CCCBDB calculation results Page

using model chemistry: B3LYP/6-31G*

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/6-31G*

Rotational Constants (cm^-1) from geometry optimized at B3LYP/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-233.670958
Energy at 298.15K	-233.682096
Nuclear repulsion energy	198.770139

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3727	3579	4.03
2	A	3134	3009	57.78
3	A	3133	3008	40.82
4	A	3125	3001	4.46
5	A	3125	3001	4.88
6	A	3105	2982	62.87
7	A	3097	2974	3.40
8	A	3059	2937	8.23
9	A	3041	2920	35.63
10	A	3035	2914	16.82
11	A	1545	1484	6.08
12	A	1535	1474	4.70
13	A	1527	1466	2.29
14	A	1515	1455	0.03
15	A	1512	1452	0.02
16	A	1503	1444	0.02
17	A	1452	1395	2.08
18	A	1431	1374	21.69
19	A	1425	1368	9.45
20	A	1388	1333	35.79
21	A	1273	1223	26.19
22	A	1255	1205	50.97
23	A	1177	1130	53.80
24	A	1057	1015	1.88
25	A	1040	998	10.42
26	A	970	931	0.00
27	A	941	904	35.62
28	A	929	892	3.69
29	A	917	880	0.00
30	A	750	720	2.02
31	A	465	447	12.37
32	A	459	441	8.86
33	A	413	396	0.46
34	A	340	327	22.63
35	A	337	323	1.12
36	A	313	300	86.01
37	A	269	258	0.05
38	A	257	247	2.35
39	A	200	192	2.67

Unscaled Zero Point Vibrational Energy (zpe) 29886.2 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 28699.7 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/6-31G*

A	B	C
0.15627	0.15542	0.14907

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.005	0.000	0.014
H2	1.749	1.278	-0.216
H3	0.212	2.159	-0.097
H4	0.651	1.324	-1.604
C5	0.690	1.266	-0.510
H6	-1.984	0.886	0.055
H7	-1.984	-0.887	0.055
H8	-1.623	0.000	-1.444
C9	-1.491	-0.000	-0.357
H10	0.212	-2.159	-0.096
H11	1.749	-1.278	-0.216
H12	0.651	-1.324	-1.604
C13	0.691	-1.266	-0.510
H14	0.945	0.000	1.728
O15	0.014	-0.000	1.452

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1824	2.1731	2.1907	1.5363	2.1682	2.1682	2.1774	1.5306	2.1731	2.1823	2.1907	1.5363	1.9600	1.4388
H2	2.1824		1.7755	1.7702	1.0983	3.7626	4.3230	3.8091	3.4850	3.7672	2.5560	3.1465	2.7706	2.4611	2.7249
H3	2.1731	1.7755		1.7788	1.0950	2.5425	3.7578	3.1376	2.7620	4.3188	3.7671	3.8205	3.4829	2.9204	2.6648
H4	2.1907	1.7702	1.7788		1.0963	3.1445	3.8183	2.6360	2.8096	3.8205	3.1463	2.6471	2.8110	3.5971	3.3910
C5	1.5363	1.0983	1.0950	1.0963		2.7596	3.4788	2.7975	2.5263	3.4829	2.7705	2.8111	2.5312	2.5834	2.4310
H6	2.1682	3.7626	2.5425	3.1445	2.7596		1.7729	1.7788	1.0949	3.7577	4.3230	3.8183	3.4788	3.4869	2.5937
H7	2.1682	4.3230	3.7578	3.8183	3.4788	1.7729		1.7788	1.0949	2.5424	3.7625	3.1441	2.7594	3.4870	2.5939
H8	2.1774	3.8091	3.1376	2.6360	2.7975	1.7788	1.7788		1.0952	3.1380	3.8091	2.6360	2.7977	4.0810	3.3269
C9	1.5306	3.4850	2.7620	2.8096	2.5263	1.0949	1.0949	1.0952		2.7621	3.4850	2.8095	2.5263	3.2058	2.3530
H10	2.1731	3.7672	4.3188	3.8205	3.4829	3.7577	2.5424	3.1380	2.7621		1.7755	1.7788	1.0950	2.9202	2.6647
H11	2.1823	2.5560	3.7671	3.1463	2.7705	4.3230	3.7625	3.8091	3.4850	1.7755		1.7702	1.0983	2.4612	2.7249
H12	2.1907	3.1465	3.8205	2.6471	2.8111	3.8183	3.1441	2.6360	2.8095	1.7788	1.7702		1.0963	3.5971	3.3910
C13	1.5363	2.7706	3.4829	2.8110	2.5312	3.4788	2.7594	2.7977	2.5263	1.0950	1.0983	1.0963		2.5834	2.4310
H14	1.9600	2.4611	2.9204	3.5971	2.5834	3.4869	3.4870	4.0810	3.2058	2.9202	2.4612	3.5971	2.5834		0.9708
O15	1.4388	2.7249	2.6648	3.3910	2.4310	2.5937	2.5939	3.3269	2.3530	2.6647	2.7249	3.3910	2.4310	0.9708

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	110.765	C1	C5	H3	110.227
C1	C5	H4	111.551	C1	C9	H6	110.236
C1	C9	H7	110.235	C1	C9	H8	110.949
C1	C13	H10	110.228	C1	C13	H11	110.764
C1	C13	H12	111.551	C1	O15	H14	107.260
H2	C5	H3	108.106	H2	C5	H4	107.538
H3	C5	H4	108.537	C5	C1	C9	110.921
C5	C1	C13	110.933	C5	C1	O15	109.551
H6	C9	H7	108.107	H6	C9	H8	108.620
H7	C9	H8	108.620	C9	C1	C13	110.921
C9	C1	O15	104.778	H10	C13	H11	108.106
H10	C13	H12	108.537	H11	C13	H12	107.538
C13	C1	O15	109.551

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.304	0.670	0.529	0.689
2	H	0.128	0.059	-0.005	0.095
3	H	0.154	0.074	0.019	0.110
4	H	0.140	0.070	0.008	0.111
5	C	-0.450	-0.342	-0.034	-0.471
6	H	0.152	0.079	0.019	0.111
7	H	0.152	0.079	0.019	0.111
8	H	0.136	0.041	0.005	0.079
9	C	-0.437	-0.285	-0.014	-0.397
10	H	0.154	0.074	0.019	0.110
11	H	0.128	0.059	-0.005	0.095
12	H	0.140	0.070	0.008	0.111
13	C	-0.450	-0.342	-0.034	-0.471
14	H	0.381	0.381	0.533	0.384
15	O	-0.632	-0.689	-1.070	-0.667

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

	x	y	z	Total
	1.205	0.000	-0.913	1.512
CHELPG	1.192	0.000	-0.948	1.523
AIM	-0.216	-0.000	0.822	0.850
ESP	1.186	0.000	-0.939	1.513

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.399	0.000	2.820
y	0.000	-33.177	0.000
z	2.820	0.000	-34.076

Traceless
	x	y	z
x	2.227	0.000	2.820
y	0.000	-0.440	0.000
z	2.820	0.000	-1.787

Polar
3z²-r²	-3.575
x²-y²	1.778
xy	0.000
xz	2.820
yz	0.000

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

	x	y	z
x	7.225	-0.000	0.170
y	-0.000	6.865	0.001
z	0.170	0.001	6.824

<r²> (average value of r²) Å²

<r²>	126.023
(<r²>)^1/2	11.226

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

using model chemistry: B3LYP/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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