CCCBDB calculation results Page

using model chemistry: BLYP/6-311+G(3df,2p)

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 BLYP/6-311+G(3df,2p)

Rotational Constants (cm^-1) from geometry optimized at BLYP/6-311+G(3df,2p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/6-311+G(3df,2p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/6-311+G(3df,2p)

	hartrees
Energy at 0K	-194.334761
Energy at 298.15K
HF Energy	-194.334761
Nuclear repulsion energy	131.255152

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 BLYP/6-311+G(3df,2p)

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	3704	3684	20.42	120.86	0.25	0.40
2	A	3026	3009	26.22	36.91	0.73	0.85
3	A	3002	2986	48.27	66.28	0.52	0.68
4	A	2969	2952	27.47	77.70	0.65	0.79
5	A	2949	2933	23.75	168.20	0.04	0.07
6	A	2942	2926	50.90	141.76	0.07	0.13
7	A	2914	2898	36.60	100.77	0.75	0.86
8	A	2888	2872	61.84	127.46	0.09	0.16
9	A	1479	1471	2.80	3.11	0.74	0.85
10	A	1475	1467	5.91	2.80	0.73	0.85
11	A	1463	1455	7.15	7.23	0.75	0.86
12	A	1444	1436	2.56	7.05	0.74	0.85
13	A	1398	1390	5.64	0.78	0.32	0.48
14	A	1371	1364	1.38	0.18	0.47	0.64
15	A	1340	1333	2.41	0.71	0.75	0.86
16	A	1285	1278	13.15	4.93	0.74	0.85
17	A	1230	1223	0.27	3.37	0.74	0.85
18	A	1208	1201	32.19	3.09	0.29	0.45
19	A	1123	1116	3.23	1.13	0.12	0.21
20	A	1071	1065	1.55	2.96	0.53	0.69
21	A	1014	1009	35.46	3.09	0.61	0.76
22	A	933	928	63.38	3.03	0.67	0.80
23	A	899	894	6.13	1.00	0.75	0.86
24	A	827	822	1.37	11.17	0.10	0.18
25	A	750	746	1.40	0.59	0.23	0.37
26	A	461	458	8.21	0.29	0.43	0.60
27	A	316	314	4.67	0.39	0.31	0.48
28	A	229	228	99.69	1.89	0.74	0.85
29	A	211	210	1.55	0.07	0.46	0.63
30	A	134	134	9.46	0.17	0.73	0.85

Unscaled Zero Point Vibrational Energy (zpe) 23026.1 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 22899.5 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 BLYP/6-311+G(3df,2p)

A	B	C
0.47820	0.16466	0.14017

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

Geometric Data calculated at BLYP/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.570	-0.515	0.130
C2	-0.638	0.634	-0.298
C3	0.767	0.549	0.300
O4	1.418	-0.636	-0.218
H5	-2.565	-0.401	-0.318
H6	-1.696	-0.535	1.222
H7	-1.168	-1.485	-0.180
H8	-0.548	0.657	-1.394
H9	-1.071	1.601	0.002
H10	0.708	0.499	1.401
H11	1.345	1.448	0.030
H12	2.297	-0.709	0.188

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5398	2.5735	3.0112	1.0971	1.0987	1.0954	2.1771	2.1772	2.7986	3.5161	3.8722
C2	1.5398		1.5301	2.4187	2.1872	2.1901	2.1874	1.0995	1.1003	2.1724	2.1694	3.2644
C3	2.5735	1.5301		1.4480	3.5197	2.8447	2.8480	2.1471	2.1383	1.1039	1.1026	1.9839
O4	3.0112	2.4187	1.4480		3.9917	3.4327	2.7222	2.6302	3.3533	2.1015	2.0999	0.9703
H5	1.0971	2.1872	3.5197	3.9917		1.7726	1.7740	2.5193	2.5183	3.8048	4.3396	4.8978
H6	1.0987	2.1901	2.8447	3.4327	1.7726		1.7734	3.0951	2.5383	2.6232	3.8217	4.1283
H7	1.0954	2.1874	2.8480	2.7222	1.7740	1.7734		2.5385	3.0925	3.1551	3.8682	3.5692
H8	2.1771	1.0995	2.1471	2.6302	2.5193	3.0951	2.5385		1.7639	3.0682	2.4976	3.5295
H9	2.1772	1.1003	2.1383	3.3533	2.5183	2.5383	3.0925	1.7639		2.5170	2.4210	4.0877
H10	2.7986	2.1724	1.1039	2.1015	3.8048	2.6232	3.1551	3.0682	2.5170		1.7854	2.3365
H11	3.5161	2.1694	1.1026	2.0999	4.3396	3.8217	3.8682	2.4976	2.4210	1.7854		2.3631
H12	3.8722	3.2644	1.9839	0.9703	4.8978	4.1283	3.5692	3.5295	4.0877	2.3365	2.3631

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	113.919	C1	C2	H8	110.031
C1	C2	H9	109.991	C2	C1	H5	110.966
C2	C1	H6	111.100	C2	C1	H7	111.084
C2	C3	O4	108.579	C2	C3	H10	110.077
C2	C3	H11	109.915	C3	C2	H8	108.364
C3	C2	H9	107.639	C3	O4	H12	108.630
O4	C3	H10	110.148	O4	C3	H11	110.096
H5	C1	H6	107.663	H5	C1	H7	108.023
H6	C1	H7	107.855	H8	C2	H9	106.610
H10	C3	H11	108.024

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.474
2	C	-0.202
3	C	0.009
4	O	-0.579
5	H	0.140
6	H	0.146
7	H	0.159
8	H	0.152
9	H	0.141
10	H	0.140
11	H	0.133
12	H	0.234

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

	x	y	z	Total
	0.539	1.006	0.972	1.499
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.840	-0.014	2.105
y	-0.014	-28.011	-0.573
z	2.105	-0.573	-27.594

Traceless
	x	y	z
x	3.963	-0.014	2.105
y	-0.014	-2.294	-0.573
z	2.105	-0.573	-1.668

Polar
3z²-r²	-3.336
x²-y²	4.171
xy	-0.014
xz	2.105
yz	-0.573

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

	x	y	z
x	7.671	0.075	0.076
y	0.075	6.856	-0.022
z	0.076	-0.022	6.413

<r²> (average value of r²) Å²

<r²>	97.921
(<r²>)^1/2	9.896

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

using model chemistry: BLYP/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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