CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-233.779240
Energy at 298.15K	-233.790385
HF Energy	-233.779240
Nuclear repulsion energy	199.320150

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3813	3671	13.25
2	A'	3111	2995	49.34
3	A'	3103	2987	4.88
4	A'	3087	2971	58.21
5	A'	3041	2927	8.43
6	A'	3026	2913	33.78
7	A'	1517	1460	9.48
8	A'	1506	1450	4.00
9	A'	1488	1432	0.06
10	A'	1429	1376	3.57
11	A'	1406	1354	23.43
12	A'	1362	1311	33.78
13	A'	1232	1186	44.38
14	A'	1158	1114	51.67
15	A'	1031	992	11.69
16	A'	926	892	13.86
17	A'	919	885	32.10
18	A'	747	719	2.63
19	A'	460	442	8.78
20	A'	417	401	0.36
21	A'	340	328	1.32
22	A'	270	260	0.09
23	A"	3110	2994	38.07
24	A"	3102	2986	5.37
25	A"	3080	2964	2.58
26	A"	3021	2908	17.76
27	A"	1499	1443	3.56
28	A"	1483	1428	0.14
29	A"	1475	1420	0.04
30	A"	1400	1348	15.17
31	A"	1257	1210	21.50
32	A"	1047	1008	1.46
33	A"	963	927	0.00
34	A"	910	876	0.02
35	A"	466	448	9.69
36	A"	342	329	11.66
37	A"	289	278	64.26
38	A"	251	241	28.63
39	A"	208	200	1.45

Unscaled Zero Point Vibrational Energy (zpe) 29645.0 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 28536.3 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 B3LYP/Def2TZVPP

A	B	C
0.15683	0.15602	0.15020

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.001	0.020	0.000
O2	-0.485	1.368	0.000
C3	1.521	0.140	0.000
C4	-0.485	-0.706	1.261
C5	-0.485	-0.706	-1.261
H6	-1.446	1.362	0.000
H7	1.990	-0.844	0.000
H8	1.855	0.685	-0.883
H9	1.855	0.685	0.883
H10	-0.098	-1.726	1.309
H11	-0.098	-1.726	-1.309
H12	-0.159	-0.170	2.152
H13	-1.577	-0.764	1.278
H14	-0.159	-0.170	-2.152
H15	-1.577	-0.764	-1.278

Atom - Atom Distances (Å)

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4328	1.5273	1.5334	1.5334	1.9718	2.1706	2.1611	2.1611	2.1837	2.1837	2.1660	2.1746	2.1660	2.1746
O2	1.4328		2.3524	2.4280	2.4280	0.9608	3.3198	2.5934	2.5934	3.3817	3.3817	2.6653	2.7153	2.6653	2.7153
C3	1.5273	2.3524		2.5164	2.5164	3.2087	1.0902	1.0901	1.0901	2.7960	2.7960	2.7477	3.4708	2.7477	3.4708
C4	1.5334	2.4280	2.5164		2.5217	2.6059	2.7812	3.4657	2.7491	1.0912	2.7912	1.0901	1.0930	3.4701	2.7640
C5	1.5334	2.4280	2.5164	2.5217		2.6059	2.7812	2.7491	3.4657	2.7912	1.0912	3.4701	2.7640	1.0901	1.0930
H6	1.9718	0.9608	3.2087	2.6059	2.6059		4.0830	3.4839	3.4839	3.6141	3.6141	2.9383	2.4841	2.9383	2.4841
H7	2.1706	3.3198	1.0902	2.7812	2.7812	4.0830		1.7708	1.7708	2.6175	2.6175	3.1150	3.7893	3.1150	3.7893
H8	2.1611	2.5934	1.0901	3.4657	2.7491	3.4839	1.7708		1.7661	3.7991	3.1322	3.7417	4.3069	2.5297	3.7463
H9	2.1611	2.5934	1.0901	2.7491	3.4657	3.4839	1.7708	1.7661		3.1322	3.7991	2.5297	3.7463	3.7417	4.3069
H10	2.1837	3.3817	2.7960	1.0912	2.7912	3.6141	2.6175	3.7991	3.1322		2.6173	1.7707	1.7635	3.7947	3.1304
H11	2.1837	3.3817	2.7960	2.7912	1.0912	3.6141	2.6175	3.1322	3.7991	2.6173		3.7947	3.1304	1.7707	1.7635
H12	2.1660	2.6653	2.7477	1.0901	3.4701	2.9383	3.1150	3.7417	2.5297	1.7707	3.7947		1.7682	4.3039	3.7586
H13	2.1746	2.7153	3.4708	1.0930	2.7640	2.4841	3.7893	4.3069	3.7463	1.7635	3.1304	1.7682		3.7586	2.5559
H14	2.1660	2.6653	2.7477	3.4701	1.0901	2.9383	3.1150	2.5297	3.7417	3.7947	1.7707	4.3039	3.7586		1.7682
H15	2.1746	2.7153	3.4708	2.7640	1.0930	2.4841	3.7893	3.7463	4.3069	3.1304	1.7635	3.7586	2.5559	1.7682

