CCCBDB calculation results Page

using model chemistry: PBEPBE/cc-pVDZ

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/cc-pVDZ

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-233.367954
Energy at 298.15K	-233.378908
Nuclear repulsion energy	198.019328

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3643	3622	4.76
2	A	3072	3054	33.02
3	A	3065	3047	30.10
4	A	3061	3043	13.58
5	A	3059	3041	3.72
6	A	3040	3023	52.81
7	A	3034	3016	2.68
8	A	2979	2961	10.49
9	A	2961	2944	29.42
10	A	2957	2939	20.80
11	A	1437	1429	9.37
12	A	1431	1423	3.50
13	A	1417	1409	2.09
14	A	1403	1395	0.28
15	A	1397	1389	0.01
16	A	1388	1380	0.02
17	A	1354	1346	12.19
18	A	1342	1334	29.96
19	A	1323	1315	15.24
20	A	1307	1300	14.48
21	A	1211	1204	24.14
22	A	1184	1177	46.09
23	A	1126	1119	55.74
24	A	995	989	0.81
25	A	981	975	5.94
26	A	908	903	29.29
27	A	907	902	0.00
28	A	890	884	4.76
29	A	876	871	0.08
30	A	740	736	1.77
31	A	448	446	12.01
32	A	443	440	8.32
33	A	398	396	0.32
34	A	329	327	25.98
35	A	326	324	0.99
36	A	304	302	60.59
37	A	262	261	0.04
38	A	247	246	3.78
39	A	189	188	1.47

Unscaled Zero Point Vibrational Energy (zpe) 28715.2 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 28548.6 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/cc-pVDZ

A	B	C
0.15549	0.15448	0.14848

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	-0.000	0.015
H2	1.765	1.274	-0.206
H3	0.214	2.171	-0.084
H4	0.660	1.331	-1.613
C5	0.695	1.266	-0.506
H6	-1.991	0.895	0.044
H7	-1.991	-0.897	0.044
H8	-1.615	-0.001	-1.471
C9	-1.488	-0.001	-0.370
H10	0.216	-2.171	-0.084
H11	1.766	-1.272	-0.206
H12	0.661	-1.330	-1.613
C13	0.696	-1.266	-0.506
H14	0.940	0.000	1.726
O15	-0.001	-0.000	1.458

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1924	2.1841	2.2056	1.5380	2.1787	2.1787	2.1903	1.5322	2.1841	2.1924	2.2056	1.5380	1.9549	1.4430
H2	2.1924		1.7960	1.7902	1.1113	3.7837	4.3453	3.8272	3.4981	3.7790	2.5465	3.1592	2.7716	2.4567	2.7404
H3	2.1841	1.7960		1.8006	1.1081	2.5505	3.7800	3.1594	2.7739	4.3415	3.7790	3.8464	3.4956	2.9181	2.6715
H4	2.2056	1.7902	1.8006		1.1096	3.1568	3.8388	2.6396	2.8166	3.8465	3.1595	2.6611	2.8229	3.6054	3.4117
C5	1.5380	1.1113	1.1081	1.1096		2.7671	3.4923	2.8055	2.5281	3.4956	2.7717	2.8228	2.5318	2.5777	2.4382
H6	2.1787	3.7837	2.5505	3.1568	2.7671		1.7928	1.8001	1.1081	3.7800	4.3453	3.8389	3.4923	3.4962	2.6006
H7	2.1787	4.3453	3.7800	3.8388	3.4923	1.7928		1.8001	1.1081	2.5506	3.7837	3.1571	2.7672	3.4961	2.6005
H8	2.1903	3.8272	3.1594	2.6396	2.8055	1.8001	1.8001		1.1078	3.1592	3.8272	2.6396	2.8055	4.0923	3.3440
C9	1.5322	3.4981	2.7739	2.8166	2.5281	1.1081	1.1081	1.1078		2.7739	3.4982	2.8167	2.5281	3.2081	2.3570
H10	2.1841	3.7790	4.3415	3.8465	3.4956	3.7800	2.5506	3.1592	2.7739		1.7960	1.8006	1.1081	2.9181	2.6715
H11	2.1924	2.5465	3.7790	3.1595	2.7717	4.3453	3.7837	3.8272	3.4982	1.7960		1.7902	1.1113	2.4565	2.7403
H12	2.2056	3.1592	3.8464	2.6611	2.8228	3.8389	3.1571	2.6396	2.8167	1.8006	1.7902		1.1096	3.6053	3.4117
C13	1.5380	2.7716	3.4956	2.8229	2.5318	3.4923	2.7672	2.8055	2.5281	1.1081	1.1113	1.1096		2.5776	2.4382
H14	1.9549	2.4567	2.9181	3.6054	2.5777	3.4962	3.4961	4.0923	3.2081	2.9181	2.4565	3.6053	2.5776		0.9783
O15	1.4430	2.7404	2.6715	3.4117	2.4382	2.6006	2.6005	3.3440	2.3570	2.6715	2.7403	3.4117	2.4382	0.9783

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	110.660	C1	C5	H3	110.201
C1	C5	H4	111.813	C1	C9	H6	110.174
C1	C9	H7	110.176	C1	C9	H8	111.105
C1	C13	H10	110.201	C1	C13	H11	110.661
C1	C13	H12	111.813	C1	O15	H14	106.087
H2	C5	H3	108.037	H2	C5	H4	107.432
H3	C5	H4	108.572	C5	C1	C9	110.855
C5	C1	C13	110.787	C5	C1	O15	109.713
H6	C9	H7	107.990	H6	C9	H8	108.659
H7	C9	H8	108.658	C9	C1	C13	110.857
C9	C1	O15	104.745	H10	C13	H11	108.037
H10	C13	H12	108.572	H11	C13	H12	107.431
C13	C1	O15	109.713

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.182
2	H	0.011
3	H	0.030
4	H	0.024
5	C	0.020
6	H	0.029
7	H	0.029
8	H	0.023
9	C	0.033
10	H	0.030
11	H	0.011
12	H	0.024
13	C	0.020
14	H	0.130
15	O	-0.231

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

	x	y	z	Total
	1.102	0.001	-0.735	1.325
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.914	0.001	2.599
y	0.001	-33.602	0.001
z	2.599	0.001	-34.020

Traceless
	x	y	z
x	1.896	0.001	2.599
y	0.001	-0.635	0.001
z	2.599	0.001	-1.262

Polar
3z²-r²	-2.523
x²-y²	1.688
xy	0.001
xz	2.599
yz	0.001

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

	x	y	z
x	8.070	0.000	0.148
y	0.000	7.787	0.000
z	0.148	0.000	7.423

<r²> (average value of r²) Å²

<r²>	126.837
(<r²>)^1/2	11.262

	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/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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