85	0.70	0.82
22	A	993	955	45.77	2.70	0.72	0.84
23	A	916	881	1.76	0.27	0.37	0.54
24	A	884	850	1.47	11.00	0.09	0.16
25	A	766	736	0.65	0.22	0.45	0.62
26	A	476	458	7.64	0.22	0.46	0.63
27	A	328	316	10.86	0.40	0.39	0.56
28	A	260	250	98.47	1.60	0.72	0.84
29	A	221	212	2.01	0.07	0.34	0.51
30	A	139	134	7.87	0.14	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 23838.1 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 22922.8 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 PBE1PBE/aug-cc-pVDZ

A	B	C
0.48377	0.17032	0.14435

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

Geometric Data calculated at PBE1PBE/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.542	-0.511	0.128
C2	-0.631	0.635	-0.290
C3	0.764	0.541	0.294
O4	1.385	-0.632	-0.215
H5	-2.539	-0.408	-0.320
H6	-1.666	-0.538	1.221
H7	-1.124	-1.476	-0.187
H8	-0.545	0.668	-1.387
H9	-1.063	1.598	0.023
H10	0.705	0.500	1.397
H11	1.346	1.437	0.017
H12	2.259	-0.713	0.175

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5226	2.5394	2.9497	1.0982	1.1001	1.0972	2.1633	2.1655	2.7717	3.4851	3.8065
C2	1.5226		1.5151	2.3830	2.1742	2.1749	2.1707	1.1006	1.1009	2.1568	2.1555	3.2232
C3	2.5394	1.5151		1.4217	3.4904	2.8155	2.8042	2.1339	2.1283	1.1055	1.1040	1.9552
O4	2.9497	2.3830	1.4217		3.9321	3.3742	2.6483	2.6058	3.3207	2.0840	2.0828	0.9604
H5	1.0982	2.1742	3.4904	3.9321		1.7755	1.7777	2.5041	2.5134	3.7813	4.3136	4.8332
H6	1.1001	2.1749	2.8155	3.3742	1.7755		1.7762	3.0841	2.5218	2.5949	3.7973	4.0662
H7	1.0972	2.1707	2.8042	2.6483	1.7777	1.7762		2.5249	3.0819	3.1243	3.8251	3.4874
H8	2.1633	1.1006	2.1339	2.6058	2.5041	3.0841	2.5249		1.7666	3.0566	2.4777	3.4946
H9	2.1655	1.1009	2.1283	3.3207	2.5134	2.5218	3.0819	1.7666		2.4947	2.4144	4.0503
H10	2.7717	2.1568	1.1055	2.0840	3.7813	2.5949	3.1243	3.0566	2.4947		1.7863	2.3190
H11	3.4851	2.1555	1.1040	2.0828	4.3136	3.7973	3.8251	2.4777	2.4144	1.7863		2.3418
H12	3.8065	3.2232	1.9552	0.9604	4.8332	4.0662	3.4874	3.4946	4.0503	2.3190	2.3418

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	113.431	C1	C2	H8	110.070
C1	C2	H9	110.227	C2	C1	H5	111.077
C2	C1	H6	111.015	C2	C1	H7	110.858
C2	C3	O4	108.426	C2	C3	H10	109.788
C2	C3	H11	109.774	C3	C2	H8	108.291
C3	C2	H9	107.840	C3	O4	H12	108.784
O4	C3	H10	110.476	O4	C3	H11	110.478
H5	C1	H6	107.739	H5	C1	H7	108.140
H6	C1	H7	107.874	H8	C2	H9	106.732
H10	C3	H11	107.895

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.440
2	C	0.400
3	C	0.886
4	O	-0.503
5	H	-0.145
6	H	-0.141
7	H	-0.098
8	H	-0.233
9	H	-0.194
10	H	-0.268
11	H	-0.239
12	H	0.094

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

	x	y	z	Total
	0.626	0.946	0.939	1.472
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.233	-0.159	1.968
y	-0.159	-27.490	-0.555
z	1.968	-0.555	-27.087

Traceless
	x	y	z
x	4.055	-0.159	1.968
y	-0.159	-2.329	-0.555
z	1.968	-0.555	-1.726

Polar
3z²-r²	-3.451
x²-y²	4.256
xy	-0.159
xz	1.968
yz	-0.555

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

	x	y	z
x	7.368	0.091	0.078
y	0.091	6.670	-0.009
z	0.078	-0.009	6.268

<r²> (average value of r²) Å²

<r²>	95.458
(<r²>)^1/2	9.770

	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: PBE1PBE/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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