picture of Ethanol, 1,1-dimethyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H2	33.720	C1	C5	H3	34.619
C1	C5	H4	34.688	C1	C9	H6	30.907
C1	C9	H7	66.151	C1	C9	H8	65.882
C1	C13	H10	66.404	C1	C13	H11	44.206
C1	C13	H12	65.708	C1	O15	H14	65.708
H2	C5	H3	56.785	H2	C5	H4	58.715
H3	C5	H4	59.930	C5	C1	C9	138.841
C5	C1	C13	94.813	C5	C1	O15	28.050
H6	C9	H7	96.505	H6	C9	H8	75.318
H7	C9	H8	60.087	C9	C1	C13	119.553
C9	C1	O15	166.775	H10	C13	H11	56.717
H10	C13	H12	60.183	H11	C13	H12	97.653
C13	C1	O15	71.983

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.306
2	O	-0.368
3	C	-0.249
4	C	-0.277
5	C	-0.277
6	H	0.168
7	H	0.069
8	H	0.085
9	H	0.085
10	H	0.070
11	H	0.070
12	H	0.092
13	H	0.067
14	H	0.092
15	H	0.067

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

	x	y	z	Total
	-0.765	-1.342	0.000	1.545
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.807	-1.339	0.000
y	-1.339	-36.277	0.000
z	0.000	0.000	-33.971

Traceless
	x	y	z
x	4.317	-1.339	0.000
y	-1.339	-3.888	0.000
z	0.000	0.000	-0.429

Polar
3z²-r²	-0.857
x²-y²	5.470
xy	-1.339
xz	0.000
yz	0.000

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

	x	y	z
x	8.513	0.081	0.000
y	0.081	7.949	0.000
z	0.000	0.000	8.311

<r²> (average value of r²) Å²

<r²>	125.965
(<r²>)^1/2	11.223

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-233.779226
Energy at 298.15K	-233.790329
HF Energy	-233.779226
Nuclear repulsion energy	199.322717

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3815	3672	13.35
2	A	3111	2995	49.51
3	A	3110	2994	38.39
4	A	3103	2987	4.74
5	A	3102	2986	5.10
6	A	3086	2971	58.21
7	A	3078	2963	2.88
8	A	3041	2927	8.12
9	A	3025	2912	34.03
10	A	3020	2907	17.38
11	A	1515	1459	9.39
12	A	1506	1450	4.22
13	A	1498	1442	3.52
14	A	1487	1431	0.13
15	A	1483	1427	0.11
16	A	1474	1419	0.06
17	A	1428	1375	3.22
18	A	1405	1353	24.22
19	A	1400	1347	15.32
20	A	1363	1312	34.46
21	A	1258	1211	21.39
22	A	1231	1185	44.61
23	A	1160	1116	52.13
24	A	1046	1007	1.45
25	A	1030	991	10.72
26	A	961	925	0.00
27	A	925	890	18.90
28	A	917	883	26.33
29	A	910	876	0.02
30	A	747	719	2.60
31	A	465	448	9.54
32	A	459	442	8.69
33	A	415	400	0.36
34	A	340	327	10.23
35	A	338	325	1.07
36	A	285	274	75.65
37	A	263	253	0.09
38	A	247	238	17.86
39	A	198	190	2.40

Unscaled Zero Point Vibrational Energy (zpe) 29622.0 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 28514.1 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/Def2TZVPP

A	B	C
0.15685	0.15598	0.15023

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	-0.000	0.011
H2	1.735	1.277	-0.249
H3	0.206	2.153	-0.108
H4	0.619	1.314	-1.612
C5	0.677	1.262	-0.524
H6	-1.979	0.882	0.091
H7	-1.979	-0.883	0.091
H8	-1.650	-0.000	-1.407
C9	-1.496	-0.000	-0.328
H10	0.206	-2.153	-0.108
H11	1.736	-1.277	-0.249
H12	0.619	-1.314	-1.612
C13	0.678	-1.262	-0.524
H14	0.972	0.000	1.728
O15	0.050	-0.000	1.453

