CCCBDB calculation results Page

using model chemistry: PBE1PBE/aug-cc-pVTZ

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-pVTZ

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

Geometric Data calculated at PBE1PBE/aug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/aug-cc-pVTZ

	hartrees
Energy at 0K	-194.198416
Energy at 298.15K
HF Energy	-194.198416
Nuclear repulsion energy	133.050382

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-pVTZ

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	3890	3741	36.88	107.16	0.22	0.36
2	A	3134	3013	21.02	35.36	0.75	0.86
3	A	3113	2993	40.61	56.16	0.54	0.70
4	A	3081	2963	17.65	84.22	0.68	0.81
5	A	3047	2929	49.93	134.21	0.05	0.10
6	A	3044	2927	22.95	183.26	0.01	0.03
7	A	3020	2904	32.13	91.82	0.74	0.85
8	A	2986	2872	60.81	136.99	0.08	0.14
9	A	1512	1454	3.43	3.52	0.68	0.81
10	A	1500	1443	8.57	1.96	0.75	0.85
11	A	1487	1429	7.81	6.22	0.75	0.85
12	A	1468	1412	3.21	6.72	0.75	0.85
13	A	1447	1391	4.14	0.60	0.22	0.37
14	A	1405	1351	4.37	0.26	0.69	0.82
15	A	1374	1321	0.64	0.77	0.70	0.82
16	A	1323	1272	19.20	4.59	0.73	0.84
17	A	1271	1222	0.90	2.88	0.72	0.83
18	A	1244	1196	34.94	1.79	0.22	0.36
19	A	1161	1116	5.84	1.39	0.15	0.26
20	A	1133	1089	24.78	3.82	0.48	0.65
21	A	1080	1039	33.61	2.40	0.68	0.81
22	A	996	957	46.42	2.75	0.73	0.84
23	A	923	888	1.83	0.23	0.53	0.70
24	A	879	845	1.77	10.71	0.09	0.16
25	A	770	740	0.68	0.24	0.40	0.57
26	A	475	457	7.91	0.23	0.47	0.64
27	A	324	311	6.35	0.36	0.31	0.48
28	A	245	235	102.30	1.59	0.73	0.84
29	A	220	212	1.89	0.07	0.36	0.53
30	A	141	136	8.59	0.14	0.73	0.84

Unscaled Zero Point Vibrational Energy (zpe) 23845.0 cm^-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 22927.0 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-pVTZ

A	B	C
0.48741	0.17088	0.14490

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

Geometric Data calculated at PBE1PBE/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.539	-0.511	0.127
C2	-0.632	0.634	-0.289
C3	0.761	0.538	0.293
O4	1.386	-0.628	-0.216
H5	-2.530	-0.412	-0.318
H6	-1.663	-0.539	1.213
H7	-1.122	-1.469	-0.186
H8	-0.547	0.670	-1.380
H9	-1.062	1.591	0.023
H10	0.700	0.494	1.390
H11	1.337	1.432	0.025
H12	2.255	-0.712	0.179

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5195	2.5327	2.9470	1.0915	1.0934	1.0904	2.1560	2.1579	2.7602	3.4727	3.7989
C2	1.5195		1.5121	2.3810	2.1678	2.1671	2.1628	1.0942	1.0944	2.1477	2.1476	3.2189
C3	2.5327	1.5121		1.4177	3.4791	2.8066	2.7934	2.1270	2.1220	1.0991	1.0976	1.9512
O4	2.9470	2.3810	1.4177		3.9236	3.3681	2.6458	2.6024	3.3124	2.0757	2.0747	0.9579
H5	1.0915	2.1678	3.4791	3.9236		1.7645	1.7663	2.4960	2.5062	3.7648	4.2983	4.8200
H6	1.0934	2.1671	2.8066	3.3681	1.7645		1.7645	3.0704	2.5122	2.5849	3.7812	4.0551
H7	1.0904	2.1628	2.7934	2.6458	1.7663	1.7645		2.5165	3.0679	3.1079	3.8097	3.4799
H8	2.1560	1.0942	2.1270	2.6024	2.4960	3.0704	2.5165		1.7557	3.0422	2.4706	3.4906
H9	2.1579	1.0944	2.1220	3.3124	2.5062	2.5122	3.0679	1.7557		2.4849	2.4047	4.0405
H10	2.7602	2.1477	1.0991	2.0757	3.7648	2.5849	3.1079	3.0422	2.4849		1.7745	2.3101
H11	3.4727	2.1476	1.0976	2.0747	4.2983	3.7812	3.8097	2.4706	2.4047	1.7745		2.3370
H12	3.7989	3.2189	1.9512	0.9579	4.8200	4.0551	3.4799	3.4906	4.0405	2.3101	2.3370

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	113.327	C1	C2	H8	110.096
C1	C2	H9	110.235	C2	C1	H5	111.196
C2	C1	H6	111.024	C2	C1	H7	110.857
C2	C3	O4	108.678	C2	C3	H10	109.657
C2	C3	H11	109.742	C3	C2	H8	108.328
C3	C2	H9	107.924	C3	O4	H12	108.901
O4	C3	H10	110.486	O4	C3	H11	110.504
H5	C1	H6	107.719	H5	C1	H7	108.093
H6	C1	H7	107.807	H8	C2	H9	106.684
H10	C3	H11	107.764

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.776
2	C	-0.238
3	C	-0.132
4	O	-0.436
5	H	0.214
6	H	0.218
7	H	0.267
8	H	0.197
9	H	0.177
10	H	0.214
11	H	0.203
12	H	0.091

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

	x	y	z	Total
	0.621	0.934	0.949	1.469
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.145	-0.169	1.991
y	-0.169	-27.377	-0.570
z	1.991	-0.570	-26.980

Traceless
	x	y	z
x	4.033	-0.169	1.991
y	-0.169	-2.315	-0.570
z	1.991	-0.570	-1.719

Polar
3z²-r²	-3.437
x²-y²	4.232
xy	-0.169
xz	1.991
yz	-0.570

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

	x	y	z
x	7.329	0.097	0.075
y	0.097	6.637	-0.011
z	0.075	-0.011	6.234

<r²> (average value of r²) Å²

<r²>	95.023
(<r²>)^1/2	9.748

	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-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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