CCCBDB calculation results Page

using model chemistry: PBEPBE/6-31G(2df,p)

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 PBEPBE/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/6-31G(2df,p)

	hartrees
Energy at 0K	-233.377847
Energy at 298.15K	-233.388722
Nuclear repulsion energy	198.359051

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 PBEPBE/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3690	3652	4.20
2	A	3072	3040	35.18
3	A	3066	3035	31.03
4	A	3062	3030	11.96
5	A	3060	3028	4.17
6	A	3041	3010	51.26
7	A	3035	3003	2.18
8	A	2983	2953	9.34
9	A	2966	2935	27.52
10	A	2961	2931	17.94
11	A	1465	1450	6.67
12	A	1456	1441	4.21
13	A	1445	1430	2.01
14	A	1431	1416	0.13
15	A	1426	1412	0.00
16	A	1418	1403	0.02
17	A	1370	1356	5.16
18	A	1354	1340	36.09
19	A	1337	1323	12.35
20	A	1325	1311	15.21
21	A	1217	1204	23.36
22	A	1194	1181	44.30
23	A	1130	1118	50.53
24	A	1006	995	1.28
25	A	990	980	7.11
26	A	916	907	0.00
27	A	909	900	31.11
28	A	891	882	4.06
29	A	877	868	0.10
30	A	737	729	1.41
31	A	445	440	9.78
32	A	441	436	7.58
33	A	393	389	0.39
34	A	324	321	13.84
35	A	322	319	0.84
36	A	284	281	70.34
37	A	254	251	0.06
38	A	239	236	4.55
39	A	179	177	2.92

Unscaled Zero Point Vibrational Energy (zpe) 28854.2 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 28557.0 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 PBEPBE/6-31G(2df,p)

A	B	C
0.15576	0.15478	0.14877

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

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.005	-0.000	0.017
H2	1.759	1.275	-0.210
H3	0.215	2.166	-0.091
H4	0.658	1.324	-1.607
C5	0.695	1.266	-0.507
H6	-1.989	0.892	0.041
H7	-1.989	-0.892	0.041
H8	-1.610	-0.000	-1.463
C9	-1.489	-0.000	-0.369
H10	0.215	-2.166	-0.091
H11	1.759	-1.275	-0.210
H12	0.658	-1.324	-1.607
C13	0.695	-1.266	-0.507
H14	0.935	0.000	1.728
O15	0.001	-0.000	1.457

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1882	2.1796	2.1979	1.5384	2.1750	2.1750	2.1829	1.5327	2.1796	2.1882	2.1979	1.5384	1.9521	1.4399
H2	2.1882		1.7867	1.7799	1.1045	3.7755	4.3360	3.8134	3.4922	3.7729	2.5494	3.1494	2.7701	2.4612	2.7372
H3	2.1796	1.7867		1.7894	1.1013	2.5487	3.7711	3.1464	2.7692	4.3314	3.7729	3.8303	3.4897	2.9188	2.6709
H4	2.1979	1.7799	1.7894		1.1028	3.1473	3.8246	2.6294	2.8094	3.8303	3.1494	2.6479	2.8141	3.5989	3.4019
C5	1.5384	1.1045	1.1013	1.1028		2.7644	3.4867	2.7979	2.5277	3.4897	2.7701	2.8141	2.5315	2.5792	2.4370
H6	2.1750	3.7755	2.5487	3.1473	2.7644		1.7835	1.7889	1.1014	3.7711	4.3360	3.8246	3.4867	3.4917	2.6003
H7	2.1750	4.3360	3.7711	3.8246	3.4867	1.7835		1.7889	1.1014	2.5487	3.7755	3.1473	2.7644	3.4917	2.6003
H8	2.1829	3.8134	3.1464	2.6294	2.7979	1.7889	1.7889		1.1011	3.1464	3.8134	2.6294	2.7979	4.0814	3.3349
C9	1.5327	3.4922	2.7692	2.8094	2.5277	1.1014	1.1014	1.1011		2.7692	3.4922	2.8094	2.5277	3.2047	2.3564
H10	2.1796	3.7729	4.3314	3.8303	3.4897	3.7711	2.5487	3.1464	2.7692		1.7867	1.7894	1.1013	2.9188	2.6709
H11	2.1882	2.5494	3.7729	3.1494	2.7701	4.3360	3.7755	3.8134	3.4922	1.7867		1.7799	1.1045	2.4612	2.7372
H12	2.1979	3.1494	3.8303	2.6479	2.8141	3.8246	3.1473	2.6294	2.8094	1.7894	1.7799		1.1028	3.5989	3.4019
C13	1.5384	2.7701	3.4897	2.8141	2.5315	3.4867	2.7644	2.7979	2.5277	1.1013	1.1045	1.1028		2.5792	2.4370
H14	1.9521	2.4612	2.9188	3.5989	2.5792	3.4917	3.4917	4.0814	3.2047	2.9188	2.4612	3.5989	2.5792		0.9725
O15	1.4399	2.7372	2.6709	3.4019	2.4370	2.6003	2.6003	3.3349	2.3564	2.6709	2.7372	3.4019	2.4370	0.9725

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	110.706	C1	C5	H3	110.215
C1	C5	H4	111.577	C1	C9	H6	110.246
C1	C9	H7	110.246	C1	C9	H8	110.890
C1	C13	H10	110.215	C1	C13	H11	110.706
C1	C13	H12	111.577	C1	O15	H14	106.425
H2	C5	H3	108.186	H2	C5	H4	107.487
H3	C5	H4	108.555	C5	C1	C9	110.781
C5	C1	C13	110.725	C5	C1	O15	109.780
H6	C9	H7	108.131	H6	C9	H8	108.628
H7	C9	H8	108.628	C9	C1	C13	110.781
C9	C1	O15	104.835	H10	C13	H11	108.186
H10	C13	H12	108.555	H11	C13	H12	107.487
C13	C1	O15	109.780

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.320
2	H	0.111
3	H	0.131
4	H	0.123
5	C	-0.432
6	H	0.130
7	H	0.130
8	H	0.120
9	C	-0.409
10	H	0.131
11	H	0.111
12	H	0.123
13	C	-0.432
14	H	0.269
15	O	-0.424

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

	x	y	z	Total
	1.075	0.000	-0.773	1.324
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.442	0.000	2.571
y	0.000	-33.129	0.000
z	2.571	0.000	-33.695

Traceless
	x	y	z
x	1.969	0.000	2.571
y	0.000	-0.560	0.000
z	2.571	0.000	-1.409

Polar
3z²-r²	-2.818
x²-y²	1.686
xy	0.000
xz	2.571
yz	0.000

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

	x	y	z
x	7.778	0.000	0.154
y	0.000	7.489	0.000
z	0.154	0.000	7.271

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

	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: PBEPBE/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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