CCCBDB calculation results Page

using model chemistry: B3LYP/cc-pVTZ

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/cc-pVTZ

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

Geometric Data calculated at B3LYP/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-233.770357
Energy at 298.15K	-233.781469
Nuclear repulsion energy	199.339815

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3802	3675	12.35
2	A	3108	3004	51.84
3	A	3106	3003	39.64
4	A	3099	2996	5.31
5	A	3098	2995	4.72
6	A	3082	2979	59.47
7	A	3074	2972	3.20
8	A	3038	2937	7.85
9	A	3022	2921	34.76
10	A	3017	2916	16.93
11	A	1516	1465	8.87
12	A	1506	1456	4.40
13	A	1498	1448	3.44
14	A	1487	1438	0.12
15	A	1483	1434	0.04
16	A	1474	1425	0.05
17	A	1427	1380	3.11
18	A	1405	1358	25.00
19	A	1399	1352	15.02
20	A	1364	1319	35.55
21	A	1257	1215	21.91
22	A	1233	1192	43.54
23	A	1160	1122	52.98
24	A	1046	1011	1.43
25	A	1029	995	10.59
26	A	961	929	0.00
27	A	925	894	29.56
28	A	918	887	14.37
29	A	908	878	0.03
30	A	746	721	2.26
31	A	464	449	9.53
32	A	458	443	8.56
33	A	414	400	0.33
34	A	339	328	10.05
35	A	337	326	1.09
36	A	283	274	75.43
37	A	262	253	0.09
38	A	247	238	16.32
39	A	195	189	2.62

Unscaled Zero Point Vibrational Energy (zpe) 29594.4 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 28606.0 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 B3LYP/cc-pVTZ

A	B	C
0.15692	0.15603	0.15018

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	-0.000	0.012
H2	1.735	1.279	-0.225
H3	0.202	2.151	-0.103
H4	0.635	1.317	-1.603
C5	0.681	1.263	-0.514
H6	-1.979	0.877	0.066
H7	-1.974	-0.889	0.065
H8	-1.626	-0.004	-1.429
C9	-1.488	-0.004	-0.348
H10	0.215	-2.150	-0.103
H11	1.743	-1.269	-0.226
H12	0.643	-1.312	-1.604
C13	0.689	-1.259	-0.515
H14	0.945	0.002	1.735
O15	0.025	-0.000	1.451

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1733	2.1646	2.1803	1.5312	2.1600	2.1601	2.1689	1.5259	2.1646	2.1732	2.1803	1.5312	1.9674	1.4394
H2	2.1733		1.7682	1.7633	1.0928	3.7470	4.3057	3.7940	3.4717	3.7533	2.5480	3.1321	2.7607	2.4690	2.7151
H3	2.1646	1.7682		1.7708	1.0899	2.5315	3.7422	3.1220	2.7503	4.3018	3.7533	3.8007	3.4696	2.9237	2.6602
H4	2.1803	1.7633	1.7708		1.0913	3.1325	3.8016	2.6246	2.7983	3.8006	3.1314	2.6290	2.7966	3.6006	3.3817
C5	1.5312	1.0928	1.0899	1.0913		2.7498	3.4661	2.7870	2.5182	3.4696	2.7605	2.7969	2.5222	2.5917	2.4269
H6	2.1600	3.7470	2.5315	3.1325	2.7498		1.7656	1.7708	1.0899	3.7423	4.3057	3.8017	3.4662	3.4786	2.5895
H7	2.1601	4.3057	3.7422	3.8016	3.4661	1.7656		1.7707	1.0899	2.5318	3.7471	3.1319	2.7497	3.4789	2.5899
H8	2.1689	3.7940	3.1220	2.6246	2.7870	1.7708	1.7707		1.0902	3.1232	3.7942	2.6249	2.7874	4.0771	3.3204
C9	1.5259	3.4717	2.7503	2.7983	2.5182	1.0899	1.0899	1.0902		2.7507	3.4718	2.7982	2.5183	3.2030	2.3512
H10	2.1646	3.7533	4.3018	3.8006	3.4696	3.7423	2.5318	3.1232	2.7507		1.7681	1.7708	1.0899	2.9232	2.6600
H11	2.1732	2.5480	3.7533	3.1314	2.7605	4.3057	3.7471	3.7942	3.4718	1.7681		1.7633	1.0929	2.4691	2.7153
H12	2.1803	3.1321	3.8007	2.6290	2.7969	3.8017	3.1319	2.6249	2.7982	1.7708	1.7633		1.0913	3.6006	3.3817
C13	1.5312	2.7607	3.4696	2.7966	2.5222	3.4662	2.7497	2.7874	2.5183	1.0899	1.0929	1.0913		2.5915	2.4268
H14	1.9674	2.4690	2.9237	3.6006	2.5917	3.4786	3.4789	4.0771	3.2030	2.9232	2.4691	3.6006	2.5915		0.9626
O15	1.4394	2.7151	2.6602	3.3817	2.4269	2.5895	2.5899	3.3204	2.3512	2.6600	2.7153	3.3817	2.4268	0.9626

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	110.721	C1	C5	H3	110.207
C1	C5	H4	111.378	C1	C9	H6	110.213
C1	C9	H7	110.218	C1	C9	H8	110.909
C1	C13	H10	110.211	C1	C13	H11	110.720
C1	C13	H12	111.382	C1	O15	H14	108.345
H2	C5	H3	108.204	H2	C5	H4	107.669
H3	C5	H4	108.556	C5	C1	C9	110.916
C5	C1	C13	110.897	C5	C1	O15	109.524
H6	C9	H7	108.181	H6	C9	H8	108.625
H7	C9	H8	108.625	C9	C1	C13	110.924
C9	C1	O15	104.877	H10	C13	H11	108.200
H10	C13	H12	108.555	H11	C13	H12	107.666
C13	C1	O15	109.523

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken	ESP
1	C	0.243	0.761
2	H	0.078	0.097
3	H	0.098	0.110
4	H	0.082	0.115
5	C	-0.288	-0.495
6	H	0.093	0.109
7	H	0.093	0.109
8	H	0.081	0.075
9	C	-0.276	-0.404
10	H	0.098	0.109
11	H	0.078	0.097
12	H	0.082	0.114
13	C	-0.288	-0.492
14	H	0.189	0.372
15	O	-0.362	-0.676

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

	x	y	z	Total
	1.139	0.003	-0.959	1.489
CHELPG
AIM
ESP	1.116	0.003	-0.995	1.495

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.132	0.004	2.683
y	0.004	-33.933	0.008
z	2.683	0.008	-34.732

Traceless
	x	y	z
x	2.201	0.004	2.683
y	0.004	-0.501	0.008
z	2.683	0.008	-1.700

Polar
3z²-r²	-3.399
x²-y²	1.801
xy	0.004
xz	2.683
yz	0.008

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

	x	y	z
x	8.391	0.001	0.119
y	0.001	8.179	0.001
z	0.119	0.001	7.805

<r²> (average value of r²) Å²

<r²>	125.887
(<r²>)^1/2	11.220

	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/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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