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1752	2.1665	2.1802	1.5318	2.1625	2.1625	2.1717	1.5277	2.1665	2.1752	2.1802	1.5318	1.9763	1.4422
H2	2.1752		1.7679	1.7626	1.0932	3.7507	4.3098	3.7996	3.4753	3.7576	2.5536	3.1334	2.7640	2.4743	2.7142
H3	2.1665	1.7679		1.7705	1.0901	2.5354	3.7453	3.1255	2.7531	4.3054	3.7576	3.8013	3.4719	2.9317	2.6637
H4	2.1802	1.7626	1.7705		1.0911	3.1364	3.8046	2.6302	2.8012	3.8013	3.1333	2.6281	2.7970	3.6070	3.3827
C5	1.5318	1.0932	1.0901	1.0911		2.7530	3.4689	2.7915	2.5207	3.4719	2.7640	2.7970	2.5238	2.5984	2.4275
H6	2.1625	3.7507	2.5354	3.1364	2.7530		1.7649	1.7701	1.0901	3.7453	4.3098	3.8046	3.4689	3.4882	2.5973
H7	2.1625	4.3098	3.7453	3.8046	3.4689	1.7649		1.7701	1.0901	2.5354	3.7507	3.1363	2.7530	3.4882	2.5973
H8	2.1717	3.7996	3.1255	2.6302	2.7915	1.7701	1.7701		1.0903	3.1256	3.7996	2.6303	2.7915	4.0880	3.3271
C9	1.5277	3.4753	2.7531	2.8012	2.5207	1.0901	1.0901	1.0903		2.7531	3.4753	2.8012	2.5207	3.2126	2.3578
H10	2.1665	3.7576	4.3054	3.8013	3.4719	3.7453	2.5354	3.1256	2.7531		1.7679	1.7705	1.0901	2.9316	2.6637
H11	2.1752	2.5536	3.7576	3.1333	2.7640	4.3098	3.7507	3.7996	3.4753	1.7679		1.7626	1.0932	2.4743	2.7143
H12	2.1802	3.1334	3.8013	2.6281	2.7970	3.8046	3.1363	2.6303	2.8012	1.7705	1.7626		1.0911	3.6070	3.3827
C13	1.5318	2.7640	3.4719	2.7970	2.5238	3.4689	2.7530	2.7915	2.5207	1.0901	1.0932	1.0911		2.5984	2.4275
H14	1.9763	2.4743	2.9317	3.6070	2.5984	3.4882	3.4882	4.0880	3.2126	2.9316	2.4743	3.6070	2.5984		0.9631
O15	1.4422	2.7142	2.6637	3.3827	2.4275	2.5973	2.5973	3.3271	2.3578	2.6637	2.7143	3.3827	2.4275	0.9631

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	110.815	C1	C5	H3	110.306
C1	C5	H4	111.339	C1	C9	H6	110.275
C1	C9	H7	110.275	C1	C9	H8	110.997
C1	C13	H10	110.306	C1	C13	H11	110.815
C1	C13	H12	111.339	C1	O15	H14	108.865
H2	C5	H3	108.142	H2	C5	H4	107.596
H3	C5	H4	108.531	C5	C1	C9	110.951
C5	C1	C13	110.932	C5	C1	O15	109.382
H6	C9	H7	108.106	H6	C9	H8	108.555
H7	C9	H8	108.555	C9	C1	C13	110.951
C9	C1	O15	105.062	H10	C13	H11	108.142
H10	C13	H12	108.531	H11	C13	H12	107.596
C13	C1	O15	109.382

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.307
2	H	0.067
3	H	0.092
4	H	0.069
5	C	-0.277
6	H	0.085
7	H	0.085
8	H	0.069
9	C	-0.248
10	H	0.092
11	H	0.067
12	H	0.069
13	C	-0.277
14	H	0.168
15	O	-0.368

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

	x	y	z	Total
	1.150	0.000	-1.033	1.545
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.153	0.000	2.710
y	0.000	-33.973	0.000
z	2.710	0.000	-34.931

Traceless
	x	y	z
x	2.299	0.000	2.710
y	0.000	-0.431	0.000
z	2.710	0.000	-1.868

Polar
3z²-r²	-3.736
x²-y²	1.820
xy	0.000
xz	2.710
yz	0.000

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

	x	y	z
x	8.506	0.000	0.104
y	0.000	8.309	0.000
z	0.104	0.000	7.956

<r²> (average value of r²) Å²

<r²>	125.959
(<r²>)^1/2	11.223

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	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: B3LYP/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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