CCCBDB calculation results Page

using model chemistry: B3LYP/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 B3LYP/3-21G*

Rotational Constants (cm^-1) from geometry optimized at B3LYP/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/3-21G*

	hartrees
Energy at 0K	-232.398177
Energy at 298.15K	-232.409307
Nuclear repulsion energy	197.668490

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3455	3324	3.36
2	A	3138	3019	44.77
3	A	3135	3016	32.77
4	A	3129	3010	4.07
5	A	3128	3009	2.08
6	A	3108	2990	47.52
7	A	3100	2982	3.99
8	A	3064	2947	6.46
9	A	3044	2929	29.82
10	A	3039	2924	12.33
11	A	1581	1521	10.62
12	A	1567	1508	8.45
13	A	1562	1502	3.96
14	A	1551	1492	0.18
15	A	1547	1488	0.01
16	A	1537	1478	0.12
17	A	1470	1414	3.31
18	A	1444	1389	15.05
19	A	1443	1389	19.08
20	A	1397	1343	29.80
21	A	1280	1231	32.88
22	A	1263	1215	38.17
23	A	1178	1133	57.19
24	A	1076	1036	1.74
25	A	1056	1016	11.95
26	A	1000	962	0.01
27	A	934	899	1.26
28	A	923	887	0.23
29	A	917	883	32.16
30	A	730	703	2.21
31	A	438	421	9.59
32	A	437	420	8.82
33	A	397	382	0.59
34	A	338	325	44.75
35	A	337	324	2.41
36	A	325	312	79.14
37	A	266	256	0.04
38	A	257	248	0.59
39	A	205	197	2.46

Unscaled Zero Point Vibrational Energy (zpe) 29896.7 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 28760.6 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 B3LYP/3-21G*

A	B	C
0.15433	0.15300	0.14830

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

Geometric Data calculated at B3LYP/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.002	-0.000	0.003
H2	1.764	1.268	-0.156
H3	0.222	2.152	-0.074
H4	0.706	1.329	-1.582
C5	0.718	1.269	-0.488
H6	-1.971	0.886	-0.022
H7	-1.970	-0.888	-0.023
H8	-1.559	-0.001	-1.518
C9	-1.474	-0.001	-0.427
H10	0.224	-2.152	-0.074
H11	1.766	-1.266	-0.156
H12	0.708	-1.328	-1.582
C13	0.719	-1.269	-0.488
H14	0.875	0.000	1.801
O15	-0.066	-0.000	1.474

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1798	2.1650	2.1854	1.5396	2.1595	2.1596	2.1768	1.5341	2.1650	2.1798	2.1854	1.5395	2.0011	1.4727
H2	2.1798		1.7800	1.7765	1.0978	3.7570	4.3141	3.8093	3.4888	3.7516	2.5340	3.1443	2.7634	2.4958	2.7595
H3	2.1650	1.7800		1.7851	1.0942	2.5322	3.7483	3.1452	2.7633	4.3040	3.7516	3.8235	3.4815	2.9281	2.6665
H4	2.1854	1.7765	1.7851		1.0951	3.1294	3.8088	2.6274	2.8026	3.8236	3.1444	2.6564	2.8180	3.6384	3.4203
C5	1.5396	1.0978	1.0942	1.0951		2.7556	3.4781	2.8035	2.5344	3.4815	2.7635	2.8180	2.5381	2.6226	2.4651
H6	2.1595	3.7570	2.5322	3.1294	2.7556		1.7745	1.7869	1.0941	3.7483	4.3141	3.8088	3.4781	3.4943	2.5791
H7	2.1596	4.3141	3.7483	3.8088	3.4781	1.7745		1.7869	1.0941	2.5322	3.7570	3.1294	2.7557	3.4943	2.5793
H8	2.1768	3.8093	3.1452	2.6274	2.8035	1.7869	1.7869		1.0942	3.1452	3.8093	2.6275	2.8035	4.1164	3.3438
C9	1.5341	3.4888	2.7633	2.8026	2.5344	1.0941	1.0941	1.0942		2.7633	3.4888	2.8026	2.5344	3.2382	2.3658
H10	2.1650	3.7516	4.3040	3.8236	3.4815	3.7483	2.5322	3.1452	2.7633		1.7800	1.7851	1.0942	2.9280	2.6666
H11	2.1798	2.5340	3.7516	3.1444	2.7635	4.3141	3.7570	3.8093	3.4888	1.7800		1.7765	1.0978	2.4957	2.7595
H12	2.1854	3.1443	3.8235	2.6564	2.8180	3.8088	3.1294	2.6275	2.8026	1.7851	1.7765		1.0951	3.6383	3.4203
C13	1.5395	2.7634	3.4815	2.8180	2.5381	3.4781	2.7557	2.8035	2.5344	1.0942	1.0978	1.0951		2.6225	2.4650
H14	2.0011	2.4958	2.9281	3.6384	2.6226	3.4943	3.4943	4.1164	3.2382	2.9280	2.4957	3.6383	2.6225		0.9966
O15	1.4727	2.7595	2.6665	3.4203	2.4651	2.5791	2.5793	3.3438	2.3658	2.6666	2.7595	3.4203	2.4650	0.9966

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	110.357	C1	C5	H3	109.416
C1	C5	H4	110.968	C1	C9	H6	109.366
C1	C9	H7	109.370	C1	C9	H8	110.720
C1	C13	H10	109.416	C1	C13	H11	110.359
C1	C13	H12	110.969	C1	O15	H14	106.675
H2	C5	H3	108.593	H2	C5	H4	108.212
H3	C5	H4	109.247	C5	C1	C9	111.088
C5	C1	C13	111.032	C5	C1	O15	109.817
H6	C9	H7	108.375	H6	C9	H8	109.486
H7	C9	H8	109.486	C9	C1	C13	111.089
C9	C1	O15	103.757	H10	C13	H11	108.592
H10	C13	H12	109.247	H11	C13	H12	108.211
C13	C1	O15	109.818

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.114
2	H	0.173
3	H	0.201
4	H	0.183
5	C	-0.534
6	H	0.199
7	H	0.199
8	H	0.176
9	C	-0.510
10	H	0.201
11	H	0.173
12	H	0.183
13	C	-0.534
14	H	0.324
15	O	-0.547

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

	x	y	z	Total
	1.348	0.001	-0.885	1.612
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.661	0.000	3.063
y	0.000	-33.076	0.001
z	3.063	0.001	-33.944

Traceless
	x	y	z
x	1.849	0.000	3.063
y	0.000	-0.273	0.001
z	3.063	0.001	-1.575

Polar
3z²-r²	-3.151
x²-y²	1.415
xy	0.000
xz	3.063
yz	0.001

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

	x	y	z
x	6.780	-0.001	0.245
y	-0.001	6.321	-0.000
z	0.245	-0.000	6.547

<r²> (average value of r²) Å²

<r²>	126.958
(<r²>)^1/2	11.268

	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/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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