CCCBDB calculation results Page

using model chemistry: BLYP/aug-cc-pVDZ

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/aug-cc-pVDZ

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

Geometric Data calculated at BLYP/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-233.580276
Energy at 298.15K	-233.591207
Nuclear repulsion energy	196.894978

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3651	3644	6.76
2	A	3041	3036	40.54
3	A	3040	3035	54.02
4	A	3033	3027	5.55
5	A	3033	3027	7.38
6	A	3015	3009	65.75
7	A	3006	3001	1.46
8	A	2968	2962	10.25
9	A	2952	2946	35.14
10	A	2946	2940	20.68
11	A	1456	1454	7.59
12	A	1447	1444	4.22
13	A	1438	1435	3.21
14	A	1426	1424	0.10
15	A	1422	1419	0.02
16	A	1413	1410	0.05
17	A	1372	1370	2.65
18	A	1346	1344	21.08
19	A	1340	1338	12.31
20	A	1312	1310	31.89
21	A	1209	1206	19.57
22	A	1165	1163	34.69
23	A	1120	1118	44.25
24	A	1006	1004	1.17
25	A	991	990	8.41
26	A	927	925	0.00
27	A	890	888	1.82
28	A	874	873	0.08
29	A	859	857	45.66
30	A	718	717	4.21
31	A	452	451	6.36
32	A	450	449	7.66
33	A	410	409	0.51
34	A	333	333	1.23
35	A	333	332	7.12
36	A	283	283	76.39
37	A	255	255	0.09
38	A	238	237	10.48
39	A	176	176	3.76

Unscaled Zero Point Vibrational Energy (zpe) 28673.7 cm^-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 28619.2 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/aug-cc-pVDZ

A	B	C
0.15323	0.15218	0.14676

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

Geometric Data calculated at BLYP/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.005	-0.000	0.005
H2	1.761	1.292	-0.192
H3	0.205	2.177	-0.109
H4	0.681	1.323	-1.614
C5	0.701	1.275	-0.509
H6	-2.000	0.893	0.038
H7	-1.998	-0.897	0.036
H8	-1.621	-0.000	-1.472
C9	-1.499	-0.001	-0.373
H10	0.210	-2.177	-0.108
H11	1.764	-1.288	-0.193
H12	0.682	-1.322	-1.615
C13	0.703	-1.274	-0.510
H14	0.927	0.000	1.771
O15	-0.002	-0.000	1.473

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1977	2.1906	2.2008	1.5461	2.1852	2.1853	2.1887	1.5404	2.1905	2.1977	2.2008	1.5460	1.9976	1.4680
H2	2.1977		1.7922	1.7867	1.1071	3.7892	4.3562	3.8404	3.5119	3.8010	2.5802	3.1662	2.7939	2.4936	2.7477
H3	2.1906	1.7922		1.7951	1.1042	2.5562	3.7852	3.1520	2.7785	4.3544	3.8009	3.8395	3.5102	2.9659	2.6995
H4	2.2008	1.7867	1.7951		1.1063	3.1780	3.8508	2.6590	2.8361	3.8393	3.1640	2.6454	2.8225	3.6432	3.4276
C5	1.5461	1.1071	1.1042	1.1063		2.7820	3.5073	2.8188	2.5469	3.5102	2.7933	2.8232	2.5496	2.6227	2.4598
H6	2.1852	3.7892	2.5562	3.1780	2.7820		1.7899	1.7943	1.1043	3.7852	4.3561	3.8506	3.5073	3.5169	2.6169
H7	2.1853	4.3562	3.7852	3.8508	3.5073	1.7899		1.7943	1.1043	2.5562	3.7892	3.1758	2.7813	3.5175	2.6178
H8	2.1887	3.8404	3.1520	2.6590	2.8188	1.7943	1.7943		1.1050	3.1543	3.8407	2.6591	2.8196	4.1244	3.3603
C9	1.5404	3.5119	2.7785	2.8361	2.5469	1.1043	1.1043	1.1050		2.7792	3.5120	2.8354	2.5469	3.2381	2.3768
H10	2.1905	3.8010	4.3544	3.8393	3.5102	3.7852	2.5562	3.1543	2.7792		1.7922	1.7950	1.1042	2.9644	2.6987
H11	2.1977	2.5802	3.8009	3.1640	2.7933	4.3561	3.7892	3.8407	3.5120	1.7922		1.7867	1.1071	2.4941	2.7485
H12	2.2008	3.1662	3.8395	2.6454	2.8232	3.8506	3.1758	2.6591	2.8354	1.7950	1.7867		1.1063	3.6434	3.4276
C13	1.5460	2.7939	3.5102	2.8225	2.5496	3.5073	2.7813	2.8196	2.5469	1.1042	1.1071	1.1063		2.6224	2.4598
H14	1.9976	2.4936	2.9659	3.6432	2.6227	3.5169	3.5175	4.1244	3.2381	2.9644	2.4941	3.6434	2.6224		0.9759
O15	1.4680	2.7477	2.6995	3.4276	2.4598	2.6169	2.6178	3.3603	2.3768	2.6987	2.7485	3.4276	2.4598	0.9759

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	110.769	C1	C5	H3	110.377
C1	C5	H4	111.061	C1	C9	H6	110.348
C1	C9	H7	110.353	C1	C9	H8	110.577
C1	C13	H10	110.375	C1	C13	H11	110.772
C1	C13	H12	111.062	C1	O15	H14	107.944
H2	C5	H3	108.284	H2	C5	H4	107.655
H3	C5	H4	108.593	C5	C1	C9	111.216
C5	C1	C13	111.088	C5	C1	O15	109.363
H6	C9	H7	108.272	H6	C9	H8	108.613
H7	C9	H8	108.614	C9	C1	C13	111.218
C9	C1	O15	104.357	H10	C13	H11	108.285
H10	C13	H12	108.592	H11	C13	H12	107.655
C13	C1	O15	109.364

Electronic energy levels

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

Number	Element	Mulliken
1	C	-1.592
2	H	-0.363
3	H	-0.289
4	H	-0.249
5	C	1.591
6	H	-0.308
7	H	-0.308
8	H	-0.217
9	C	1.340
10	H	-0.289
11	H	-0.363
12	H	-0.250
13	C	1.591
14	H	0.028
15	O	-0.325

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

	x	y	z	Total
	1.119	0.001	-1.143	1.600
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.880	0.001	2.713
y	0.001	-34.672	0.002
z	2.713	0.002	-35.777

Traceless
	x	y	z
x	2.345	0.001	2.713
y	0.001	-0.343	0.002
z	2.713	0.002	-2.002

Polar
3z²-r²	-4.003
x²-y²	1.792
xy	0.001
xz	2.713
yz	0.002

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

	x	y	z
x	9.395	-0.001	0.073
y	-0.001	9.351	-0.000
z	0.073	-0.000	8.942

<r²> (average value of r²) Å²

<r²>	128.946
(<r²>)^1/2	11.355

	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: BLYP/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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