CCCBDB calculation results Page

using model chemistry: B3LYP/LANL2DZ

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 B3LYP/LANL2DZ

Rotational Constants (cm^-1) from geometry optimized at B3LYP/LANL2DZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/LANL2DZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-233.646715
Energy at 298.15K	-233.657695
Nuclear repulsion energy	196.956034

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 B3LYP/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3666	3524	3.95
2	A	3153	3031	51.07
3	A	3150	3028	79.06
4	A	3141	3019	4.59
5	A	3139	3018	9.84
6	A	3121	3000	80.00
7	A	3112	2992	2.66
8	A	3053	2934	13.49
9	A	3035	2918	38.32
10	A	3030	2912	21.06
11	A	1535	1475	20.14
12	A	1522	1463	9.97
13	A	1517	1458	5.47
14	A	1508	1450	0.91
15	A	1504	1446	0.48
16	A	1494	1436	0.23
17	A	1449	1393	6.70
18	A	1426	1371	33.91
19	A	1423	1368	27.92
20	A	1368	1315	28.60
21	A	1283	1234	40.69
22	A	1245	1197	48.89
23	A	1151	1106	73.39
24	A	1054	1013	1.34
25	A	1038	998	17.48
26	A	975	937	0.01
27	A	941	904	1.94
28	A	926	890	0.51
29	A	895	860	33.45
30	A	737	708	6.13
31	A	452	434	7.62
32	A	450	433	11.42
33	A	413	397	0.86
34	A	336	323	38.74
35	A	332	319	2.00
36	A	305	293	115.88
37	A	250	240	0.11
38	A	234	225	6.67
39	A	164	158	1.73

Unscaled Zero Point Vibrational Energy (zpe) 29762.2 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 28607.5 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 B3LYP/LANL2DZ

A	B	C
0.15294	0.15188	0.14706

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.005	-0.000	-0.005
H2	1.759	1.289	-0.185
H3	0.214	2.166	-0.099
H4	0.690	1.334	-1.601
C5	0.707	1.275	-0.505
H6	-1.989	0.883	0.023
H7	-1.986	-0.891	0.017
H8	-1.612	0.002	-1.481
C9	-1.492	-0.001	-0.391
H10	0.221	-2.165	-0.095
H11	1.763	-1.283	-0.190
H12	0.688	-1.335	-1.601
C13	0.710	-1.273	-0.505
H14	0.899	0.001	1.820
O15	-0.021	-0.000	1.478

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1927	2.1790	2.1929	1.5436	2.1718	2.1719	2.1820	1.5360	2.1789	2.1927	2.1930	1.5436	2.0371	1.4829
H2	2.1927		1.7792	1.7748	1.0997	3.7759	4.3381	3.8344	3.5041	3.7825	2.5724	3.1686	2.7877	2.5342	2.7561
H3	2.1790	1.7792		1.7813	1.0962	2.5516	3.7674	3.1504	2.7733	4.3312	3.7823	3.8389	3.4986	2.9738	2.6896
H4	2.1929	1.7748	1.7813		1.0978	3.1646	3.8374	2.6620	2.8297	3.8382	3.1612	2.6693	2.8286	3.6777	3.4296
C5	1.5436	1.0997	1.0962	1.0978		2.7750	3.4949	2.8200	2.5452	3.4985	2.7855	2.8311	2.5485	2.6583	2.4670
H6	2.1718	3.7759	2.5516	3.1646	2.7750		1.7739	1.7838	1.0959	3.7673	4.3380	3.8370	3.4947	3.5145	2.6021
H7	2.1719	4.3381	3.7674	3.8374	3.4949	1.7739		1.7838	1.0959	2.5512	3.7755	3.1566	2.7723	3.5171	2.6054
H8	2.1820	3.8344	3.1504	2.6620	2.8200	1.7838	1.7838		1.0971	3.1587	3.8355	2.6628	2.8231	4.1482	3.3598
C9	1.5360	3.5041	2.7733	2.8297	2.5452	1.0959	1.0959	1.0971		2.7756	3.5043	2.8273	2.5452	3.2569	2.3783
H10	2.1789	3.7825	4.3312	3.8382	3.4985	3.7673	2.5512	3.1587	2.7756		1.7792	1.7813	1.0962	2.9700	2.6872
H11	2.1927	2.5724	3.7823	3.1612	2.7855	4.3380	3.7755	3.8355	3.5043	1.7792		1.7748	1.0998	2.5368	2.7586
H12	2.1930	3.1686	3.8389	2.6693	2.8311	3.8370	3.1566	2.6628	2.8273	1.7813	1.7748		1.0977	3.6787	3.4295
C13	1.5436	2.7877	3.4986	2.8286	2.5485	3.4947	2.7723	2.8231	2.5452	1.0962	1.0998	1.0977		2.6582	2.4670
H14	2.0371	2.5342	2.9738	3.6777	2.6583	3.5145	3.5171	4.1482	3.2569	2.9700	2.5368	3.6787	2.6582		0.9817
O15	1.4829	2.7561	2.6896	3.4296	2.4670	2.6021	2.6054	3.3598	2.3783	2.6872	2.7586	3.4295	2.4670	0.9817

picture of Ethanol, 1,1-dimethyl- state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H2	110.983	C1	C5	H3	110.111
C1	C5	H4	111.123	C1	C9	H6	110.083
C1	C9	H7	110.095	C1	C9	H8	110.822
C1	C13	H10	110.106	C1	C13	H11	110.987
C1	C13	H12	111.126	C1	O15	H14	109.820
H2	C5	H3	108.228	H2	C5	H4	107.733
H3	C5	H4	108.564	C5	C1	C9	111.475
C5	C1	C13	111.281	C5	C1	O15	109.185
H6	C9	H7	108.057	H6	C9	H8	108.860
H7	C9	H8	108.862	C9	C1	C13	111.478
C9	C1	O15	103.944	H10	C13	H11	108.227
H10	C13	H12	108.560	H11	C13	H12	107.735
C13	C1	O15	109.186

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	0.334
2	H	0.186
3	H	0.220
4	H	0.193
5	C	-0.660
6	H	0.215
7	H	0.214
8	H	0.178
9	C	-0.645
10	H	0.220
11	H	0.186
12	H	0.193
13	C	-0.661
14	H	0.328
15	O	-0.502

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

	x	y	z	Total
	1.512	0.001	-1.323	2.009
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.330	0.001	3.386
y	0.001	-32.992	0.003
z	3.386	0.003	-34.330

Traceless
	x	y	z
x	2.331	0.001	3.386
y	0.001	-0.162	0.003
z	3.386	0.003	-2.170

Polar
3z²-r²	-4.339
x²-y²	1.662
xy	0.001
xz	3.386
yz	0.003

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

	x	y	z
x	7.070	-0.001	0.188
y	-0.001	6.667	0.001
z	0.188	0.001	6.834

<r²> (average value of r²) Å²

<r²>	127.950
(<r²>)^1/2	11.311

	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 C4H10O (Ethanol, 1,1-dimethyl-)

using model chemistry: B3LYP/LANL2DZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₄H₁₀O (Ethanol, 1,1-dimethyl-)