CCCBDB calculation results Page

using model chemistry: B3LYPultrafine/6-311G*

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/6-311G*

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYPultrafine/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYPultrafine/6-311G*

	hartrees
Energy at 0K	-194.397088
Energy at 298.15K
HF Energy	-194.397088
Nuclear repulsion energy	132.492427

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/6-311G*

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	3795	3668	9.33	118.98	0.32	0.49
2	A	3116	3011	33.01	41.88	0.73	0.84
3	A	3086	2982	65.35	64.05	0.56	0.71
4	A	3058	2954	30.05	92.53	0.71	0.83
5	A	3029	2927	12.21	214.38	0.02	0.04
6	A	3027	2925	74.39	35.20	0.57	0.73
7	A	2991	2890	61.61	100.23	0.75	0.86
8	A	2964	2864	74.46	112.58	0.13	0.23
9	A	1538	1487	2.51	5.40	0.69	0.82
10	A	1529	1477	8.42	6.88	0.75	0.86
11	A	1514	1463	8.98	16.03	0.75	0.86
12	A	1492	1442	3.33	13.40	0.74	0.85
13	A	1468	1418	2.97	2.40	0.23	0.38
14	A	1423	1375	4.93	1.46	0.71	0.83
15	A	1392	1345	0.89	1.34	0.72	0.84
16	A	1340	1295	24.09	12.54	0.74	0.85
17	A	1280	1237	0.39	7.82	0.75	0.86
18	A	1260	1218	45.76	4.36	0.56	0.72
19	A	1167	1127	6.11	0.82	0.26	0.41
20	A	1121	1083	4.75	3.79	0.64	0.78
21	A	1069	1033	49.74	2.59	0.67	0.81
22	A	989	956	46.52	4.31	0.75	0.86
23	A	933	902	2.78	0.50	0.74	0.85
24	A	866	837	2.23	9.24	0.17	0.29
25	A	779	752	0.90	0.59	0.59	0.75
26	A	480	464	9.43	0.26	0.42	0.59
27	A	332	321	15.41	0.53	0.53	0.69
28	A	272	263	122.48	4.11	0.73	0.85
29	A	226	218	2.32	0.06	0.53	0.69
30	A	149	144	6.93	0.16	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 23842.3 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 23038.8 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 B3LYPultrafine/6-311G*

A	B	C
0.47924	0.17038	0.14385

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

Geometric Data calculated at B3LYPultrafine/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.543	-0.515	0.128
C2	-0.633	0.642	-0.288
C3	0.770	0.546	0.292
O4	1.382	-0.637	-0.218
H5	-2.530	-0.429	-0.334
H6	-1.686	-0.536	1.214
H7	-1.110	-1.471	-0.169
H8	-0.548	0.678	-1.379
H9	-1.068	1.599	0.024
H10	0.719	0.515	1.392
H11	1.352	1.436	0.010
H12	2.249	-0.736	0.189

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5297	2.5495	2.9478	1.0934	1.0952	1.0911	2.1643	2.1692	2.7877	3.4921	3.7986
C2	1.5297		1.5209	2.3878	2.1792	2.1802	2.1702	1.0956	1.0964	2.1593	2.1575	3.2296
C3	2.5495	1.5209		1.4264	3.4972	2.8378	2.7958	2.1328	2.1353	1.1011	1.0999	1.9596
O4	2.9478	2.3878	1.4264		3.9193	3.3876	2.6287	2.6082	3.3261	2.0881	2.0855	0.9627
H5	1.0934	2.1792	3.4972	3.9193		1.7659	1.7690	2.4990	2.5255	3.7976	4.3196	4.8172
H6	1.0952	2.1802	2.8378	3.3876	1.7659		1.7662	3.0812	2.5215	2.6308	3.8165	4.0715
H7	1.0911	2.1702	2.7958	2.6287	1.7690	1.7662		2.5295	3.0769	3.1190	3.8135	3.4575
H8	2.1643	1.0956	2.1328	2.6082	2.4990	3.0812	2.5295		1.7576	3.0513	2.4725	3.5043
H9	2.1692	1.0964	2.1353	3.3261	2.5255	2.5215	3.0769	1.7576		2.4975	2.4250	4.0596
H10	2.7877	2.1593	1.1011	2.0881	3.7976	2.6308	3.1190	3.0513	2.4975		1.7767	2.3137
H11	3.4921	2.1575	1.0999	2.0855	4.3196	3.8165	3.8135	2.4725	2.4250	1.7767		2.3562
H12	3.7986	3.2296	1.9596	0.9627	4.8172	4.0715	3.4575	3.5043	4.0596	2.3137	2.3562

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	113.385	C1	C2	H8	109.954
C1	C2	H9	110.289	C2	C1	H5	111.263
C2	C1	H6	111.239	C2	C1	H7	110.682
C2	C3	O4	108.184	C2	C3	H10	109.846
C2	C3	H11	109.781	C3	C2	H8	108.103
C3	C2	H9	108.249	C3	O4	H12	108.658
O4	C3	H10	110.751	O4	C3	H11	110.625
H5	C1	H6	107.581	H5	C1	H7	108.153
H6	C1	H7	107.772	H8	C2	H9	106.607
H10	C3	H11	107.653

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.613
2	C	-0.413
3	C	-0.170
4	O	-0.570
5	H	0.204
6	H	0.194
7	H	0.225
8	H	0.208
9	H	0.194
10	H	0.174
11	H	0.184
12	H	0.383

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

	x	y	z	Total
	0.862	0.922	1.056	1.646
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.880	-0.310	2.092
y	-0.310	-27.462	-0.615
z	2.092	-0.615	-27.112

Traceless
	x	y	z
x	4.407	-0.310	2.092
y	-0.310	-2.466	-0.615
z	2.092	-0.615	-1.941

Polar
3z²-r²	-3.882
x²-y²	4.583
xy	-0.310
xz	2.092
yz	-0.615

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

	x	y	z
x	6.412	0.042	0.152
y	0.042	5.703	0.003
z	0.152	0.003	5.398

<r²> (average value of r²) Å²

<r²>	95.564
(<r²>)^1/2	9.776

	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/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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