CCCBDB calculation results Page

using model chemistry: B3PW91/3-21G*

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 B3PW91/3-21G*

Rotational Constants (cm^-1) from geometry optimized at B3PW91/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/3-21G*

	hartrees
Energy at 0K	-232.317538
Energy at 298.15K	-232.328688
Nuclear repulsion energy	198.139694

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 B3PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3506	3364	1.71
2	A	3152	3024	39.11
3	A	3149	3021	28.71
4	A	3143	3016	4.72
5	A	3142	3014	2.32
6	A	3121	2994	44.47
7	A	3114	2987	3.37
8	A	3068	2943	7.10
9	A	3049	2925	27.10
10	A	3044	2920	12.93
11	A	1575	1511	13.55
12	A	1561	1497	9.53
13	A	1554	1491	4.56
14	A	1543	1480	0.23
15	A	1538	1476	0.03
16	A	1527	1465	0.15
17	A	1463	1404	4.79
18	A	1436	1378	27.85
19	A	1435	1377	21.57
20	A	1401	1344	27.89
21	A	1283	1231	35.61
22	A	1266	1215	41.35
23	A	1177	1129	65.10
24	A	1074	1030	1.54
25	A	1053	1011	12.56
26	A	994	953	0.01
27	A	942	904	2.07
28	A	931	893	29.36
29	A	929	891	0.01
30	A	740	710	2.38
31	A	437	419	10.15
32	A	437	419	9.89
33	A	396	380	0.63
34	A	340	326	64.55
35	A	337	323	2.43
36	A	325	312	64.20
37	A	269	258	0.04
38	A	261	250	0.63
39	A	207	198	2.56

Unscaled Zero Point Vibrational Energy (zpe) 29957.6 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 28741.3 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 B3PW91/3-21G*

A	B	C
0.15515	0.15374	0.14931

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

Geometric Data calculated at B3PW91/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.002	-0.000	0.007
H2	1.764	1.264	-0.153
H3	0.220	2.150	-0.073
H4	0.704	1.320	-1.579
C5	0.717	1.265	-0.485
H6	-1.967	0.886	-0.029
H7	-1.965	-0.890	-0.030
H8	-1.545	-0.001	-1.524
C9	-1.467	-0.001	-0.432
H10	0.224	-2.149	-0.074
H11	1.766	-1.261	-0.154
H12	0.706	-1.318	-1.580
C13	0.719	-1.263	-0.485
H14	0.866	0.000	1.800
O15	-0.072	-0.000	1.471

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1776	2.1624	2.1808	1.5352	2.1556	2.1557	2.1732	1.5293	2.1624	2.1776	2.1808	1.5351	1.9921	1.4666
H2	2.1776		1.7817	1.7775	1.0987	3.7519	4.3082	3.7981	3.4811	3.7455	2.5252	3.1341	2.7550	2.4937	2.7585
H3	2.1624	1.7817		1.7865	1.0951	2.5258	3.7434	3.1369	2.7567	4.2986	3.7456	3.8120	3.4734	2.9232	2.6633
H4	2.1808	1.7775	1.7865		1.0959	3.1188	3.7958	2.6086	2.7887	3.8119	3.1336	2.6380	2.8050	3.6313	3.4136
C5	1.5352	1.0987	1.0951	1.0959		2.7479	3.4697	2.7916	2.5244	3.4734	2.7549	2.8053	2.5276	2.6155	2.4595
H6	2.1556	3.7519	2.5258	3.1188	2.7479		1.7757	1.7886	1.0950	3.7432	4.3081	3.7960	3.4696	3.4859	2.5743
H7	2.1557	4.3082	3.7434	3.7958	3.4697	1.7757		1.7886	1.0950	2.5256	3.7518	3.1180	2.7476	3.4863	2.5748
H8	2.1732	3.7981	3.1369	2.6086	2.7916	1.7886	1.7886		1.0950	3.1380	3.7984	2.6090	2.7921	4.1058	3.3379
C9	1.5293	3.4811	2.7567	2.7887	2.5244	1.0950	1.0950	1.0950		2.7569	3.4811	2.7886	2.5244	3.2282	2.3597
H10	2.1624	3.7455	4.2986	3.8119	3.4734	3.7432	2.5256	3.1380	2.7569		1.7817	1.7865	1.0951	2.9227	2.6631
H11	2.1776	2.5252	3.7456	3.1336	2.7549	4.3081	3.7518	3.7984	3.4811	1.7817		1.7775	1.0987	2.4937	2.7586
H12	2.1808	3.1341	3.8120	2.6380	2.8053	3.7960	3.1180	2.6090	2.7886	1.7865	1.7775		1.0959	3.6312	3.4136
C13	1.5351	2.7550	3.4734	2.8050	2.5276	3.4696	2.7476	2.7921	2.5244	1.0951	1.0987	1.0959		2.6153	2.4595
H14	1.9921	2.4937	2.9232	3.6313	2.6155	3.4859	3.4863	4.1058	3.2282	2.9227	2.4937	3.6312	2.6153		0.9935
O15	1.4666	2.7585	2.6633	3.4136	2.4595	2.5743	2.5748	3.3379	2.3597	2.6631	2.7586	3.4136	2.4595	0.9935

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	110.438	C1	C5	H3	109.453
C1	C5	H4	110.860	C1	C9	H6	109.341
C1	C9	H7	109.347	C1	C9	H8	110.725
C1	C13	H10	109.453	C1	C13	H11	110.442
C1	C13	H12	110.865	C1	O15	H14	106.561
H2	C5	H3	108.611	H2	C5	H4	108.186
H3	C5	H4	109.247	C5	C1	C9	110.927
C5	C1	C13	110.822	C5	C1	O15	110.020
H6	C9	H7	108.357	H6	C9	H8	109.515
H7	C9	H8	109.516	C9	C1	C13	110.931
C9	C1	O15	103.918	H10	C13	H11	108.606
H10	C13	H12	109.244	H11	C13	H12	108.184
C13	C1	O15	110.019

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.085
2	H	0.194
3	H	0.223
4	H	0.205
5	C	-0.592
6	H	0.221
7	H	0.221
8	H	0.197
9	C	-0.568
10	H	0.223
11	H	0.194
12	H	0.205
13	C	-0.592
14	H	0.338
15	O	-0.555

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

	x	y	z	Total
	1.385	0.001	-0.884	1.643
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.459	0.000	3.136
y	0.000	-32.881	0.003
z	3.136	0.003	-33.716

Traceless
	x	y	z
x	1.839	0.000	3.136
y	0.000	-0.294	0.003
z	3.136	0.003	-1.545

Polar
3z²-r²	-3.091
x²-y²	1.422
xy	0.000
xz	3.136
yz	0.003

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	126.265
(<r²>)^1/2	11.237

	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: B3PW91/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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