CCCBDB calculation results Page

using model chemistry: B3LYPultrafine/6-31G(2df,p)

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 B3LYPultrafine/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYPultrafine/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYPultrafine/6-31G(2df,p)

	hartrees
Energy at 0K	-194.369680
Energy at 298.15K
HF Energy	-194.369680
Nuclear repulsion energy	132.521752

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 B3LYPultrafine/6-31G(2df,p)

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	3835	3700	19.54	108.53	0.30	0.46
2	A	3125	3016	24.50	36.14	0.75	0.85
3	A	3099	2990	45.47	54.91	0.59	0.74
4	A	3066	2959	22.67	82.38	0.70	0.82
5	A	3034	2928	26.16	99.25	0.04	0.08
6	A	3032	2925	39.32	105.43	0.08	0.14
7	A	2986	2881	57.59	80.94	0.74	0.85
8	A	2958	2854	63.09	95.65	0.12	0.21
9	A	1522	1469	3.02	5.75	0.66	0.79
10	A	1510	1457	5.16	7.40	0.75	0.86
11	A	1495	1443	5.28	18.50	0.75	0.86
12	A	1477	1425	1.57	15.50	0.75	0.86
13	A	1458	1407	6.97	1.60	0.60	0.75
14	A	1407	1357	2.29	2.83	0.73	0.84
15	A	1379	1330	2.85	1.29	0.75	0.86
16	A	1324	1278	21.05	13.22	0.74	0.85
17	A	1267	1223	0.61	8.15	0.74	0.85
18	A	1252	1208	36.58	5.36	0.66	0.80
19	A	1162	1121	5.49	1.48	0.30	0.46
20	A	1125	1085	11.07	2.95	0.54	0.70
21	A	1064	1027	41.07	2.74	0.69	0.82
22	A	987	953	41.42	4.12	0.74	0.85
23	A	925	892	2.19	0.50	0.73	0.84
24	A	865	835	1.57	10.12	0.16	0.27
25	A	773	746	0.68	0.53	0.46	0.63
26	A	475	459	6.91	0.24	0.47	0.64
27	A	324	313	7.10	0.30	0.47	0.64
28	A	252	243	97.19	3.69	0.74	0.85
29	A	222	214	1.93	0.08	0.71	0.83
30	A	145	140	7.14	0.10	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 23772.3 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 22940.3 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 B3LYPultrafine/6-31G(2df,p)

A	B	C
0.47873	0.17064	0.14407

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

Geometric Data calculated at B3LYPultrafine/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.541	-0.516	0.129
C2	-0.634	0.645	-0.288
C3	0.772	0.543	0.292
O4	1.380	-0.636	-0.220
H5	-2.530	-0.431	-0.331
H6	-1.679	-0.537	1.216
H7	-1.103	-1.471	-0.171
H8	-0.552	0.681	-1.381
H9	-1.067	1.601	0.029
H10	0.717	0.512	1.393
H11	1.354	1.437	0.017
H12	2.240	-0.737	0.196

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5309	2.5490	2.9440	1.0942	1.0962	1.0927	2.1660	2.1718	2.7844	3.4938	3.7885
C2	1.5309		1.5241	2.3873	2.1809	2.1799	2.1703	1.0967	1.0969	2.1605	2.1613	3.2255
C3	2.5490	1.5241		1.4217	3.4988	2.8334	2.7903	2.1377	2.1382	1.1029	1.1018	1.9501
O4	2.9440	2.3873	1.4217		3.9170	3.3808	2.6200	2.6101	3.3248	2.0881	2.0872	0.9612
H5	1.0942	2.1809	3.4988	3.9170		1.7690	1.7730	2.5010	2.5301	3.7955	4.3241	4.8094
H6	1.0962	2.1799	2.8334	3.3808	1.7690		1.7687	3.0823	2.5211	2.6216	3.8122	4.0551
H7	1.0927	2.1703	2.7903	2.6200	1.7730	1.7687		2.5298	3.0790	3.1131	3.8118	3.4428
H8	2.1660	1.0967	2.1377	2.6101	2.5010	3.0823	2.5298		1.7608	3.0550	2.4814	3.5060
H9	2.1718	1.0969	2.1382	3.3248	2.5301	2.5211	3.0790	1.7608		2.4959	2.4263	4.0539
H10	2.7844	2.1605	1.1029	2.0881	3.7955	2.6216	3.1131	3.0550	2.4959		1.7761	2.3053
H11	3.4938	2.1613	1.1018	2.0872	4.3241	3.8122	3.8118	2.4814	2.4263	1.7761		2.3548
H12	3.7885	3.2255	1.9501	0.9612	4.8094	4.0551	3.4428	3.5060	4.0539	2.3053	2.3548

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	113.096	C1	C2	H8	109.936
C1	C2	H9	110.380	C2	C1	H5	111.263
C2	C1	H6	111.065	C2	C1	H7	110.512
C2	C3	O4	108.219	C2	C3	H10	109.611
C2	C3	H11	109.740	C3	C2	H8	108.201
C3	C2	H9	108.222	C3	O4	H12	108.287
O4	C3	H10	110.969	O4	C3	H11	110.965
H5	C1	H6	107.727	H5	C1	H7	108.332
H6	C1	H7	107.810	H8	C2	H9	106.780
H10	C3	H11	107.330

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.364
2	C	-0.158
3	C	-0.056
4	O	-0.417
5	H	0.108
6	H	0.107
7	H	0.135
8	H	0.106
9	H	0.092
10	H	0.081
11	H	0.081
12	H	0.286

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

	x	y	z	Total
	0.703	0.756	0.907	1.374
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.749	-0.320	1.894
y	-0.320	-26.751	-0.558
z	1.894	-0.558	-26.426

Traceless
	x	y	z
x	3.840	-0.320	1.894
y	-0.320	-2.164	-0.558
z	1.894	-0.558	-1.676

Polar
3z²-r²	-3.352
x²-y²	4.002
xy	-0.320
xz	1.894
yz	-0.558

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

	x	y	z
x	6.329	0.013	0.120
y	0.013	5.561	-0.001
z	0.120	-0.001	5.247

<r²> (average value of r²) Å²

<r²>	95.153
(<r²>)^1/2	9.755

	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: B3LYPultrafine/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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