CCCBDB calculation results Page

using model chemistry: HF/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 HF/6-311G**

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

Geometric Data calculated at HF/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-232.222004
Energy at 298.15K	-232.233611
Nuclear repulsion energy	200.463515

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 HF/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4167	3786	33.69
2	A	3244	2947	62.53
3	A	3243	2946	92.56
4	A	3233	2937	5.38
5	A	3232	2936	3.30
6	A	3218	2923	84.55
7	A	3208	2915	5.40
8	A	3172	2881	6.85
9	A	3157	2868	50.80
10	A	3150	2862	20.44
11	A	1635	1485	6.51
12	A	1623	1475	4.21
13	A	1615	1467	2.18
14	A	1604	1457	0.01
15	A	1601	1455	0.01
16	A	1590	1444	0.02
17	A	1551	1409	4.34
18	A	1536	1396	30.67
19	A	1527	1387	16.08
20	A	1474	1339	42.65
21	A	1365	1241	24.38
22	A	1365	1240	68.80
23	A	1261	1146	57.56
24	A	1132	1028	2.52
25	A	1115	1013	15.50
26	A	1035	940	0.00
27	A	1033	938	39.16
28	A	996	905	0.06
29	A	983	893	0.12
30	A	796	723	2.35
31	A	502	456	14.34
32	A	496	451	10.35
33	A	445	405	0.42
34	A	366	333	19.01
35	A	364	330	1.41
36	A	336	305	104.54
37	A	293	266	0.04
38	A	285	258	3.07
39	A	219	199	1.68

Unscaled Zero Point Vibrational Energy (zpe) 31582.1 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 28692.3 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 HF/6-311G**

A	B	C
0.15884	0.15811	0.15088

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

Geometric Data calculated at HF/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	0.000	0.018
H2	1.729	1.276	-0.228
H3	0.205	2.145	-0.104
H4	0.630	1.309	-1.598
C5	0.679	1.259	-0.514
H6	-1.972	0.878	0.080
H7	-1.971	-0.879	0.080
H8	-1.632	-0.000	-1.411
C9	-1.488	-0.000	-0.335
H10	0.206	-2.145	-0.104
H11	1.730	-1.275	-0.228
H12	0.630	-1.309	-1.598
C13	0.680	-1.259	-0.514
H14	0.936	0.000	1.718
O15	0.040	0.000	1.432

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1679	2.1591	2.1748	1.5295	2.1535	2.1535	2.1650	1.5239	2.1591	2.1679	2.1748	1.5295	1.9429	1.4145
H2	2.1679		1.7589	1.7564	1.0881	3.7349	4.2930	3.7848	3.4631	3.7464	2.5505	3.1246	2.7582	2.4580	2.6906
H3	2.1591	1.7589		1.7634	1.0849	2.5258	3.7304	3.1123	2.7433	4.2903	3.7465	3.7871	3.4616	2.9076	2.6439
H4	2.1748	1.7564	1.7634		1.0861	3.1256	3.7904	2.6202	2.7923	3.7870	3.1242	2.6180	2.7879	3.5773	3.3529
C5	1.5295	1.0881	1.0849	1.0861		2.7434	3.4569	2.7811	2.5137	3.4615	2.7581	2.7881	2.5185	2.5750	2.4047
H6	2.1535	3.7349	2.5258	3.1256	2.7434		1.7566	1.7636	1.0848	3.7304	4.2930	3.7904	3.4569	3.4506	2.5774
H7	2.1535	4.2930	3.7304	3.7904	3.4569	1.7566		1.7636	1.0848	2.5257	3.7349	3.1252	2.7433	3.4507	2.5776
H8	2.1650	3.7848	3.1123	2.6202	2.7811	1.7636	1.7636		1.0859	3.1127	3.7849	2.6202	2.7812	4.0478	3.2983
C9	1.5239	3.4631	2.7433	2.7923	2.5137	1.0848	1.0848	1.0859		2.7434	3.4631	2.7922	2.5137	3.1766	2.3360
H10	2.1591	3.7464	4.2903	3.7870	3.4615	3.7304	2.5257	3.1127	2.7434		1.7589	1.7634	1.0849	2.9074	2.6437
H11	2.1679	2.5505	3.7465	3.1242	2.7581	4.2930	3.7349	3.7849	3.4631	1.7589		1.7564	1.0881	2.4582	2.6908
H12	2.1748	3.1246	3.7871	2.6180	2.7881	3.7904	3.1252	2.6202	2.7922	1.7634	1.7564		1.0861	3.5774	3.3530
C13	1.5295	2.7582	3.4616	2.7879	2.5185	3.4569	2.7433	2.7812	2.5137	1.0849	1.0881	1.0861		2.5750	2.4047
H14	1.9429	2.4580	2.9076	3.5773	2.5750	3.4506	3.4507	4.0478	3.1766	2.9074	2.4582	3.5774	2.5750		0.9410
O15	1.4145	2.6906	2.6439	3.3529	2.4047	2.5774	2.5776	3.2983	2.3360	2.6437	2.6908	3.3530	2.4047	0.9410

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	110.697	C1	C5	H3	110.187
C1	C5	H4	111.375	C1	C9	H6	110.146
C1	C9	H7	110.146	C1	C9	H8	110.996
C1	C13	H10	110.184	C1	C13	H11	110.697
C1	C13	H12	111.376	C1	O15	H14	109.500
H2	C5	H3	108.076	H2	C5	H4	107.767
H3	C5	H4	108.634	C5	C1	C9	110.825
C5	C1	C13	110.838	C5	C1	O15	109.472
H6	C9	H7	108.129	H6	C9	H8	108.677
H7	C9	H8	108.677	C9	C1	C13	110.825
C9	C1	O15	105.250	H10	C13	H11	108.077
H10	C13	H12	108.635	H11	C13	H12	107.767
C13	C1	O15	109.472

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.016
2	H	0.075
3	H	0.101
4	H	0.088
5	C	-0.198
6	H	0.099
7	H	0.099
8	H	0.082
9	C	-0.193
10	H	0.101
11	H	0.075
12	H	0.088
13	C	-0.198
14	H	0.240
15	O	-0.476

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

	x	y	z	Total
	1.255	0.000	-1.036	1.627
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.856	0.001	2.875
y	0.001	-33.688	0.001
z	2.875	0.001	-34.732

Traceless
	x	y	z
x	2.354	0.001	2.875
y	0.001	-0.394	0.001
z	2.875	0.001	-1.959

Polar
3z²-r²	-3.918
x²-y²	1.832
xy	0.001
xz	2.875
yz	0.001

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

	x	y	z
x	7.391	0.000	0.118
y	0.000	7.129	0.000
z	0.118	0.000	6.850

<r²> (average value of r²) Å²

<r²>	124.793
(<r²>)^1/2	11.171

	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: HF/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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