CCCBDB calculation results Page

using model chemistry: B3LYP/6-31+G**

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/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at B3LYP/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/6-31+G**

	hartrees
Energy at 0K	-233.701725
Energy at 298.15K	-233.712838
Nuclear repulsion energy	198.660038

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3810	3674	12.12
2	A	3126	3014	38.58
3	A	3125	3013	54.78
4	A	3117	3006	3.95
5	A	3117	3006	6.17
6	A	3099	2988	62.58
7	A	3091	2981	3.32
8	A	3048	2939	9.96
9	A	3032	2923	39.69
10	A	3026	2918	21.70
11	A	1520	1466	10.35
12	A	1510	1456	5.56
13	A	1502	1448	4.54
14	A	1490	1437	0.10
15	A	1487	1434	0.07
16	A	1478	1425	0.05
17	A	1432	1380	3.84
18	A	1409	1358	23.17
19	A	1403	1353	15.95
20	A	1355	1307	30.38
21	A	1259	1214	22.25
22	A	1233	1189	53.69
23	A	1153	1111	52.32
24	A	1045	1008	1.65
25	A	1028	991	12.48
26	A	960	926	0.00
27	A	928	895	26.16
28	A	920	887	21.29
29	A	911	878	0.02
30	A	747	720	2.94
31	A	465	448	9.45
32	A	460	444	10.00
33	A	418	403	0.31
34	A	340	328	8.88
35	A	339	327	1.13
36	A	287	277	89.98
37	A	270	260	0.06
38	A	251	242	20.55
39	A	199	192	4.10

Unscaled Zero Point Vibrational Energy (zpe) 29693.7 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 28630.6 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/6-31+G**

A	B	C
0.15596	0.15502	0.14912

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	-0.000	0.012
H2	1.745	1.284	-0.217
H3	0.205	2.160	-0.105
H4	0.649	1.317	-1.606
C5	0.688	1.266	-0.512
H6	-1.985	0.883	0.058
H7	-1.982	-0.890	0.057
H8	-1.624	-0.002	-1.441
C9	-1.492	-0.002	-0.355
H10	0.212	-2.159	-0.105
H11	1.749	-1.277	-0.218
H12	0.653	-1.314	-1.606
C13	0.692	-1.264	-0.513
H14	0.938	0.001	1.751
O15	0.018	-0.000	1.455

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1827	2.1733	2.1859	1.5361	2.1680	2.1681	2.1750	1.5305	2.1733	2.1827	2.1859	1.5361	1.9788	1.4438
H2	2.1827		1.7755	1.7698	1.0973	3.7616	4.3231	3.8081	3.4853	3.7700	2.5609	3.1417	2.7721	2.4833	2.7254
H3	2.1733	1.7755		1.7779	1.0943	2.5404	3.7563	3.1313	2.7597	4.3191	3.7700	3.8110	3.4823	2.9397	2.6713
H4	2.1859	1.7698	1.7779		1.0957	3.1453	3.8150	2.6326	2.8082	3.8109	3.1412	2.6307	2.8030	3.6169	3.3917
C5	1.5361	1.0973	1.0943	1.0957		2.7602	3.4790	2.7962	2.5271	3.4823	2.7720	2.8032	2.5304	2.6046	2.4341
H6	2.1680	3.7616	2.5404	3.1453	2.7602		1.7726	1.7780	1.0943	3.7564	4.3231	3.8151	3.4790	3.4916	2.5971
H7	2.1681	4.3231	3.7563	3.8150	3.4790	1.7726		1.7780	1.0943	2.5405	3.7616	3.1448	2.7600	3.4919	2.5974
H8	2.1750	3.8081	3.1313	2.6326	2.7962	1.7780	1.7780		1.0947	3.1322	3.8083	2.6330	2.7966	4.0934	3.3296
C9	1.5305	3.4853	2.7597	2.8082	2.5271	1.0943	1.0943	1.0947		2.7600	3.4854	2.8081	2.5271	3.2153	2.3568
H10	2.1733	3.7700	4.3191	3.8109	3.4823	3.7564	2.5405	3.1322	2.7600		1.7754	1.7779	1.0943	2.9394	2.6711
H11	2.1827	2.5609	3.7700	3.1412	2.7720	4.3231	3.7616	3.8083	3.4854	1.7754		1.7698	1.0973	2.4833	2.7255
H12	2.1859	3.1417	3.8110	2.6307	2.8032	3.8151	3.1448	2.6330	2.8081	1.7779	1.7698		1.0957	3.6169	3.3916
C13	1.5361	2.7721	3.4823	2.8030	2.5304	3.4790	2.7600	2.7966	2.5271	1.0943	1.0973	1.0957		2.6045	2.4340
H14	1.9788	2.4833	2.9397	3.6169	2.6046	3.4916	3.4919	4.0934	3.2153	2.9394	2.4833	3.6169	2.6045		0.9670
O15	1.4438	2.7254	2.6713	3.3917	2.4341	2.5971	2.5974	3.3296	2.3568	2.6711	2.7255	3.3916	2.4340	0.9670

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	110.858	C1	C5	H3	110.293
C1	C5	H4	111.215	C1	C9	H6	110.268
C1	C9	H7	110.272	C1	C9	H8	110.796
C1	C13	H10	110.295	C1	C13	H11	110.858
C1	C13	H12	111.219	C1	O15	H14	108.718
H2	C5	H3	108.211	H2	C5	H4	107.608
H3	C5	H4	108.549	C5	C1	C9	110.987
C5	C1	C13	110.903	C5	C1	O15	109.497
H6	C9	H7	108.181	H6	C9	H8	108.627
H7	C9	H8	108.628	C9	C1	C13	110.992
C9	C1	O15	104.779	H10	C13	H11	108.208
H10	C13	H12	108.547	H11	C13	H12	107.607
C13	C1	O15	109.496

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)

Number	Element	Mulliken	ESP
1	C	0.291	0.750
2	H	0.135	0.093
3	H	0.160	0.107
4	H	0.147	0.108
5	C	-0.503	-0.468
6	H	0.156	0.105
7	H	0.156	0.105
8	H	0.143	0.065
9	C	-0.455	-0.366
10	H	0.160	0.107
11	H	0.135	0.093
12	H	0.147	0.108
13	C	-0.503	-0.467
14	H	0.331	0.407
15	O	-0.499	-0.747

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

	x	y	z	Total
	1.255	0.002	-1.196	1.734
CHELPG
AIM
ESP	1.227	0.002	-1.202	1.717

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.200	0.003	2.994
y	0.003	-34.132	0.005
z	2.994	0.005	-35.378

Traceless
	x	y	z
x	2.555	0.003	2.994
y	0.003	-0.343	0.005
z	2.994	0.005	-2.212

Polar
3z²-r²	-4.424
x²-y²	1.932
xy	0.003
xz	2.994
yz	0.005

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

	x	y	z
x	8.269	0.009	0.066
y	0.009	8.179	0.002
z	0.066	0.002	7.877

<r²> (average value of r²) Å²

<r²>	126.793
(<r²>)^1/2	11.260

	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/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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