CCCBDB calculation results Page

using model chemistry: B3LYPultrafine/cc-pVTZ

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 B3LYPultrafine/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYPultrafine/cc-pVTZ

	hartrees
Energy at 0K	-233.770355
Energy at 298.15K	-233.781501
HF Energy	-233.770355
Nuclear repulsion energy	199.330774

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 B3LYPultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3801	3675	12.00
2	A	3107	3004	52.08
3	A	3106	3003	39.16
4	A	3099	2996	4.64
5	A	3098	2995	4.81
6	A	3082	2980	59.24
7	A	3075	2973	3.08
8	A	3038	2937	8.23
9	A	3022	2922	34.71
10	A	3017	2917	17.56
11	A	1517	1467	8.82
12	A	1506	1456	4.30
13	A	1499	1449	3.49
14	A	1488	1439	0.07
15	A	1484	1435	0.04
16	A	1475	1426	0.04
17	A	1428	1380	3.25
18	A	1404	1357	24.33
19	A	1399	1353	14.95
20	A	1363	1318	35.35
21	A	1256	1214	22.03
22	A	1233	1192	43.98
23	A	1159	1120	52.50
24	A	1046	1012	1.45
25	A	1030	995	11.33
26	A	962	930	0.00
27	A	925	895	23.62
28	A	919	888	20.86
29	A	908	878	0.03
30	A	746	721	2.29
31	A	464	449	9.42
32	A	459	444	8.44
33	A	416	402	0.38
34	A	340	329	10.13
35	A	338	327	1.22
36	A	287	278	73.42
37	A	265	256	0.07
38	A	252	244	18.69
39	A	203	196	2.24

Unscaled Zero Point Vibrational Energy (zpe) 29609.2 cm^-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 28623.2 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 B3LYPultrafine/cc-pVTZ

A	B	C
0.15686	0.15604	0.15019

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

Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	-0.000	0.020
H2	-1.738	-1.276	-0.229
H3	-0.207	-2.151	-0.109
H4	-0.637	-1.310	-1.606
C5	-0.684	-1.261	-0.517
H6	1.976	-0.883	0.064
H7	1.977	0.883	0.064
H8	1.621	-0.000	-1.429
C9	1.487	-0.000	-0.347
H10	-0.206	2.151	-0.109
H11	-1.737	1.277	-0.229
H12	-0.636	1.310	-1.606
C13	-0.683	1.261	-0.517
H14	-0.943	0.000	1.745
O15	-0.028	0.000	1.452

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1742	2.1656	2.1844	1.5335	2.1607	2.1607	2.1709	1.5274	2.1656	2.1742	2.1844	1.5335	1.9688	1.4324
H2	2.1742		1.7678	1.7634	1.0928	3.7462	4.3061	3.7885	3.4705	3.7564	2.5531	3.1305	2.7627	2.4815	2.7163
H3	2.1656	1.7678		1.7709	1.0900	2.5304	3.7418	3.1164	2.7485	4.3029	3.7564	3.7961	3.4697	2.9341	2.6638
H4	2.1844	1.7634	1.7709		1.0911	3.1309	3.7985	2.6167	2.7953	3.7961	3.1303	2.6202	2.7924	3.6114	3.3821
C5	1.5335	1.0928	1.0900	1.0911		2.7489	3.4654	2.7810	2.5163	3.4696	2.7626	2.7925	2.5216	2.6030	2.4283
H6	2.1607	3.7462	2.5304	3.1309	2.7489		1.7658	1.7708	1.0899	3.7418	4.3061	3.7985	3.4654	3.4826	2.5923
H7	2.1607	4.3061	3.7418	3.7985	3.4654	1.7658		1.7708	1.0899	2.5304	3.7462	3.1307	2.7488	3.4827	2.5924
H8	2.1709	3.7885	3.1164	2.6167	2.7810	1.7708	1.7708		1.0901	3.1166	3.7885	2.6167	2.7811	4.0809	3.3194
C9	1.5274	3.4705	2.7485	2.7953	2.5163	1.0899	1.0899	1.0901		2.7485	3.4705	2.7953	2.5163	3.2073	2.3520
H10	2.1656	3.7564	4.3029	3.7961	3.4696	3.7418	2.5304	3.1166	2.7485		1.7678	1.7709	1.0900	2.9340	2.6637
H11	2.1742	2.5531	3.7564	3.1303	2.7626	4.3061	3.7462	3.7885	3.4705	1.7678		1.7634	1.0928	2.4816	2.7163
H12	2.1844	3.1305	3.7961	2.6202	2.7925	3.7985	3.1307	2.6167	2.7953	1.7709	1.7634		1.0911	3.6115	3.3821
C13	1.5335	2.7627	3.4697	2.7924	2.5216	3.4654	2.7488	2.7811	2.5163	1.0900	1.0928	1.0911		2.6030	2.4283
H14	1.9688	2.4815	2.9341	3.6114	2.6030	3.4826	3.4827	4.0809	3.2073	2.9340	2.4816	3.6115	2.6030		0.9615
O15	1.4324	2.7163	2.6638	3.3821	2.4283	2.5923	2.5924	3.3194	2.3520	2.6637	2.7163	3.3821	2.4283	0.9615

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	110.634	C1	C5	H3	110.122
C1	C5	H4	111.551	C1	C9	H6	110.164
C1	C9	H7	110.164	C1	C9	H8	110.962
C1	C13	H10	110.121	C1	C13	H11	110.634
C1	C13	H12	111.551	C1	O15	H14	109.071
H2	C5	H3	108.167	H2	C5	H4	107.693
H3	C5	H4	108.567	C5	C1	C9	110.584
C5	C1	C13	110.604	C5	C1	O15	109.870
H6	C9	H7	108.201	H6	C9	H8	108.641
H7	C9	H8	108.641	C9	C1	C13	110.584
C9	C1	O15	105.197	H10	C13	H11	108.167
H10	C13	H12	108.567	H11	C13	H12	107.693
C13	C1	O15	109.869

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.243
2	H	0.078
3	H	0.098
4	H	0.082
5	C	-0.288
6	H	0.093
7	H	0.093
8	H	0.081
9	C	-0.277
10	H	0.098
11	H	0.078
12	H	0.082
13	C	-0.288
14	H	0.189
15	O	-0.362

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

	x	y	z	Total
	1.139	0.000	-0.961	1.490
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.129	0.003	2.682
y	0.003	-33.929	0.004
z	2.682	0.004	-34.737

Traceless
	x	y	z
x	2.205	0.003	2.682
y	0.003	-0.496	0.004
z	2.682	0.004	-1.708

Polar
3z²-r²	-3.417
x²-y²	1.800
xy	0.003
xz	2.682
yz	0.004

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

	x	y	z
x	8.388	0.000	0.116
y	0.000	8.178	0.000
z	0.116	0.000	7.789

<r²> (average value of r²) Å²

<r²>	125.895
(<r²>)^1/2	11.220

	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: B3LYPultrafine/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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