CCCBDB calculation results Page

using model chemistry: B3LYP/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 B3LYP/6-311G*

Rotational Constants (cm^-1) from geometry optimized at B3LYP/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/6-311G*

	hartrees
Energy at 0K	-233.728041
Energy at 298.15K	-233.739203
Nuclear repulsion energy	199.031363

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3769	3642	4.08
2	A	3113	3008	67.54
3	A	3112	3007	49.38
4	A	3104	2999	5.91
5	A	3103	2998	5.31
6	A	3084	2980	72.77
7	A	3075	2972	4.21
8	A	3042	2940	8.65
9	A	3024	2922	42.93
10	A	3018	2916	19.14
11	A	1535	1483	10.55
12	A	1523	1472	7.60
13	A	1514	1463	4.39
14	A	1503	1453	0.17
15	A	1499	1448	0.00
16	A	1489	1439	0.10
17	A	1441	1392	2.72
18	A	1418	1371	32.23
19	A	1411	1363	16.74
20	A	1383	1336	36.33
21	A	1264	1221	23.90
22	A	1242	1200	44.65
23	A	1172	1133	58.05
24	A	1051	1015	1.68
25	A	1035	1000	11.11
26	A	966	933	0.01
27	A	932	901	28.56
28	A	924	893	13.45
29	A	912	881	0.02
30	A	748	723	2.07
31	A	465	450	13.94
32	A	460	444	10.41
33	A	416	402	0.36
34	A	344	332	26.43
35	A	340	328	1.27
36	A	308	297	93.45
37	A	269	260	0.04
38	A	257	248	2.15
39	A	198	191	2.63

Unscaled Zero Point Vibrational Energy (zpe) 29730.0 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 28728.1 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/6-311G*

A	B	C
0.15665	0.15575	0.14939

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

Geometric Data calculated at B3LYP/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	-0.000	0.011
H2	1.742	1.284	-0.204
H3	0.206	2.156	-0.098
H4	0.660	1.327	-1.599
C5	0.689	1.266	-0.507
H6	-1.983	0.878	0.052
H7	-1.978	-0.888	0.051
H8	-1.624	-0.003	-1.445
C9	-1.488	-0.004	-0.361
H10	0.217	-2.155	-0.098
H11	1.748	-1.275	-0.205
H12	0.666	-1.324	-1.600
C13	0.695	-1.262	-0.508
H14	0.930	0.002	1.739
O15	0.010	-0.000	1.450

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1792	2.1691	2.1906	1.5341	2.1634	2.1635	2.1766	1.5275	2.1691	2.1792	2.1906	1.5341	1.9651	1.4391
H2	2.1792		1.7694	1.7655	1.0959	3.7553	4.3152	3.8106	3.4798	3.7627	2.5581	3.1465	2.7691	2.4654	2.7177
H3	2.1691	1.7694		1.7742	1.0924	2.5389	3.7498	3.1345	2.7569	4.3107	3.7627	3.8177	3.4770	2.9219	2.6615
H4	2.1906	1.7655	1.7742		1.0940	3.1486	3.8202	2.6476	2.8138	3.8176	3.1457	2.6508	2.8100	3.6017	3.3888
C5	1.5341	1.0959	1.0924	1.0940		2.7568	3.4734	2.7994	2.5236	3.4770	2.7688	2.8103	2.5277	2.5887	2.4281
H6	2.1634	3.7553	2.5389	3.1486	2.7568		1.7665	1.7743	1.0924	3.7498	4.3152	3.8203	3.4734	3.4782	2.5876
H7	2.1635	4.3152	3.7498	3.8202	3.4734	1.7665		1.7743	1.0924	2.5390	3.7553	3.1479	2.7566	3.4786	2.5881
H8	2.1766	3.8106	3.1345	2.6476	2.7994	1.7743	1.7743		1.0929	3.1357	3.8109	2.6479	2.7999	4.0817	3.3243
C9	1.5275	3.4798	2.7569	2.8138	2.5236	1.0924	1.0924	1.0929		2.7574	3.4799	2.8137	2.5237	3.2022	2.3498
H10	2.1691	3.7627	4.3107	3.8176	3.4770	3.7498	2.5390	3.1357	2.7574		1.7694	1.7741	1.0924	2.9213	2.6612
H11	2.1792	2.5581	3.7627	3.1457	2.7688	4.3152	3.7553	3.8109	3.4799	1.7694		1.7655	1.0959	2.4655	2.7179
H12	2.1906	3.1465	3.8177	2.6508	2.8103	3.8203	3.1479	2.6479	2.8137	1.7741	1.7655		1.0940	3.6017	3.3888
C13	1.5341	2.7691	3.4770	2.8100	2.5277	3.4734	2.7566	2.7999	2.5237	1.0924	1.0959	1.0940		2.5885	2.4280
H14	1.9651	2.4654	2.9219	3.6017	2.5887	3.4782	3.4786	4.0817	3.2022	2.9213	2.4655	3.6017	2.5885		0.9647
O15	1.4391	2.7177	2.6615	3.3888	2.4281	2.5876	2.5881	3.3243	2.3498	2.6612	2.7179	3.3888	2.4280	0.9647

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	110.809	C1	C5	H3	110.214
C1	C5	H4	111.834	C1	C9	H6	110.227
C1	C9	H7	110.232	C1	C9	H8	111.248
C1	C13	H10	110.215	C1	C13	H11	110.808
C1	C13	H12	111.838	C1	O15	H14	108.044
H2	C5	H3	107.914	H2	C5	H4	107.456
H3	C5	H4	108.479	C5	C1	C9	111.029
C5	C1	C13	110.942	C5	C1	O15	109.459
H6	C9	H7	107.906	H6	C9	H8	108.570
H7	C9	H8	108.570	C9	C1	C13	111.036
C9	C1	O15	104.721	H10	C13	H11	107.912
H10	C13	H12	108.478	H11	C13	H12	107.454
C13	C1	O15	109.458

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)

Number	Element	Mulliken	ESP
1	C	0.132	0.832
2	H	0.188	0.107
3	H	0.216	0.123
4	H	0.202	0.128
5	C	-0.596	-0.549
6	H	0.214	0.127
7	H	0.214	0.127
8	H	0.198	0.095
9	C	-0.590	-0.481
10	H	0.216	0.123
11	H	0.188	0.107
12	H	0.202	0.128
13	C	-0.596	-0.549
14	H	0.375	0.408
15	O	-0.561	-0.724

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

	x	y	z	Total
	1.272	0.003	-0.931	1.576
CHELPG
AIM
ESP	1.254	0.003	-0.966	1.583

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.231	0.004	2.978
y	0.004	-34.072	0.007
z	2.978	0.007	-34.706

Traceless
	x	y	z
x	2.158	0.004	2.978
y	0.004	-0.603	0.007
z	2.978	0.007	-1.555

Polar
3z²-r²	-3.110
x²-y²	1.841
xy	0.004
xz	2.978
yz	0.007

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

	x	y	z
x	7.874	0.002	0.138
y	0.002	7.602	0.000
z	0.138	0.000	7.299

<r²> (average value of r²) Å²

<r²>	126.296
(<r²>)^1/2	11.238

	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/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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